26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-168.93950039 magmom=11.9999936 free_energy=-168.94843185 stress="-0.01337302545914169 3.368147387711526e-05 -0.007715238338597033 3.368147387711526e-05 -0.01556462925888177 -3.292394815601594e-05 -0.007715238338597033 -3.292394815601594e-05 -0.013093375123352693" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88232000       0.00000000       2.32918000      -0.00000092       0.00000522       0.00010371
Cr       5.96297000       2.92380000       2.32918000       0.00000020      -0.00001676       0.00010325
Cr       0.00000000       1.52722000       0.00000000       0.00074507      -0.55229492      -0.00511145
Cr       0.00000000       4.32038000       0.00000000      -0.00080834       0.55235884       0.00501698
Cr       5.08065000       4.45102000       0.00000000       0.00068343      -0.55229284      -0.00473881
Cr       5.08065000       1.39658000       0.00000000      -0.00072558       0.55240055       0.00466995
O        1.47652000       1.35237000       1.13757000       0.36273466       0.25616897       0.19182767
O       10.44942000       4.49523000       3.52079000      -0.36253057      -0.25626609      -0.19169214
O       10.44942000       1.35237000       3.52079000      -0.36248343       0.25699338      -0.18852194
O        1.47652000       4.49523000       1.13757000       0.36241302      -0.25716113       0.18846278
O        6.55717000       4.27617000       1.13757000       0.36273837       0.25610979       0.19180049
O        5.36877000       1.57143000       3.52079000      -0.36245318      -0.25624653      -0.19165170
O        5.36877000       4.27617000       3.52079000      -0.36242691       0.25687035      -0.18874366
O        6.55717000       1.57143000       1.13757000       0.36235049      -0.25706473       0.18861330
O        9.48017000       0.00000000       1.13972000      -0.21924282       0.00024217       0.03799343
O        2.44577000       0.00000000       3.51865000       0.21929144      -0.00061338      -0.03810573
O        4.39952000       2.92380000       1.13972000      -0.21912518       0.00006960       0.03806094
O        7.52642000       2.92380000       3.51865000       0.21919085      -0.00060281      -0.03815745
O        2.51968000       2.92380000       3.66385000       0.38332496      -0.00330149      -0.57042120
O        9.40627000       2.92380000       0.99451000      -0.38342219       0.00381192       0.57049775
O        7.60033000       0.00000000       3.66385000       0.38333646      -0.00291085      -0.57043533
O        4.32562000       0.00000000       0.99451000      -0.38337738       0.00362272       0.57048584
Zn       2.52605000       2.92380000       1.65894000      -0.00162102      -0.00003171       0.10821522
Zn       9.39990000       2.92380000       2.99943000       0.00151193       0.00007347      -0.10824575
Zn       7.60670000       0.00000000       1.65894000      -0.00160513      -0.00002021       0.10820012
Zn       4.31925000       0.00000000       2.99943000       0.00150179       0.00009648      -0.10822625
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.80466084 magmom=11.9999042 free_energy=-166.81580352 stress="-0.038402393731895856 0.0051965575779296756 -0.02010733592150042 0.0051965575779296756 -0.030858668930840515 -0.0073384286210151145 -0.02010733592150042 -0.0073384286210151145 -0.032546908476271785" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96791000       5.82175000       2.39812000       0.49163503       1.19856517      -1.88177732
Cr       5.98114000       2.92447000       2.27532000      -0.47050824       0.95390854       0.13105283
Cr       1.74168000       1.50582000       4.59287000       0.13190837       0.90519534       1.59729005
Cr      10.10579000       4.32493000       0.04338000       0.41336701       0.62973593      -0.59618752
Cr       6.83674000       4.46720000       4.65587000       0.41285041      -0.13501933       0.65358160
Cr       6.92332000       1.34908000       4.64033000      -1.05983519       0.94486374      -0.69028122
O        1.54912000       1.36527000       1.01783000      -0.37181147      -0.26003574       0.84616750
O       10.46492000       4.57204000       3.66346000      -2.20440866      -0.96978012      -0.70949140
O       10.26740000       1.31923000       3.37843000       1.43713465       0.30963543       1.51401452
O        1.26210000       4.43445000       1.23154000       2.44213127       0.39839823       0.79334743
O        6.63711000       4.30858000       0.99278000      -0.31494168      -0.97014525       0.78142111
O        5.47863000       1.49300000       3.63183000      -1.46394254       0.39099685      -1.43216972
O        5.41702000       4.21162000       3.45441000      -0.93510599       1.35861257       0.01843146
O        6.48097000       1.63041000       1.14118000       2.28035560      -1.14068081       0.92992994
O        9.39310000       0.08211000       1.18654000       1.11310397      -0.30058741      -0.50652717
O        2.45131000       0.04879000       3.53157000      -0.18800103      -0.44817102      -0.33688419
O        4.42256000       3.03648000       1.00946000      -0.72409422      -1.54105616       1.64899027
O        7.49882000       3.01569000       3.39049000       1.15866527      -0.61768675       1.09002079
O        2.45385000       3.08292000       3.62483000       0.32640621      -0.99059373      -0.34047842
O        9.46033000       2.99213000       1.07694000      -0.97282749      -1.34727888      -0.91813842
O        7.74772000       0.01150000       3.78864000      -0.03066639       0.35763416      -2.00779413
O        4.36783000       5.80308000       1.12854000       0.13280595      -0.00856565      -1.44473114
Zn       2.58330000       2.95714000       1.66198000      -0.47386777      -0.28989178      -0.38979665
Zn       9.37709000       2.87379000       2.97752000      -0.29384738       1.21723324       0.25563061
Zn       7.60068000       5.79969000       1.65532000      -0.53387811       0.52139310       0.50029645
Zn       4.35714000       0.00691000       3.04835000      -0.30262754      -0.16667968       0.49408273
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.98750569 magmom=11.9997996 free_energy=-165.99516601 stress="-0.013631662999235798 0.005242626787180242 -0.0047801784213876855 0.005242626787180242 -0.04061216379347134 -0.0010522589820079842 -0.0047801784213876855 -0.0010522589820079842 -0.018723013674373547" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90351000       0.04556000       2.40731000       1.37072795      -0.60651933       0.34794568
Cr       5.99957000       3.00393000       2.21517000       0.74135015      -2.46018586       2.77186451
Cr       1.75115000       1.53569000       4.59182000       1.29660951      -0.29613388       0.40721303
Cr      10.04264000       4.32632000       0.08457000       0.27763414       1.30473283      -1.90794660
Cr       5.08527000       4.49088000       0.00025000       1.04163833      -2.34682991      -1.45798089
Cr       6.96247000       1.29986000       4.58079000       0.78294116       3.58165202      -0.88017476
O        1.44526000       1.31810000       0.98868000       1.33356993       0.78683554       1.18326225
O       10.08650000       4.52440000       3.68427000       2.06728589       0.58508952      -0.33654042
O       10.37259000       1.33357000       3.57690000      -0.82886563       0.64719024      -0.89218081
O        1.41262000       4.51538000       1.45007000      -0.39190004      -1.26508080      -1.80845679
O        6.65252000       4.09383000       1.00615000       0.71662808       2.03375375      -0.39606077
O        5.43354000       1.52899000       3.50526000       0.50971699       0.79796987       0.22263506
O        5.38079000       4.37159000       3.43080000       0.90730597      -1.80326735       0.00291720
O        6.75299000       1.49028000       1.25384000      -2.19967167       1.35972708      -1.02997276
O        9.57381000       0.14914000       1.13094000      -3.07228706      -1.73545684      -0.11356456
O        2.37147000       0.03321000       3.47765000       0.94364782      -0.35761721       0.34836120
O        4.42732000       2.91857000       1.15586000       0.21180574       0.00727061      -1.13199516
O        7.55705000       2.97574000       3.45862000      -1.42048774      -0.04262879       0.46772099
O        2.37441000       3.00683000       3.59758000       0.45920638       0.05856046       0.13940567
O        9.35193000       2.79441000       0.87201000      -0.88223749       0.90042512       2.55383800
O        7.87572000       0.06880000       3.57849000      -1.43422815      -0.72592095       1.03475755
O        4.47235000       5.83816000       0.94856000      -1.00430909      -0.43432421       1.75036018
Zn       2.62742000       2.98526000       1.63860000      -1.32422471      -0.37700257       0.05889997
Zn       9.33948000       2.87472000       2.95923000       0.95552048       0.12683873      -0.36549576
Zn       7.55236000       5.75044000       1.67772000       1.23805851      -0.70840480      -0.41739094
Zn       4.39056000       0.01179000       3.15388000      -2.29543545       0.96932671      -0.55142108
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-163.75945638 magmom=11.9998232 free_energy=-163.7798243 stress="0.0011131842812120505 -0.0067132049927363414 -0.006231913492168216 -0.0067132049927363414 -0.05039917190258379 -0.002274670322039941 -0.006231913492168216 -0.002274670322039941 -0.03927079888269956" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.87219000       0.11151000       2.41708000       1.06543020      -2.07997512      -0.35516702
Cr       6.06878000       2.98657000       2.28286000      -0.58210716      -0.93000630      -1.52548912
Cr       1.86041000       1.60206000       4.63998000      -2.23708601      -2.30146086       1.24462395
Cr       9.92096000       4.35481000       0.02834000       0.46918632      -1.58317835      -0.78937952
Cr       6.95271000       4.42466000       4.57764000       0.23105665       1.45408313       2.99217940
Cr       7.06218000       1.35582000       4.46688000      -1.16874476      -1.37913459       4.26841191
O        1.43293000       1.40309000       1.23901000       0.44615409       0.24581617      -0.02355953
O        9.98530000       4.59369000       3.62654000       2.17020879      -0.04439891      -0.76091147
O       10.43888000       1.39281000       3.71223000      -1.39085542      -0.29419043      -1.72507975
O        1.55681000       4.51738000       1.37707000      -2.00548352       0.31270306      -1.10860985
O        6.79154000       4.10013000       1.00218000      -1.14601242       0.10636388      -0.28333625
O        5.45072000       1.73713000       3.35024000      -1.41591957      -3.43386155       1.86363190
O        5.51427000       4.33111000       3.42325000      -1.94149055       1.13850111      -0.66823587
O        6.75221000       1.53616000       1.11507000      -0.43505285      -0.52261924      -0.45894432
O        9.45522000       5.75724000       1.06439000      -0.66657141       2.06851844       1.78077422
O        2.36054000       5.73844000       3.46347000       0.86756123       0.97242188       1.12260683
O        4.53647000       2.69686000       1.20029000      -1.29968994       1.77656296      -1.05641250
O        7.37364000       2.86786000       3.67937000       3.71064336       1.71966664      -3.12167245
O        2.37290000       2.87159000       3.64888000       1.32168879       1.93876122      -1.03360505
O        9.04988000       2.75005000       0.97751000       2.00478175       1.15416024       0.69931551
O        7.73770000       0.03521000       3.50433000       0.61180296      -0.87267749       0.27857970
O        4.45475000       0.08697000       0.85052000      -0.35267971      -0.69925420       0.31893360
Zn       2.62669000       3.00319000       1.58964000       0.49400396      -0.46648329       0.25302552
Zn       9.32496000       2.90427000       2.91585000       0.59635879      -0.06838242       0.07045114
Zn       7.51155000       5.63102000       1.67779000       0.82312555       1.77247098      -1.26546948
Zn       4.33315000       0.07394000       3.31691000      -0.17030913       0.01559305      -0.71666152
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-163.80695563 magmom=12.0001768 free_energy=-163.82349431 stress="-0.039478065632001014 -0.017085141191444855 -0.01732585779221976 -0.017085141191444855 -0.02506502227572637 0.020681945785386912 -0.01732585779221976 0.020681945785386912 -0.050982419266119405" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.89620000       0.05691000       2.39317000       1.44985404       0.80331496      -2.23673860
Cr       6.08349000       2.87187000       2.31793000      -2.20397348       0.63276604      -0.79267067
Cr       0.13244000       1.61800000       0.09505000      -2.74796607      -1.18319227      -0.88841534
Cr      11.58549000       4.30033000       4.60335000       3.81089314      -0.22438973       3.35508306
Cr       7.04849000       4.41566000       4.60700000      -4.37684454      -0.50591969       0.90567575
Cr       7.09950000       1.35296000       4.53866000      -4.63023215      -0.49400781      -1.14321416
O        1.43282000       1.53459000       1.45684000       0.11882587      -0.45666683      -1.50823022
O       10.32957000       4.66536000       3.46689000      -2.60462969      -2.75470722       0.30914062
O       10.30921000       1.37345000       3.52203000       0.63175371       0.68591006       1.10057986
O        1.33695000       4.57640000       1.04984000       0.54442826      -0.38134390       0.89677466
O        6.72168000       4.11403000       0.87631000       0.78749833      -0.57102788       1.30245055
O        5.38686000       1.54748000       3.49067000       1.71649463       1.16542294      -0.13058432
O        5.50269000       4.33846000       3.35402000      -0.09238554      -0.44472083      -0.14999596
O        6.61009000       1.62287000       0.86477000       3.67717906      -0.91808706       3.34582959
O        9.30187000       5.66521000       1.23198000       1.36063549       1.77891449      -0.49678744
O        2.39115000       5.74683000       3.66617000      -0.57739471       1.37301659      -0.89513539
O        4.51250000       2.78831000       1.06041000      -0.23945886       0.90375243       0.04388445
O        7.65746000       2.97157000       3.44350000      -2.31802123      -0.79541862       0.30045793
O        2.54704000       2.99927000       3.66254000      -0.87393336      -0.05381094       0.11723314
O        9.08714000       2.99954000       1.09363000       1.78895650      -0.30920821      -3.09640410
O        7.61615000       5.73876000       3.56457000       1.54408489       2.08479324      -1.77396278
O        4.39316000       0.00977000       0.80417000       0.69451104      -0.74620334       0.33233336
Zn       2.63152000       3.01656000       1.54053000       0.07424263       0.83836576       0.20867840
Zn       9.35735000       2.93768000       2.89474000       2.69568627      -0.21315679       0.79446837
Zn       7.50472000       5.57579000       1.62898000      -0.12184947       1.65154116       0.48014088
Zn       4.24776000       0.15223000       3.47590000      -0.10835475      -1.86593656      -0.38059164
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.58261716 magmom=12.0000767 free_energy=-165.58542994 stress="-0.038333351655907524 -0.005684516121232869 -0.0064668964304487745 -0.005684516121232869 -0.04480623124069494 0.014797046993584494 -0.0064668964304487745 0.014797046993584494 -0.038196746841457845" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95277000       0.03402000       2.30762000       0.04604608       0.33811117       2.15676545
Cr       5.99531000       2.81623000       2.29756000       0.04961187       1.00134523      -1.32413827
Cr      10.20003000       1.59153000       0.12204000      -1.44937870      -1.56587191      -1.83281309
Cr      11.70824000       4.28223000       4.63962000       1.51799738       3.38812198      -0.64316344
Cr       6.95516000       4.43236000       4.63688000       0.60722939      -1.64250347      -2.35938508
Cr       6.97645000       1.31651000       4.60987000       2.61560859       1.38787743      -1.22080210
O        1.40636000       1.54883000       1.29202000       0.96599904      -0.22796707      -0.47583838
O       10.37087000       4.44168000       3.39655000       0.39170826       1.87733993       0.11194288
O       10.37135000       1.39093000       3.53392000       0.52355475      -0.45230978      -0.05967208
O        1.28377000       4.59043000       0.98848000       2.48727080      -0.21837671       0.99093019
O        6.68415000       3.99448000       0.92853000       0.44762231       1.18765373      -0.05506179
O        5.51783000       1.54149000       3.53583000      -2.08016225      -0.92669227      -0.25750962
O        5.47077000       4.27539000       3.29515000      -0.74095335       0.79516940       0.52821982
O        6.82125000       1.52074000       1.08299000      -2.09208286      -0.33634526      -0.05976900
O        9.42890000       0.02673000       1.26081000      -1.08837935       0.28770972      -1.29465615
O        2.28832000       0.14244000       3.66865000       1.19145297      -0.94235288      -1.39432052
O        4.45305000       2.99019000       0.99851000      -0.42960002      -1.69404543       0.84467896
O        7.55120000       2.96290000       3.25700000       1.20014900      -0.34049214       1.99818634
O        2.51158000       3.02388000       3.74109000       0.84313908      -0.82154759      -1.91056988
O        9.30886000       2.96478000       0.84519000      -1.97279936      -0.97967347       3.06660109
O        7.70099000       5.80635000       3.51250000      -0.18998589       0.73051496       1.38185027
O        4.43026000       5.73767000       0.81715000      -1.48789929       0.81031891       2.02788151
Zn       2.63136000       3.05978000       1.51589000      -0.73846919       0.42438587       0.62076904
Zn       9.47397000       2.94619000       2.91518000      -1.51879885      -1.36124381      -0.19974788
Zn       7.49934000       5.62627000       1.60706000       0.22126626       0.35554428      -0.21095099
Zn       4.19744000       0.13556000       3.56664000       0.67985331      -1.07467083      -0.42942725
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-167.27554482 magmom=11.9999927 free_energy=-167.28416409 stress="-0.015636370182140657 -0.0001123348060778294 -0.020576085652491378 -0.0001123348060778294 -0.010632270343262272 0.0010230102965686717 -0.020576085652491378 0.0010230102965686717 -0.005777629675670774" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99471000       0.06483000       2.30726000       0.99536034       0.22668425      -0.77644044
Cr       5.93838000       2.82200000       2.23825000       0.67537837       1.25500203       1.65406146
Cr      10.07453000       1.55079000       0.05121000       1.78064638       1.63801636       0.15852143
Cr      11.88078000       4.37919000       4.63164000       0.44410762      -0.66811273      -0.46859042
Cr       6.89166000       4.41328000       4.55920000      -0.53122003       0.05375324       1.57688414
Cr       6.97332000       1.33231000       4.64811000      -1.65052190       0.80646961      -0.89075677
O        1.51741000       1.46541000       1.08326000      -0.49748054      -0.61205402      -0.01343552
O       10.46134000       4.52778000       3.43656000      -0.79573290      -0.46479326       0.15347725
O       10.48364000       1.33037000       3.54995000      -2.03595417       0.72129494      -1.20469069
O        1.55566000       4.57123000       1.10240000      -1.21111397       0.96535503      -0.43798081
O        6.69822000       4.08180000       0.96592000      -0.57857371       0.08319273      -0.03997784
O        5.40890000       1.49929000       3.49188000       0.28672746       0.29929939       0.51662873
O        5.39419000       4.29084000       3.36124000      -0.07005121       0.00419615      -0.01871290
O        6.61724000       1.45201000       1.19015000       0.01532963       0.17678120      -0.44228056
O        9.45279000       0.13344000       1.09958000      -0.72402581      -1.97114424       0.94542285
O        2.35566000       0.14665000       3.45309000       0.45231432      -1.11029581       0.94851068
O        4.43221000       2.91707000       1.06243000      -0.22170923      -0.52818446      -0.36156027
O        7.48634000       2.88603000       3.43208000       1.39789547      -0.05058315       0.05859136
O        2.48804000       2.96691000       3.63665000      -0.31380995       0.73617588       0.14040461
O        9.24430000       2.83945000       1.04396000       0.82475572       1.16405622      -0.98160074
O        7.72888000       0.02447000       3.67784000       0.21930011      -0.39075608      -1.36545560
O        4.35956000       5.77956000       0.97656000       0.57889298      -0.72885555      -0.77122027
Zn       2.59596000       3.10024000       1.52529000       0.12540944      -1.08346759       0.71508960
Zn       9.51502000       2.89831000       2.92304000      -1.06032107       0.14351160       0.77294268
Zn       7.50179000       5.67346000       1.59185000       0.77256752       0.10043261       0.63935930
Zn       4.19608000       0.07332000       3.60594000       1.12182911      -0.76597434      -0.50719126
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-167.25554876 magmom=12.0000862 free_energy=-167.26093328 stress="-0.027688097013829554 0.005310145654073946 -0.018088831370869047 0.005310145654073946 -0.024310479771294892 -0.0076662556927506505 -0.018088831370869047 -0.0076662556927506505 -0.015237786304614639" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.89191000       0.09281000       2.26578000      -1.06656902      -0.96633289       0.22786284
Cr       5.92038000       2.88471000       2.26074000       1.18730905      -0.37202334       1.00543940
Cr      11.81224000       1.61286000       4.64979000       0.11948994      -0.85945430       0.96656519
Cr       1.86115000       4.40640000       4.61300000      -2.20372607      -0.49388920      -0.50825472
Cr       6.83156000       4.43174000       4.53606000       1.75246917      -0.58474697       0.34098643
Cr       5.12790000       1.34042000       0.00396000      -0.74366370      -0.00587736      -0.66873602
O        1.51333000       1.30743000       0.91508000      -0.03051635       1.28722808       0.44693182
O       10.48945000       4.58992000       3.50911000      -0.55679826      -0.81428178      -0.71152169
O       10.37979000       1.34928000       3.45192000       0.76147115      -0.47000037       0.10050501
O        1.59962000       4.68556000       1.05995000       0.35320932      -1.31758777      -0.34713697
O        6.56019000       4.16857000       1.00675000       0.26427469      -0.25408715       1.27051893
O        5.38358000       1.55215000       3.50522000      -0.39754706       0.00246720      -0.27917022
O        5.38871000       4.27898000       3.48687000      -0.98318980      -0.28862619      -0.46864016
O        6.45601000       1.46194000       1.17754000       2.20695644      -0.29091046       0.49935896
O        9.41720000       5.82515000       1.08499000       0.67781981       0.62340897       0.09761165
O        2.41019000       5.79302000       3.40490000       0.33685085       1.34549459       0.43193779
O        4.42633000       2.80988000       1.08616000      -1.29551021       1.15215241       0.24459380
O        7.59944000       2.80295000       3.60199000      -0.22480199       0.61463334      -1.74726673
O        2.40796000       2.97172000       3.60182000       0.71536999       0.46026984      -0.75274958
O        9.34182000       2.97718000       1.00097000       0.74307349      -0.29867876      -0.25395277
O        7.73199000       5.78115000       3.65555000      -0.35676891      -0.44219018      -0.82763855
O        4.39312000       5.79681000       0.91140000      -1.12434978       0.16894581       0.57336476
Zn       2.55541000       3.08284000       1.56838000       0.07064506      -0.80600276       0.10511108
Zn       9.49420000       2.86989000       2.96190000      -1.32606276       1.85009115       0.18023096
Zn       7.53921000       5.71126000       1.60643000       0.19594750       0.21184222       0.35526647
Zn       4.25404000       5.83893000       3.61925000       0.92461747       0.54815589      -0.28121771
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.51504816 magmom=12.0001095 free_energy=-166.51615655 stress="-0.031414952981193824 -2.1226336446614065e-05 -0.007219840234732753 -2.1226336446614065e-05 -0.04474259335041721 0.008563613113483774 -0.007219840234732753 0.008563613113483774 -0.0365937305093898" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.89288000       0.05984000       2.20505000       0.63405266      -1.28291060       0.66971771
Cr       5.97249000       2.93856000       2.35892000      -0.85984161      -2.56452130      -1.73598238
Cr      11.82524000       1.66087000       4.60195000       1.20396222      -1.88265985      -0.89485114
Cr       1.88450000       4.40814000       4.57222000      -0.55806486       1.49318925      -1.70256530
Cr       6.84381000       4.44680000       4.56159000       0.21138530      -2.65671845       0.22312243
Cr       6.74976000       1.32808000       4.61771000       2.83415247       0.69730470       2.54200080
O        1.47179000       1.36124000       0.84023000       0.50025626      -0.08975065       1.23331684
O       10.44882000       4.49494000       3.42864000       0.45755873       0.47663371      -0.55677728
O       10.43436000       1.30671000       3.39503000      -0.51094681       0.68103480      -0.01751802
O        1.66447000       4.59967000       0.88046000       0.07512875       0.07906440       0.91826908
O        6.37885000       4.23688000       1.24171000       1.68382932       1.22952288      -0.99186086
O        5.37039000       1.62206000       3.55098000      -1.67741401      -1.00414629      -0.98689529
O        5.29044000       4.15308000       3.57217000       0.25926470       0.14173499       0.53993069
O        6.59763000       1.48389000       1.20292000      -0.83188654       0.56977864      -0.82898291
O        9.51503000       5.77095000       1.14039000      -1.08370447       0.99870789      -1.01062791
O        2.43588000       5.79272000       3.41167000       0.31506588       1.43308145      -0.47244078
O        4.32431000       2.84756000       1.14579000       1.28514954      -0.12619659      -0.29479409
O        7.58971000       2.83847000       3.47921000      -0.56912381       0.23863906       0.33313355
O        2.42152000       2.95276000       3.50184000       0.47473503      -0.09670211       0.16263493
O        9.60118000       3.11777000       0.85450000      -2.36770046      -1.79437687       3.33187321
O        7.61626000       5.66537000       3.53366000       0.01126327       1.08453445       0.82967944
O        4.29818000       5.76266000       0.85277000      -0.81792186       1.42154513       1.08138614
Zn       2.49346000       3.00103000       1.63023000      -0.04049547      -0.34995263      -0.98116498
Zn       9.41362000       2.94246000       3.02700000       0.11403696       0.18386041      -0.42763947
Zn       7.60848000       5.76760000       1.63461000       0.09417141       0.03065673      -0.70035329
Zn       4.36974000       5.76899000       3.62476000      -0.83691260       1.08864682      -0.26261113
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.65201811 magmom=11.9999178 free_energy=-165.66556362 stress="-0.030930477068911184 -0.002234597168327374 -0.027886692066253375 -0.002234597168327374 -0.015166449537796176 -0.004006587143179465 -0.027886692066253375 -0.004006587143179465 -0.010782591910106595" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.91164000       5.78073000       2.14385000       1.54287898       2.11370928      -1.45067958
Cr       5.99579000       2.86992000       2.37511000      -2.77853562      -0.02653733      -2.48349807
Cr       1.75455000       1.62703000       4.49631000      -0.22392483       0.04746442       0.97259019
Cr       1.83936000       4.45438000       4.44521000       0.36211513      -0.53356250       1.72146189
Cr       5.10265000       4.35584000       0.00328000      -1.67445153       1.10133252       0.16979334
Cr       4.92328000       1.35609000       0.00922000       0.83008762      -0.58488051       1.58263273
O        1.46202000       1.45026000       0.96273000      -0.21638992      -2.22964579       0.11822567
O       10.53575000       4.47980000       3.23462000      -0.62694474      -0.34689574       0.92468730
O       10.52544000       1.34933000       3.38509000      -1.31825716       0.51633730       0.11496015
O        1.74596000       4.49757000       0.76422000      -1.13429075       1.39470149       1.41460252
O        6.37333000       4.46563000       1.37331000       0.61827952      -0.68387417      -0.25421393
O        5.18588000       1.53232000       3.51678000       1.58547404       1.33001880      -0.55494915
O        5.23118000       3.93030000       3.74049000       0.70658370       1.32511054      -0.28839471
O        6.59398000       1.65645000       1.08880000       0.12560794      -0.89652217      -0.28508593
O        9.51112000       0.07480000       1.01560000      -0.16028025      -0.51399739      -0.47498767
O        2.49881000       0.20643000       3.30335000       0.15008169      -1.32368213       0.56425104
O        4.48902000       2.85900000       1.17710000      -1.53708893       0.18691172      -0.13258884
O        7.48356000       2.96884000       3.38143000       1.87277359      -0.72826756       2.41403476
O        2.52813000       2.91688000       3.53482000       0.24074428       0.67668630      -0.26463709
O        9.59563000       2.98248000       1.09309000      -0.46084004       0.25030885      -1.88303795
O        7.41654000       5.76717000       3.60419000       0.72615841      -0.16493013      -0.05984588
O        4.09384000       0.00508000       0.89759000       1.21387842       0.18266009      -0.09548038
Zn       2.39729000       2.85776000       1.65273000       1.47068290       1.13729920      -0.77889669
Zn       9.29980000       3.07197000       3.09256000       0.94724396      -1.18812630      -0.90917202
Zn       7.71085000       0.01314000       1.63646000      -0.67900549       0.52540727       0.00398403
Zn       4.48442000       5.71913000       3.62633000      -1.58258088      -1.56702608      -0.08575571
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.02019034 magmom=12.0000405 free_energy=-164.0378957 stress="-0.03918722861443966 0.011051118678263515 -0.003457053671919365 0.011051118678263515 -0.057113285459320574 -0.007390740500312262 -0.003457053671919365 -0.007390740500312262 -0.04333747915091285" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00424000       5.74882000       2.02313000      -1.96260783       0.84742485       3.96628018
Cr       5.90957000       2.80192000       2.30508000       2.42189564       1.67357332       1.32963130
Cr       1.83576000       1.61953000       4.44392000      -2.35071731       0.22927704      -0.32350839
Cr       1.81072000       4.46252000       4.40561000      -0.60892809      -0.71383871       1.41838991
Cr       5.04430000       4.33147000       0.14770000       0.69803454       2.80958454      -1.27459646
Cr       4.90619000       1.35203000       0.11630000       1.36159961       1.32882775      -1.42820813
O        1.43017000       1.21219000       1.04842000       1.92833367       3.93592220      -2.07901098
O       10.59299000       4.45685000       3.24192000      -1.33640845       0.37297987      -0.27115169
O       10.47158000       1.46705000       3.40325000       0.25202441      -0.00784908      -0.27796057
O        1.57008000       4.62352000       0.85306000       1.97772679      -2.86185871      -0.50957778
O        6.44840000       4.54154000       1.35899000      -0.19130984      -1.19945848       0.39549877
O        5.29990000       1.57668000       3.43440000      -0.52814433      -1.43212428       0.47246093
O        5.32190000       3.91359000       3.83071000      -1.21046066       1.56110445      -1.16104940
O        6.54344000       1.69492000       0.94418000       0.92272957      -0.67438368       1.24856792
O        9.49682000       0.09651000       0.80266000      -0.04858424      -0.96469399       1.37678383
O        2.53650000       0.21300000       3.27017000       0.60994698      -1.53316743       0.04432829
O        4.44178000       2.85458000       1.19127000      -2.68842485       0.47161486       1.19399106
O        7.49724000       3.00241000       3.64125000      -0.32958309      -0.79412474      -1.01912443
O        2.66904000       3.04731000       3.61761000       0.37852244      -0.72141845      -1.69124276
O        9.47588000       2.88009000       0.97400000       0.18890788       1.40969699      -0.28016524
O        7.35666000       0.08599000       3.72853000       1.60250629      -2.57111754      -1.92612717
O        4.09449000       0.08974000       0.90964000      -0.83910337      -1.73375241       1.69911139
Zn       2.34795000       2.74894000       1.62313000       0.97017240       1.23917784       0.15749157
Zn       9.24628000       3.14981000       3.10952000       1.08133057      -1.35460969      -0.94679596
Zn       7.78359000       0.14147000       1.63248000      -1.13025296       0.12037340       0.47547463
Zn       4.53336000       5.61047000       3.62453000      -1.16920574       0.56284009      -0.58949084
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.90353156 magmom=11.9999705 free_energy=-164.90833481 stress="-0.01085518835077986 -0.00032468573267549705 -0.01959201744207601 -0.00032468573267549705 -0.03266005650105664 0.0041953729649629404 -0.01959201744207601 0.0041953729649629404 -0.005991039698985976" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.02521000       5.79841000       2.05842000       0.18084878       0.76302632      -0.33200514
Cr       5.89876000       2.84435000       2.30691000       0.11580165       0.08424020       2.60120251
Cr       1.77186000       1.67369000       4.38990000       2.15222145      -0.98722397       0.28005966
Cr       1.76914000       4.40341000       4.45319000       1.73063066       0.58648603      -1.61579867
Cr       5.02272000       4.46091000       0.24608000      -0.44048239      -0.49200580      -1.21270864
Cr       4.95961000       1.34182000       0.15293000       0.09813704       0.47526361      -0.72045638
O        1.57600000       1.33520000       0.75875000      -1.30461815      -1.41917007      -0.19664370
O       10.47240000       4.52730000       3.26867000       0.25801945       0.17335505       0.56456097
O       10.51795000       1.54107000       3.37734000      -0.91387604      -0.77450714      -1.83709945
O        1.61647000       4.38839000       0.92720000      -1.04989642       0.94909256      -0.19647834
O        6.47451000       4.35234000       1.33941000       0.45706547       0.01435145      -0.52219422
O        5.45742000       1.44722000       3.46603000      -0.82130506      -0.49245038      -0.19581697
O        5.37682000       4.05449000       3.68290000       0.66513638      -1.65251067      -0.30795584
O        6.60524000       1.57962000       1.01323000      -0.36088721       0.65442534       0.55663597
O        9.53942000       5.81667000       0.89066000      -0.30366464       1.04027794       0.72268621
O        2.57065000       5.78150000       3.28707000      -0.72328212       1.05622430       0.45165219
O        4.12438000       2.89927000       1.33633000       4.68267637      -0.33616729      -1.20957698
O        7.39006000       2.91615000       3.72736000       1.67455617      -0.05373362      -1.33491322
O        2.77077000       3.05725000       3.47169000      -1.96151352      -0.61497161       1.22595734
O        9.44185000       3.00349000       0.66376000      -1.09433094      -1.08334755       2.66240281
O        7.53560000       5.79276000       3.66428000       0.07314335       0.18177100       0.62398035
O        4.09154000       5.82262000       1.09221000       0.97904424       0.07724786      -0.54906515
Zn       2.34057000       2.72567000       1.60396000      -0.51184321       1.31379207       0.48467950
Zn       9.25318000       3.14814000       3.08077000      -0.81479775      -1.01736592       0.02217515
Zn       7.79316000       0.26926000       1.65026000      -0.43353256      -1.30489721       0.81281705
Zn       4.49787000       5.54692000       3.59220000      -2.33325099       2.85879751      -0.77809703
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.84174808 magmom=11.9997564 free_energy=-164.86091259 stress="-0.05176813868909502 -0.007459674891543643 -0.020439967369919574 -0.007459674891543643 -0.03808947200810384 0.0032502859687215833 -0.020439967369919574 0.0032502859687215833 -0.029493698201890527" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.02748000       0.00865000       2.10391000      -1.90813599      -0.11423317      -1.36424317
Cr       5.90616000       2.87718000       2.40133000       3.11945505      -1.79886015       0.47612768
Cr       1.75886000       1.69348000       4.33371000      -1.94065633      -4.04816214       2.22852781
Cr       1.79073000       4.34915000       4.46976000      -1.63756558       1.42593322       2.03355393
Cr       5.02221000       4.55962000       0.25508000       1.35489845      -2.85702188      -0.36665613
Cr       5.04260000       1.34422000       0.13369000       1.41686116       0.75132039      -0.96614966
O        1.55307000       1.23016000       0.54399000       1.24656204       0.17054089       2.23622001
O       10.40814000       4.70154000       3.30837000      -0.07809617      -1.80073653       0.34979890
O       10.50786000       1.46141000       3.08400000       0.31811421       0.84330330       0.78184919
O        1.52257000       4.38161000       0.94565000       0.51697629       0.32284169      -0.15299829
O        6.52986000       4.17868000       1.19908000       0.59502039       1.02443791      -0.02803068
O        5.50428000       1.27763000       3.53421000      -1.05022401       0.95527867      -0.73755418
O        5.51038000       4.04603000       3.61180000      -2.01445960       2.10554148       1.64325451
O        6.56405000       1.58919000       1.19358000       0.32069491      -0.39808766      -0.03879599
O        9.57556000       0.01470000       1.10908000      -1.05803309       0.10051913      -1.84750255
O        2.44549000       5.67045000       3.33203000       1.31563266       1.51727912      -0.29495573
O        4.49494000       2.89058000       1.26391000      -3.30919535      -0.08832597      -1.29316944
O        7.52004000       2.77426000       3.54665000      -0.63900174      -0.30005202       0.51749574
O        2.55869000       2.93035000       3.47596000       1.49517521       1.95598465      -1.83917872
O        9.31256000       3.02446000       0.73411000       0.23025642      -0.54926970       0.14916420
O        7.67418000       5.62166000       3.77981000       0.21678766       1.30406951      -0.51475132
O        4.24975000       5.75824000       1.19349000      -0.58554313       0.55879350       0.72058575
Zn       2.33165000       2.75838000       1.60078000       0.63354301      -0.17805152      -1.40210441
Zn       9.23812000       3.09372000       3.04990000       1.44633954       0.35098573      -0.64573148
Zn       7.78194000       0.32270000       1.70495000       0.43904086      -1.51208989       0.69412097
Zn       4.36234000       5.61442000       3.52715000      -0.44444688       0.25806143      -0.33887693
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.17676134 magmom=11.99997 free_energy=-166.19404883 stress="-0.030109631936778788 0.0013183019353667502 -0.02099353010356947 0.0013183019353667502 -0.021534133785308076 0.0004648472711005621 -0.02099353010356947 0.0004648472711005621 -0.00872380515265599" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94688000       0.03444000       2.07871000      -0.71662823      -0.66839527      -0.05784728
Cr       6.00217000       2.83227000       2.50106000      -2.20757893       1.19932138      -1.76085693
Cr       1.67491000       1.56516000       4.41372000       0.91704476      -0.03811240       0.59111552
Cr       1.72874000       4.35696000       4.52718000      -1.15614992      -0.36867049      -1.53548097
Cr       5.09571000       4.53414000       0.23443000      -0.15695934      -0.83048156       0.79407229
Cr       5.17088000       1.35359000       0.06547000      -1.23992405      -0.52111190       0.46679082
O        1.63279000       1.18195000       0.69947000      -0.34477904       0.84939156      -0.17615432
O       10.38508000       4.59135000       3.41403000      -0.13096517       0.04884808      -0.62053259
O       10.57326000       1.52087000       2.96891000      -0.42495440       0.36717887       1.39142376
O        1.47510000       4.50817000       0.94115000       0.58923822      -1.11074048       0.51024241
O        6.62596000       4.18354000       1.08886000       0.09951855       0.13831806       1.11333406
O        5.47422000       1.35493000       3.56535000      -0.30038049       0.13437679       0.60486698
O        5.41306000       4.27456000       3.79936000       0.73828486      -1.03752749      -0.97033705
O        6.54334000       1.54688000       1.26912000       0.99228865      -0.34981353      -0.41511085
O        9.49343000       0.06620000       0.99060000      -0.43716030      -0.36471864      -0.40134747
O        2.38110000       5.84180000       3.32271000      -0.26547781       0.20093194       0.43818912
O        4.49449000       2.83991000       1.04220000      -1.12744712       0.47097440       1.99707849
O        7.54391000       2.57369000       3.46726000       2.07220822       1.55372540       0.16029542
O        2.51001000       3.05984000       3.38396000      -0.24965966      -0.20992662       1.56294567
O        9.27137000       2.82123000       0.83401000       0.84180231       0.72690585      -0.15136709
O        7.76421000       5.72453000       3.85095000       0.01085680       0.67584583      -1.14562015
O        4.37769000       5.80537000       1.28845000       0.47934318      -0.58287413      -1.02724242
Zn       2.34284000       2.78050000       1.52932000       0.88999164       0.35095979      -1.00402429
Zn       9.29673000       3.06084000       2.99385000       0.47004823       0.08453317      -0.53588426
Zn       7.78872000       0.28717000       1.78696000      -0.20026667      -1.31739612       0.59681247
Zn       4.22235000       5.70042000       3.45749000       0.85770572       0.59845750      -0.42536135
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.30245255 magmom=11.9998132 free_energy=-166.30831402 stress="-0.0162366242162557 0.0056069807868713096 0.0012300312677237639 0.0056069807868713096 -0.041126942613292194 -0.007069232806770464 0.0012300312677237639 -0.007069232806770464 -0.02605288559831668" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.83379000       0.02736000       2.05145000       0.61380039      -0.12341911       1.33034014
Cr       6.00005000       2.84555000       2.51113000      -0.17971049       1.06436522      -1.29755134
Cr      11.79946000       1.47232000       4.51513000       1.64338596       2.84957231      -0.80126354
Cr      11.77168000       4.31104000       4.53002000       1.10115146       0.34520120      -1.19443506
Cr       5.15653000       4.50574000       0.28966000       0.95038106      -3.11533743      -1.83082468
Cr       5.23809000       1.31651000       0.02764000      -0.41495424       1.72072506       0.26447771
O        1.60086000       1.23614000       0.82946000      -0.97458665      -0.35978076      -0.84589722
O       10.37871000       4.52431000       3.39648000      -0.70166942       1.16793822      -0.81286468
O       10.59654000       1.58667000       3.17603000      -1.22305904      -1.32915672      -0.78171343
O        1.46848000       4.47135000       0.96879000      -0.66240149       0.31520456       0.30505611
O        6.69429000       4.19592000       1.22511000       0.13016204       0.08565384       0.42165397
O        5.41492000       1.53756000       3.64693000      -0.45346008      -1.27486480       0.34117884
O        5.47390000       4.25970000       3.71554000      -0.09242947       0.21140948      -1.03140484
O        6.61298000       1.52606000       1.24571000      -0.01635538       0.65205447       0.40752146
O        9.35614000       0.04548000       0.82256000       0.12998394      -0.77015203       2.17756405
O        2.25872000       0.13996000       3.33978000       1.44020410      -1.80484076      -0.38224662
O        4.38021000       2.87412000       1.12221000       0.82400933       0.03649891       1.26517361
O        7.67862000       2.62249000       3.46662000      -0.93131861       1.25857109       0.34034330
O        2.46490000       3.12538000       3.55684000       0.46972111      -1.39339703      -0.99004173
O        9.40754000       2.82463000       0.85182000      -0.87754638       0.58541977       1.46296231
O        7.82681000       0.03861000       3.72997000      -0.44096267      -1.18592534       1.10932879
O        4.55280000       5.77302000       1.20656000      -1.61832225       1.61744586       1.52377302
Zn       2.38920000       2.82475000       1.41909000       1.16332096       0.82733226       0.56209046
Zn       9.39666000       3.03960000       2.90717000      -0.47773307      -0.32046651      -0.61302962
Zn       7.78674000       0.17954000       1.88207000      -0.95916528      -0.87384934      -0.76789056
Zn       4.14043000       5.80017000       3.38471000       1.55755417      -0.18620244      -0.16230044
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.6839919 magmom=11.9998225 free_energy=-166.68471781 stress="-0.024762068635223466 -0.009154342879299115 -0.008474874657214821 -0.009154342879299115 -0.01815017554399206 0.01774029646357451 -0.008474874657214821 0.01774029646357451 -0.0294232903775998" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.91264000       0.03209000       2.08019000       1.43491465      -0.37020237       0.85441230
Cr       5.96813000       2.90303000       2.46142000       1.85189871      -1.21616885       2.18540159
Cr      11.82950000       1.50330000       4.56075000      -1.09082693      -0.53171474      -1.36213344
Cr      11.70426000       4.24810000       4.47568000       1.44202526       2.10584567      -0.38167279
Cr       5.23788000       4.38959000       0.28935000      -0.70133734       1.18460426      -1.08600598
Cr       5.27501000       1.34318000       0.02372000      -1.23920215       0.37676187       0.49566028
O        1.43072000       1.24195000       0.82387000       1.52795601       1.16228005       1.11169131
O       10.33501000       4.66442000       3.29265000      -0.89114831      -1.23108528       0.99480710
O       10.43518000       1.40009000       3.35538000      -0.72269337       0.65552354      -0.67110024
O        1.33991000       4.48261000       0.97018000       0.48882646       0.05739831      -0.39778571
O        6.69876000       4.23847000       1.35776000       0.67438372       0.47521566      -1.11379775
O        5.35369000       1.54199000       3.76530000       0.71630984       0.13499668      -0.07198782
O        5.61339000       4.27605000       3.51612000      -1.51365560       1.56438760       1.93888445
O        6.62485000       1.63268000       1.24033000       0.88123327      -0.76848136       0.69231733
O        9.32224000       5.80796000       0.98514000       0.62631647       0.60956879      -0.48712133
O        2.29003000       5.83410000       3.30331000      -0.14433215      -0.02063583       0.72718447
O        4.47927000       2.98118000       1.39942000      -2.13178529      -0.46463129      -1.74327518
O        7.62724000       2.89775000       3.57630000       0.44468289      -0.28674755       0.41406661
O        2.47920000       2.92034000       3.61825000      -0.31899000      -0.37652213      -1.18271096
O        9.42147000       3.00769000       0.98408000      -0.94299390      -1.87738785      -1.52566605
O        7.78421000       5.79035000       3.84744000       0.18141066       0.38319478      -0.34406703
O        4.51486000       0.01870000       1.21650000      -0.20001200      -0.99771832      -0.39124204
Zn       2.48233000       2.90960000       1.33445000       0.39178988      -0.09944957       0.28383320
Zn       9.48099000       3.00202000       2.80080000      -1.07176728      -0.29372933       1.89262485
Zn       7.72983000       0.02314000       1.93899000      -1.60570767       0.12106812      -0.30349270
Zn       4.14839000       0.04525000       3.31293000       1.91270417      -0.29637088      -0.52882446
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.62741694 magmom=11.9999651 free_energy=-166.6277871 stress="-0.011461109818735911 -0.016468087111910005 -0.017228815906836132 -0.016468087111910005 -0.01668283926565707 0.012554273448302213 -0.017228815906836132 0.012554273448302213 -0.00914178060012296" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90514000       0.04591000       2.14960000       1.32680192      -0.41305313       0.31415310
Cr       6.00576000       2.93640000       2.51247000       0.21918542       0.75824865       1.29094881
Cr      11.81501000       1.52632000       4.54831000      -0.24488593      -2.29743483      -1.23000321
Cr      11.72680000       4.28306000       4.40887000       0.74149546      -0.21960743       2.12002958
Cr       5.27134000       4.34566000       0.23931000      -2.04243278       2.60505042       1.05093365
Cr       5.25533000       1.37602000       0.08358000       0.22427687      -0.68385883       1.53835842
O        1.47083000       1.39698000       0.97824000      -0.83796103      -0.48039767       0.37640390
O       10.23244000       4.56474000       3.38422000      -0.09354001      -0.21093220      -0.70956297
O       10.18714000       1.26614000       3.41820000       1.11924124       0.34854099      -0.01503728
O        1.29095000       4.48688000       0.88848000       0.77432817      -0.44576950       0.64412562
O        6.74305000       4.28381000       1.28425000      -0.55110767      -1.61442664       0.24546213
O        5.47234000       1.59598000       3.81920000      -1.14097183       0.27502637      -0.97652441
O        5.53770000       4.44959000       3.64572000      -0.77425785      -0.97363634      -0.44529276
O        6.68609000       1.63212000       1.34421000      -0.32391042      -0.33832062       0.53672385
O        9.39073000       5.81022000       1.08976000      -1.25578535       0.50686920      -1.30979089
O        2.30341000       5.66822000       3.36357000       0.71284756       1.50081266      -0.30375268
O        4.40409000       3.03679000       1.43013000       1.35902802      -0.78075901      -0.71227048
O        7.55869000       3.04407000       3.73798000       1.55439962      -1.91089594      -1.75256352
O        2.40774000       2.71038000       3.46234000      -0.51993342       1.22010536      -0.31204769
O        9.24622000       2.89203000       0.80425000      -0.11280752       0.91609062       0.74912497
O        7.73960000       5.75882000       3.97525000       1.13436829       1.75200181      -2.48697659
O        4.45958000       0.00351000       1.11154000      -0.20072238      -0.40387798       1.28652489
Zn       2.57283000       2.99378000       1.26785000      -1.20046628       0.13538640       0.22997659
Zn       9.52495000       2.94595000       2.76865000      -1.21253517      -0.47313241      -0.01226721
Zn       7.60752000       5.72747000       1.96742000       0.76778743       1.73690227       0.27197024
Zn       4.24649000       0.11887000       3.22390000       0.57755766      -0.50893222      -0.38864608
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.56761676 magmom=11.9999884 free_energy=-166.57195785 stress="0.013523017624100386 -0.010499862981148802 -0.01360217299208764 -0.010499862981148802 -0.009874111133952704 0.011941075597799661 -0.01360217299208764 0.011941075597799661 -0.004124375137056051" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96066000       0.04780000       2.21972000      -1.08778909      -1.09470296      -1.61577659
Cr       6.06198000       3.00700000       2.62767000      -0.72283709      -0.03540887      -1.10110191
Cr      11.76397000       1.46821000       4.50275000       0.05607216      -0.32649873       0.85932131
Cr      11.80808000       4.28168000       4.40468000      -0.88918120      -0.97418208       0.01710955
Cr       5.20758000       4.43953000       0.19914000       0.55781091      -0.18032728      -0.63158491
Cr       5.24359000       1.36367000       0.25837000       1.18225182       2.43758029      -1.46686515
O        1.36328000       1.46304000       1.15325000      -0.25584593      -0.28717723      -1.52043412
O       10.21835000       4.44624000       3.46308000       0.78808549       1.09405054      -0.98543779
O       10.18467000       1.17523000       3.43892000       0.55034271       0.21460753      -0.33819823
O        1.32462000       4.45452000       0.92294000      -0.02874310       0.51491453       0.88683860
O        6.69825000       4.08427000       1.23102000       0.68263154       1.38625245       0.68475705
O        5.48440000       1.70990000       3.73214000      -1.24207349      -1.60181340       1.10799669
O        5.36163000       4.43702000       3.79051000       0.70538109      -0.86710149      -1.10309656
O        6.62133000       1.54115000       1.48529000      -0.08596132      -0.64911609      -0.27636761
O        9.35680000       0.01488000       0.99226000       0.08540319      -0.78239441       0.63376445
O        2.36892000       5.78763000       3.36879000       0.67078866       0.55924582       0.08782194
O        4.54559000       2.97870000       1.29957000      -1.04150153      -0.48891223       0.36459905
O        7.67708000       2.88866000       3.65671000      -0.36057170       0.79677331       0.49356593
O        2.21558000       2.82580000       3.31102000       0.73285879       1.16908677       0.76932963
O        9.07903000       2.77259000       0.65914000       1.16564937       0.93278644       1.54331486
O        7.78864000       0.10239000       3.80899000      -0.67999321      -0.77553082       1.31969146
O        4.43282000       5.83837000       1.14828000      -0.27585076      -0.66545992       0.96619282
Zn       2.59714000       3.08146000       1.21649000      -0.12894049      -0.66192339       0.70883911
Zn       9.51177000       2.85459000       2.75112000      -0.99835192      -0.31348877      -0.38978612
Zn       7.51013000       5.66421000       1.99275000       1.09727532       0.73168694      -1.49079918
Zn       4.38012000       0.16749000       3.12003000      -0.47691023      -0.13294696       0.47630573
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.17337935 magmom=11.9998634 free_energy=-165.18560026 stress="-0.024331700740043656 0.013852909099945345 -0.018185232833725796 0.013852909099945345 -0.04700452206848231 -0.03277867561428843 -0.018185232833725796 -0.03277867561428843 -0.0447244067599866" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99544000       5.84173000       2.21582000      -0.49901486      -0.03555498      -1.74853183
Cr       6.10002000       3.06973000       2.70416000      -2.22865022      -2.86657393      -2.74237586
Cr      11.71932000       1.40851000       4.46793000       1.16116794       0.77586841       1.29656782
Cr       1.68471000       4.22005000       4.44404000      -1.36429172       2.27864385       1.31674707
Cr       5.16586000       4.53608000       0.10644000       1.19377211      -2.39330203       1.46121185
Cr       5.27275000       1.40492000       0.38253000      -1.64500169       0.74232402      -3.08182456
O        1.13379000       1.44359000       1.07033000       2.04585920       1.04734843      -0.09627756
O       10.38026000       4.53702000       3.36800000      -1.18806628      -0.85265278       0.33209241
O       10.29206000       1.15576000       3.43398000      -1.90500341       1.53799520      -0.13928481
O        1.26079000       4.51230000       1.04794000       1.53052456      -0.84440626      -0.76664251
O        6.69335000       4.10771000       1.30675000       0.08105938       0.24422774      -0.13241513
O        5.32618000       1.64984000       3.83811000       1.07896781       0.74937471       0.54436514
O        5.29992000       4.24482000       3.77738000      -0.32915341       1.47254949       0.40676058
O        6.50835000       1.41068000       1.55497000       1.93599272       0.80129374       1.22196151
O        9.38131000       5.81981000       0.98645000      -0.91631229      -0.50605253       0.79834121
O        2.49031000       0.14373000       3.33390000      -0.47421321      -0.99200192       0.30123977
O        4.59942000       2.89260000       1.24303000      -1.90934940       1.64767299       1.37613393
O        7.68298000       2.81427000       3.60387000       0.32686780       0.77994309       1.41773477
O        2.15756000       3.01018000       3.36132000       1.93726545      -2.41153065      -1.25999498
O        9.16568000       2.88288000       0.79703000       0.26718884      -0.19163895      -0.14657768
O        7.69462000       0.13094000       3.88933000       0.23426794      -1.08120270      -0.93149170
O        4.38950000       5.82635000       1.23217000      -0.36754981       0.06017003      -1.28749812
Zn       2.60237000       3.13563000       1.18935000      -0.01079593      -1.08734656       0.38990913
Zn       9.44669000       2.74607000       2.70787000      -0.03399753       0.82310695       0.21423390
Zn       7.46981000       5.64659000       1.95338000       2.17733265       0.95431143      -0.28184002
Zn       4.50254000       0.20398000       3.04980000      -1.09886664      -0.65256677       1.53745569
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.24547034 magmom=11.9999752 free_energy=-165.26746862 stress="-0.015053160255176782 0.008219244837953386 -0.02124844167492673 0.008219244837953386 -0.028860334597138073 0.0008407631983341447 -0.02124844167492673 0.0008407631983341447 -0.014931424494295057" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87558000       5.79818000       2.13237000      -0.83005066       1.06248113       0.48210002
Cr       6.04733000       2.96356000       2.68208000      -2.10176729       0.35815420      -0.97337232
Cr      11.73310000       1.39402000       4.47604000       0.79563449       1.35321417      -1.34939355
Cr      11.80301000       4.22948000       4.52508000       0.89718472       1.74676157      -2.30545095
Cr       5.16185000       4.48388000       0.08061000      -0.55701425      -0.73244069       1.91917121
Cr       5.20644000       1.49397000       0.33992000      -0.19433322      -0.53215905       0.55468650
O        1.18855000       1.49194000       0.93479000       1.17878139      -0.73064138       1.87035275
O       10.42288000       4.52028000       3.33320000      -0.18395794      -0.34112155       0.04814296
O       10.16950000       1.34344000       3.47429000       1.46458069      -2.19582470       0.66577217
O        1.35339000       4.47387000       0.95726000       0.53174309       0.94967233      -0.47819516
O        6.56929000       4.22733000       1.32306000       0.21516405      -0.85263092       0.71371801
O        5.31672000       1.71261000       4.14450000      -0.54797506       0.08766777      -2.22126496
O        5.24535000       4.28738000       3.80104000       0.93553667       0.12422184      -0.26138628
O        6.61350000       1.50336000       1.74202000      -0.44260451      -0.15681874      -1.11369897
O        9.32752000       5.71328000       1.14157000       0.65170751       0.65336730      -1.11226522
O        2.46391000       0.15688000       3.31852000      -0.55831341      -1.07195911       0.32884958
O        4.42173000       3.03576000       1.43443000       2.18246271      -0.78545456      -0.08843990
O        7.63510000       2.92685000       3.78127000       0.54700630       0.02199666      -0.61218836
O        2.42622000       2.86377000       3.39915000      -1.15961728       0.15228890       1.00532996
O        9.37790000       3.05316000       0.88126000      -1.88159706      -2.39654631       0.12086615
O        7.61027000       5.84580000       3.89981000       0.98047912       0.71003122      -1.37606357
O        4.33174000       5.76320000       1.06159000      -0.14124614       1.52640881       2.33472681
Zn       2.60429000       3.12736000       1.17459000      -0.67786667      -1.45761889       0.30791599
Zn       9.35125000       2.67172000       2.66945000      -1.08673847       2.24975342       0.80972108
Zn       7.55108000       5.68810000       1.87912000       1.05343347       0.60141991       0.33699665
Zn       4.59860000       0.21924000       3.05306000      -1.07063222      -0.34422333       0.39336942
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.06520906 magmom=11.9999677 free_energy=-165.0814218 stress="-0.04686797382082983 -0.005583277413905453 -0.036285841214541835 -0.005583277413905453 -0.006719873989063766 0.012162255557237003 -0.036285841214541835 0.012162255557237003 -0.024695417693864283" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90190000       5.83866000       2.07293000      -0.14701238      -0.86650145       1.26157393
Cr       5.88294000       2.87217000       2.65172000       3.56154876       1.89423478       2.24870649
Cr      11.82694000       1.46191000       4.41575000      -0.35562658      -1.15046440       2.08604995
Cr      11.78645000       4.29235000       4.48416000       0.59689312      -0.49935221       1.24963236
Cr       5.10359000       4.37464000       0.17725000       0.90885915       3.79068785       0.80339847
Cr       5.11754000       1.53389000       0.27960000       2.22828431      -2.61561141       0.53759185
O        1.42039000       1.36873000       1.07402000      -0.29080683       0.63279656       0.18431409
O       10.45511000       4.40162000       3.37915000      -1.18908031      -0.23362051      -1.90519305
O       10.26851000       1.23375000       3.61778000      -0.82199452       0.00817459      -2.03294019
O        1.49454000       4.59368000       0.71900000       0.17051334      -0.51882096       1.40668413
O        6.42365000       4.23495000       1.42530000       2.08026421       1.18503793       0.71342024
O        5.26501000       1.86318000       4.13939000      -1.55782946      -0.45498161      -1.66343661
O        5.36155000       4.42940000       3.80220000      -0.32062739      -0.78673528      -0.39535435
O        6.64746000       1.59073000       1.64907000      -0.49146469      -0.47734732      -0.78364469
O        9.44162000       5.71414000       1.09943000      -0.22036027       0.35720334      -1.15589150
O        2.28554000       5.81954000       3.34501000       1.89946529      -0.10116467       0.20959715
O        4.49478000       3.04064000       1.62777000      -4.09522404      -0.89826858      -3.29826820
O        7.64936000       3.00671000       3.85364000      -0.27625810      -0.75006509      -1.25990747
O        2.51431000       2.72305000       3.69360000       0.74655987       2.13717864      -2.30107679
O        9.32313000       2.89385000       0.85855000       0.01069749       0.46349433      -0.17979941
O        7.63808000       0.05094000       3.76780000      -0.64661259      -0.04520339       1.28290063
O        4.34871000       0.05345000       1.17712000       0.15292947      -0.34845578       0.72043715
Zn       2.57247000       3.03493000       1.17430000      -0.46729645      -0.45269779      -0.03662773
Zn       9.20094000       2.68504000       2.68336000       0.44136742       0.31660706       1.63127918
Zn       7.70795000       5.77841000       1.80796000      -0.91844216      -0.39604209       0.36395278
Zn       4.65264000       0.21264000       3.08654000      -0.99874665      -0.19008257       0.31260159
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.73601631 magmom=11.9999054 free_energy=-165.75203133 stress="-0.009298350941209791 -0.006903299396840132 0.002033009643077673 -0.006903299396840132 -0.024364618889837694 0.006111748407058019 0.002033009643077673 0.006111748407058019 -0.026560423144079873" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92415000       5.81613000       2.09328000       0.67154095      -1.14883584       0.91572575
Cr       5.85999000       2.93845000       2.68867000       0.49677454       0.17705312      -2.05944834
Cr       1.72801000       1.49405000       4.41983000       0.25436897      -0.72024991       0.09298684
Cr      11.79465000       4.30386000       4.45359000      -0.11073849      -0.91722324      -0.48897488
Cr       5.09857000       4.48928000       0.31058000       0.78953014      -0.38763072       1.06042811
Cr       5.14507000       1.43677000       0.24714000      -0.52098041       1.54837424       0.04732183
O        1.53810000       1.35431000       1.19812000      -1.34771579       0.38404460      -1.05292877
O       10.41524000       4.28370000       3.18590000       0.03299455      -0.08802344       0.33784419
O       10.35536000       1.12257000       3.48746000      -0.66316618       0.82941066      -0.83881542
O        1.57562000       4.66091000       0.77849000      -0.13733366      -1.66539468       0.80238430
O        6.57053000       4.36261000       1.58360000      -0.24152693      -0.45908040      -1.09263533
O        5.04934000       1.84630000       3.91002000       1.35582289      -0.76404395       0.66462078
O        5.46488000       4.39038000       3.76393000      -1.14243631       0.47854377       0.08547132
O        6.55465000       1.54732000       1.36929000       0.78434802       0.84651125       1.54004705
O        9.56101000       5.78173000       0.91819000      -1.77180730       0.34567716       0.95864076
O        2.33624000       5.70180000       3.37579000       1.50257401       1.06843010      -0.57753497
O        4.29379000       2.89377000       1.40591000       3.09729960       0.86528292       0.06134290
O        7.52159000       2.90423000       3.73001000      -0.57280387       0.31166878       0.55362590
O        2.61120000       2.90282000       3.69160000      -0.52007311      -0.42978389      -0.53402603
O        9.25108000       2.74134000       0.80665000      -0.02654324       1.31781436       0.88762147
O        7.53433000       0.09674000       3.93199000       0.81603198      -0.25352107      -1.76337534
O        4.40951000       0.17346000       1.31039000      -1.17426194      -1.86847625      -0.62009817
Zn       2.50343000       2.93283000       1.17138000      -1.45461478       1.14221777      -0.01208151
Zn       9.10239000       2.72301000       2.75833000       1.71549869       0.17521582      -0.15434858
Zn       7.79799000       5.84157000       1.76501000      -0.44318453       0.22605654       0.35607414
Zn       4.65411000       0.19240000       3.14393000      -1.38959780      -1.01403769       0.83013199
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.22520504 magmom=11.999933 free_energy=-166.22616404 stress="-0.0028713485955767603 -0.00020043934971392138 0.010022631650923665 -0.00020043934971392138 -0.04160330500685833 0.012962070648384786 0.010022631650923665 0.012962070648384786 -0.016434925680573257" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.96970000       5.73017000       2.15357000      -1.42281005       0.62883881      -0.49995356
Cr       5.87597000       3.01972000       2.62075000       0.00857733      -0.95465811       0.35046773
Cr       1.74760000       1.50376000       4.43895000      -0.39638656      -1.29053294       0.91886048
Cr      11.81024000       4.23449000       4.40816000       0.06500867       1.45854484       0.17188702
Cr       5.14898000       4.59053000       0.43488000       0.10511540      -2.79624827      -2.92330026
Cr       5.15134000       1.42140000       0.24191000      -0.91083342       0.81843092      -1.84042154
O        1.36633000       1.34223000       1.09158000       0.64459354       0.49412738      -1.20812510
O       10.41693000       4.24336000       3.10076000       0.10312039       0.47885511       1.84858546
O       10.36381000       1.19309000       3.26334000      -0.02827108       0.86260316       0.83893013
O        1.54593000       4.50657000       0.99143000      -0.52441742       0.02191185      -1.35579128
O        6.62686000       4.38286000       1.46527000       0.19646464      -0.05820902      -0.24191504
O        5.13681000       1.75626000       3.85104000       1.04330446       0.27303382       0.52375814
O        5.40524000       4.35468000       3.82377000      -0.10134958       0.07130307      -0.39366657
O        6.55217000       1.64796000       1.36653000       0.96107558      -0.42987947       1.25799048
O        9.46785000       0.01139000       0.92967000       0.68189280      -1.07444604      -0.30604921
O        2.50520000       5.78487000       3.35066000      -0.44821713       0.24006755       0.42058715
O        4.51845000       2.95241000       1.23617000      -2.17058502       0.18345353       1.65527905
O        7.36620000       2.86587000       3.73154000       2.82541796       0.83803813      -0.27447017
O        2.59588000       2.99738000       3.56948000       0.00316311      -0.91629367      -0.70560449
O        9.27367000       2.81511000       0.80636000      -0.07952145       0.06954296      -0.15776746
O        7.56461000       0.01623000       3.86463000       0.31834339       1.22281163      -0.31857797
O        4.29091000       0.01406000       1.23315000      -0.38383678       1.04924173       1.23287006
Zn       2.41475000       2.90332000       1.16373000       1.63499430      -0.54416928       0.39756251
Zn       9.10658000       2.76012000       2.81952000       0.72706724      -0.13664561      -0.11419947
Zn       7.83021000       0.04649000       1.75161000      -1.18510046       0.39742178       0.85240807
Zn       4.59557000       0.12300000       3.22499000      -1.66680987      -0.90714385      -0.12934419
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.15498289 magmom=11.9998935 free_energy=-166.1704462 stress="-0.025123134089861762 -0.004246223207652988 -0.022602053812218505 -0.004246223207652988 -0.016321273354334045 0.022791259363007677 -0.022602053812218505 0.022791259363007677 -0.005632945826842514" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.97012000       5.70087000       2.20224000      -2.09533293       1.43406975      -2.04079989
Cr       5.90002000       3.06307000       2.56268000       2.53278408      -0.76090797       1.36832885
Cr       1.71033000       1.49592000       4.43434000      -1.23532482      -0.63436995      -0.11548497
Cr       1.67018000       4.21516000       4.37255000       1.79684522       1.59974197       0.84551226
Cr       5.18514000       4.61105000       0.39033000      -1.10241752      -1.21818270      -2.41791902
Cr       5.12937000       1.45112000       0.20393000       1.67865910       0.41331988       0.18566492
O        1.29439000       1.24296000       0.87011000       2.68433497       0.91916149       1.43420186
O       10.42819000       4.35045000       3.33096000      -1.32714972       0.37907030      -0.66808080
O       10.42541000       1.35479000       3.26185000      -0.12760370      -0.68746242       0.02172658
O        1.35197000       4.40173000       0.96400000       0.94058104      -0.28440740      -0.35139871
O        6.69790000       4.37740000       1.29190000       0.03474495      -0.15636550       1.01241509
O        5.41579000       1.72730000       3.87361000      -2.23487305      -0.98020521      -1.04210426
O        5.35134000       4.28943000       3.86815000       0.31303145       0.16833904      -0.66977026
O        6.65838000       1.65634000       1.52186000      -1.08080976      -0.09308225      -0.65335897
O        9.51811000       5.76753000       0.91790000      -1.01833693      -0.04485569       0.53360462
O        2.48593000       0.03901000       3.36839000      -0.26523566      -0.93678317      -0.13510362
O        4.48722000       3.07987000       1.31340000      -1.30743508      -1.01687168       0.43417791
O        7.57359000       2.92916000       3.71761000      -1.21771184       0.76347409       0.63396861
O        2.48861000       2.81812000       3.38937000       0.15294259       0.84509806      -0.14429514
O        9.34129000       2.97245000       0.76451000      -0.64577722      -1.91552578       1.23920452
O        7.66593000       5.80346000       3.75350000      -0.44629864       1.50345198       1.31675136
O        4.15023000       0.00251000       1.26854000       1.80477799       0.43521819      -0.40137288
Zn       2.40796000       2.86105000       1.16853000       1.14362039      -0.55102523       0.60271189
Zn       9.17041000       2.79154000       2.86684000       1.48026271       0.26779257      -0.99628483
Zn       7.79860000       0.11576000       1.77651000       0.05579172      -0.20926569       0.19643185
Zn       4.46958000       0.01536000       3.30191000      -0.51406935       0.76057331      -0.18872698
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.73276255 magmom=12.000026 free_energy=-166.7366441 stress="-0.018522885569995207 -0.005237955616784394 -0.023878048988692373 -0.005237955616784394 -0.01317513942343004 0.0016771654355175075 -0.023878048988692373 0.0016771654355175075 0.007902166606125027" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87638000       5.75258000       2.16680000      -1.00365175      -0.02349613      -2.05783873
Cr       6.03625000       3.06110000       2.54995000      -0.99959970      -0.37229462      -0.42038115
Cr      11.78185000       1.48705000       4.41150000       1.79866015      -0.96731834       2.30502408
Cr       1.73816000       4.24484000       4.36972000      -1.90998748      -0.79108116      -0.75842875
Cr       5.16440000       4.60888000       0.20623000      -0.79626788      -1.78866476       2.77302718
Cr       5.19068000       1.48190000       0.19386000      -2.00562481       1.67143858       0.80688902
O        1.58772000       1.18938000       0.83902000      -1.68541454      -0.73199869      -0.20100575
O       10.24749000       4.59112000       3.49990000       0.52633999      -0.96766897      -0.91879947
O       10.41805000       1.35868000       3.30255000      -1.51505460      -0.62239361      -1.01117595
O        1.30573000       4.34137000       0.85168000       2.10433160       0.39270901       2.01753552
O        6.70477000       4.33770000       1.30708000      -0.35812873       0.01930637       0.72898112
O        5.42971000       1.55397000       3.76729000       0.14422976       0.49703002       0.04519694
O        5.40473000       4.22655000       3.81907000      -0.72416345       0.84854362      -0.20429133
O        6.54414000       1.62655000       1.48886000       0.94141309      -0.10281579      -0.33089171
O        9.48326000       5.69099000       0.99667000      -0.76902815       1.24441027       0.05656741
O        2.34006000       5.80308000       3.34450000       1.44711204      -0.36945281       0.13929283
O        4.34649000       3.05742000       1.44753000       1.91646083       0.13288225      -0.97837305
O        7.57625000       3.08611000       3.79525000       0.88229677      -0.89400354      -1.15428002
O        2.37532000       2.72399000       3.27136000      -0.20061076       2.04120726       1.19452213
O        9.37468000       2.85186000       0.84373000      -0.07677756      -0.72072157       0.09935124
O        7.65291000       0.10838000       3.93349000       1.55206003       0.58538967      -2.39066837
O        4.38902000       0.10824000       1.21528000       0.19173895      -0.65905491       0.38588060
Zn       2.46278000       2.78116000       1.19845000       0.55687957       0.43214382       0.50336947
Zn       9.31628000       2.84275000       2.87228000      -0.16777683       1.29329815      -0.22618489
Zn       7.74770000       0.18215000       1.81670000      -0.01002429      -0.97487433       0.05125966
Zn       4.30875000       5.78483000       3.37889000       0.16058776       0.82748022      -0.45457804
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.07296927 magmom=11.9997861 free_energy=-166.08207243 stress="-0.015054241428112096 0.005372228640873699 -0.0023501480555370245 0.005372228640873699 -0.030834896277123356 -0.0063189487841514265 -0.0023501480555370245 -0.0063189487841514265 -0.010329763601054288" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90725000       5.79715000       2.04953000       1.50530705      -1.25952346       2.39207497
Cr       6.12056000       3.02237000       2.52250000      -1.62645840      -0.66859223       0.30019410
Cr      11.78295000       1.45679000       4.46055000      -0.42462437      -2.69040345       0.08832248
Cr       1.71575000       4.22553000       4.37037000      -2.18419705       1.41592615       2.61235246
Cr       5.12890000       4.55050000       0.12906000       1.57651777       1.45886787       0.83863540
Cr       5.16310000       1.56244000       0.23048000       0.12375329      -0.74740992      -1.73614701
O        1.57069000       1.03341000       0.79406000      -0.25229981       1.94795331      -0.71034876
O       10.17086000       4.63617000       3.46473000       1.32956103      -1.35917628      -0.17403675
O       10.23499000       1.21146000       3.25252000       1.43099158       1.14721059       0.25528329
O        1.50326000       4.37505000       0.96820000      -1.46083087      -0.50924422      -0.37016955
O        6.59670000       4.32858000       1.45084000       1.33654920       1.18803887      -0.95363650
O        5.44810000       1.50773000       3.66010000      -0.22806400       0.86021858       0.71562675
O        5.40134000       4.31387000       3.76433000      -0.39691284      -0.42942677       0.15402582
O        6.58494000       1.65104000       1.35453000       1.63434604       0.43188274       0.22949049
O        9.37212000       5.82997000       1.06023000       0.01475096      -0.58790423      -2.03143359
O        2.32276000       5.63573000       3.30602000      -0.35657907       1.48829301      -0.49029848
O        4.54047000       3.04626000       1.40286000      -1.87450540      -0.02372478      -0.86628091
O        7.62255000       3.07721000       3.71138000       0.73204035      -0.49294053      -0.06838665
O        2.23186000       2.91536000       3.42623000       1.44312848      -1.63602193      -2.16622835
O        9.39096000       2.64758000       0.90925000      -0.25246533       1.93919438       0.11014632
O        7.78421000       0.26043000       3.84238000      -0.59706720      -1.46025722      -0.13094863
O        4.67393000       0.11687000       1.19029000      -2.00777012      -0.46435667       1.33943013
Zn       2.54532000       2.71460000       1.25128000       0.27088016       0.33142512       0.18053227
Zn       9.46936000       2.95589000       2.86368000      -0.81199677      -0.01428594       0.28409445
Zn       7.68952000       0.19897000       1.86073000      -0.70788713      -0.79048935       0.56931650
Zn       4.16915000       5.75539000       3.43889000       1.78383246       0.92474637      -0.37161026
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.46019333 magmom=11.9996751 free_energy=-166.46155946 stress="-0.018840250355749044 -0.010631118560134217 -0.022939235008714965 -0.010631118560134217 -0.017997736158203215 7.584076463388126e-05 -0.022939235008714965 7.584076463388126e-05 -0.0018040661887556112" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.84659000       5.77253000       2.03634000       2.45849365      -0.20859384       0.87825808
Cr       6.14421000       2.96040000       2.50375000      -0.67974968       1.00868267      -1.12782440
Cr      11.75937000       1.34545000       4.48934000       0.00926275       3.21065064      -1.81421521
Cr      11.75876000       4.24249000       4.49294000       2.34146957      -1.29645245      -0.90452430
Cr       5.17245000       4.58080000       0.10402000       1.27633711      -0.22247724      -0.05059962
Cr       5.12180000       1.55884000       0.17892000       2.59723392      -1.93256092       0.58301219
O        1.46968000       1.16292000       0.66176000       0.80886965      -0.25176843       0.84299819
O       10.39863000       4.50405000       3.38651000      -1.52960415       1.31724115      -0.17368249
O       10.37504000       1.23478000       3.26383000      -0.85443829       0.92718741      -0.83171759
O        1.41658000       4.34450000       1.00267000      -0.86525858       0.04629960      -0.48022482
O        6.62221000       4.43945000       1.46301000      -0.20079999      -0.34142071      -0.51636581
O        5.47318000       1.67154000       3.70098000      -1.15848848      -0.42740038      -0.52715083
O        5.38720000       4.35402000       3.79648000       0.30947310       0.06668366      -0.02998591
O        6.84449000       1.83770000       1.26783000      -0.84984327      -0.87466520      -0.39075144
O        9.30426000       5.84331000       0.85252000      -0.59200014      -1.79457744       1.88304324
O        2.22210000       5.69956000       3.22846000       1.14090590       0.57134465       0.77575516
O        4.53734000       3.03250000       1.21332000      -0.50178065       0.16679702       1.16077642
O        7.72939000       2.96972000       3.57863000      -0.56453569       0.37029610       1.02226591
O        2.28932000       2.84221000       3.38976000       0.12427625       0.27157201       0.34918486
O        9.38939000       2.77890000       0.89577000      -0.17118823      -0.32787349      -0.01700049
O        7.77668000       0.11261000       3.80716000      -0.56007502      -0.45507982       0.81018750
O        4.60880000       0.07464000       1.26599000      -0.72417408       1.88074557      -0.12045640
Zn       2.61920000       2.67310000       1.31573000      -0.81980633       0.68231688       0.42639904
Zn       9.57750000       3.04786000       2.85469000      -1.95808974      -2.90287187      -0.76680034
Zn       7.60386000       0.17088000       1.91838000      -0.06913323       0.08784675      -0.54973135
Zn       4.11670000       5.77844000       3.48339000       1.03264367       0.42807766      -0.43084959
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.60865025 magmom=12.0000876 free_energy=-165.60924633 stress="-0.030243299578173448 -0.016787829357146494 -0.024318946272318495 -0.016787829357146494 -0.04610285761323725 0.005771582839214527 -0.024318946272318495 0.005771582839214527 -0.024992519669901302" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90069000       5.74823000       2.05370000       0.88523679       2.25536912      -0.38682695
Cr       6.15419000       2.95045000       2.43496000      -1.23880028       0.69894857       0.28650822
Cr      11.74327000       1.37544000       4.42095000       0.72646026       0.81621338      -0.08538228
Cr      11.73515000       4.19021000       4.62277000      -0.82036994       0.70188965      -4.71121248
Cr       5.22827000       4.60605000       0.14608000      -1.76131764      -2.87491718       0.53792972
Cr       5.18897000       1.46286000       0.12368000      -0.08359717       2.50792173       1.22810933
O        1.46699000       1.28159000       0.67378000      -0.26441851      -1.28620013       1.26654972
O       10.46496000       4.57692000       3.28959000      -1.34833654      -1.00353928       0.47605173
O       10.43632000       1.41336000       3.15940000      -0.96986648      -1.40256746      -0.25499000
O        1.21498000       4.33474000       0.87251000       4.21799727       0.59928243       1.52012644
O        6.59509000       4.42221000       1.34864000       0.54970337       0.11942848       0.97001412
O        5.40495000       1.77224000       3.68610000       0.47721705      -1.02955104      -0.60783977
O        5.48536000       4.38846000       3.84457000      -1.08736834       0.47378396      -1.21117930
O        6.92223000       1.89614000       1.15591000      -1.05395248      -1.90181397       0.05003368
O        9.18987000       5.64418000       0.93167000       1.09338470       1.65817817       0.82734714
O        2.27010000       0.04054000       3.26101000       0.37831563      -1.26287912      -0.13058746
O        4.52545000       2.99137000       1.19038000       0.41345542       0.12367735       0.91257264
O        7.69580000       2.94243000       3.59020000       0.42751643       0.51464123       0.07802917
O        2.40157000       2.69784000       3.40015000      -0.36281418       1.29777468       0.40147753
O        9.31845000       2.91272000       0.83563000      -1.54562287      -2.51255467       1.43727729
O        7.71050000       0.02808000       3.86810000       1.52751197       1.16380010      -1.91607585
O        4.41985000       0.23000000       1.19367000       0.56334930      -0.42528349       0.08724914
Zn       2.64553000       2.66485000       1.41218000      -0.45240509       0.14918527       0.06315211
Zn       9.60079000       3.00460000       2.81035000      -2.26711519      -0.06478603      -0.04569506
Zn       7.50304000       0.14033000       1.95211000       0.35956093       0.41338713      -0.65946183
Zn       4.12948000       5.83496000       3.51590000       1.63627560       0.27061113      -0.13317703
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.19631246 magmom=11.9998133 free_energy=-165.2140793 stress="-0.007879538757528724 0.00031314382789425857 -0.0290086751526764 0.00031314382789425857 -0.028054084485115465 -0.00020218978094827534 -0.0290086751526764 -0.00020218978094827534 -0.028760256311187338" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.84871000       5.84224000       2.03700000      -0.36554998      -3.74139214       0.59896415
Cr       6.11870000       2.96345000       2.38720000       0.51509164      -0.12871284       2.50386507
Cr      11.77543000       1.48530000       4.32834000      -0.65675702      -2.33760350       1.37163254
Cr      11.70823000       4.13099000       4.58285000      -0.32903065       2.56249505       1.24010473
Cr       5.16194000       4.51248000       0.24305000      -0.66681550       0.70001301      -2.43762813
Cr       5.27394000       1.44634000       0.10671000      -1.32736882       0.61216405      -1.24462314
O        1.44384000       1.18393000       0.91123000       1.00752612       2.28972687      -2.03881441
O       10.33964000       4.53726000       3.31285000       1.08536468      -0.65504544       0.46292150
O       10.35550000       1.29543000       3.04163000      -0.13363443       1.14599000       2.51984708
O        1.53366000       4.41066000       0.82874000      -0.89634008      -0.74959595       0.38908223
O        6.59378000       4.35889000       1.31327000       1.43020659       0.82429772       0.25857598
O        5.47535000       1.67494000       3.54415000      -0.02522824      -0.35558680       0.39815094
O        5.51591000       4.49785000       3.69225000      -0.17238159      -0.79480331      -0.87332569
O        6.72078000       1.62353000       1.08939000       0.83579633       1.23256878       1.19056710
O        9.31895000       5.60102000       1.20264000       0.18801140       0.29403869      -2.02454559
O        2.36642000       0.06533000       3.29137000       0.02258246      -0.78503378       0.13693504
O        4.62421000       2.95793000       1.31127000      -2.83281913       0.19241955      -1.12950757
O        7.61926000       3.05503000       3.64335000       0.44686037      -0.23750387      -0.02191093
O        2.44541000       2.86265000       3.53172000       0.33819162       0.06736327      -1.09049800
O        9.05231000       2.70976000       0.84739000       1.46079496       1.29700240      -1.02328626
O        7.89227000       0.23509000       3.71737000      -0.59141971      -0.96793422       1.44345909
O        4.32193000       0.29264000       1.05488000       0.27649232      -0.96408026       0.40785626
Zn       2.63274000       2.66967000       1.53707000      -0.26473331       0.75653410      -0.51494948
Zn       9.50108000       2.93527000       2.74950000      -1.46365058       0.55074986       0.16264904
Zn       7.40226000       0.12800000       1.93743000       1.62898309      -0.93057044      -0.58411764
Zn       4.24139000       0.07800000       3.55168000       0.48982746       0.12249920      -0.10140392
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.30431969 magmom=11.9999155 free_energy=-165.3044086 stress="-0.01851172717474221 0.010457323164305157 -0.009277893034400719 0.010457323164305157 -0.03215968855186031 -0.014771476853895684 -0.009277893034400719 -0.014771476853895684 -0.031239562043420877" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94442000       5.78728000       2.03588000       1.72832886      -1.56888289       0.54881104
Cr       6.08570000       2.99437000       2.45926000      -0.88328134       0.95515879      -1.38304878
Cr       1.64001000       1.51865000       4.30961000       1.62710076      -1.56482409       1.05638630
Cr      11.66026000       4.17422000       4.56823000       2.05858498       2.24980992       0.46899053
Cr       5.05529000       4.48650000       0.21431000       2.11364823       1.18735299      -0.02078907
Cr       5.27520000       1.43823000       0.02579000      -0.69334934       1.59390773       0.46270527
O        1.52662000       1.33535000       0.86582000      -0.51728363      -0.50043658      -0.23644858
O       10.40952000       4.39070000       3.43302000      -1.68003538       0.06408363      -2.14539257
O       10.34283000       1.22410000       3.31587000      -0.38576262       0.66948530      -1.15645519
O        1.70448000       4.42287000       0.93235000      -1.07316199       0.46364469       0.53717446
O        6.71707000       4.33699000       1.24772000      -1.03080487      -1.07869706      -0.91724216
O        5.60550000       1.55042000       3.49148000      -0.64285386       0.51800722       0.86755169
O        5.56805000       4.43588000       3.45599000      -1.06979708       0.22664850       0.83368764
O        6.59812000       1.61103000       1.26047000       0.79194280       1.14604278       0.16971889
O        9.56855000       5.58627000       1.10089000      -2.01996614       1.15840796      -0.46350675
O        2.35259000       5.82750000       3.36442000       1.08604196      -0.11735292      -0.24468028
O        4.40977000       3.00471000       1.25760000       1.28622726      -0.27673710      -0.12730210
O        7.57385000       3.12712000       3.66543000       1.18178139      -1.08114044      -0.64831983
O        2.48590000       3.03283000       3.55354000       0.07815863      -1.95205944       0.06075533
O        9.06446000       2.68678000       0.67630000       0.06421623       1.18113534       2.35009690
O        7.94801000       0.23232000       3.80695000      -0.43534789      -1.69088172      -1.08948130
O        4.34089000       0.13223000       0.95287000      -0.37507264      -0.72385604       0.88783940
Zn       2.59540000       2.71719000       1.62943000      -0.82890177       0.91359863      -0.66506628
Zn       9.32324000       2.90011000       2.69880000      -0.13659110      -0.25346334       0.15162276
Zn       7.37906000       0.07932000       1.90211000       1.65623750      -0.38281371       0.53262222
Zn       4.38519000       0.16628000       3.59109000      -1.90005896      -1.13613815       0.16977050
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.96214336 magmom=12.0000779 free_energy=-165.96266526 stress="-0.0036803357841133223 -0.0007015581150090391 0.00918015804191168 -0.0007015581150090391 -0.03534433683205571 -0.006121593663689041 0.00918015804191168 -0.006121593663689041 -0.04164736796414" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.07922000       5.68222000       2.06647000      -2.35612788       3.04966594       1.32192300
Cr       6.02006000       3.07128000       2.44924000      -0.36855225      -0.24911588      -1.28876841
Cr       1.70719000       1.49157000       4.35110000      -1.35516815      -0.58817405       1.61865454
Cr      11.69453000       4.27963000       4.55540000       0.80194370      -0.08774382      -1.91226937
Cr       5.06207000       4.51080000       0.16798000       1.95971333      -0.14738736      -0.93091525
Cr       7.01528000       1.44397000       4.64723000       1.30132061       0.03135438       1.60961086
O        1.51315000       1.36936000       0.79575000       0.80803611      -1.20417730       1.85928788
O       10.37620000       4.31868000       3.27829000       0.93919616       1.03238726       0.21192731
O       10.33018000       1.31659000       3.42381000       0.77503329      -0.58027670      -1.32751939
O        1.58843000       4.42030000       1.08395000       0.45183844      -1.95986953      -2.04886882
O        6.66123000       4.19843000       1.04300000       0.52873812       1.34727781       1.31239066
O        5.60119000       1.58973000       3.58287000      -1.15339315       0.80122748      -0.13088716
O        5.48543000       4.43869000       3.49491000      -0.55501885       0.00267747       0.20008641
O        6.63966000       1.76981000       1.36943000       0.17135492      -2.52971467      -1.37477460
O        9.53182000       5.72785000       0.89767000      -0.62443314       1.16386434       1.64179569
O        2.49683000       5.75484000       3.43748000      -0.16465348       0.07006674      -1.05645881
O        4.42187000       3.03812000       1.14882000      -0.22289982      -1.30109079       1.07765368
O        7.61189000       2.98379000       3.59601000      -1.35009832       0.43084665       0.20866576
O        2.52936000       2.90444000       3.58983000       0.28584193       0.51113961      -0.42271003
O        9.25018000       2.86426000       0.81935000       0.01683027      -0.62381540      -0.27156580
O        7.85978000       5.84441000       3.77949000      -0.71542975       0.93830472       0.00647787
O        4.33344000       5.84682000       0.99430000      -0.14373780       1.25003078       0.93925059
Zn       2.52637000       2.80618000       1.67226000       0.24913804      -0.16507974      -0.77398529
Zn       9.16843000       2.85372000       2.66884000       1.88496889      -0.39304656       0.56296569
Zn       7.43676000       0.00911000       1.88786000       0.65707560      -0.02116366      -0.89979973
Zn       4.42629000       0.19035000       3.63073000      -1.82151682      -0.77818771      -0.13216728
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.0607196 magmom=12.0000267 free_energy=-166.06130106 stress="-0.02700311655302866 -0.028496066174778626 -0.015679749906384356 -0.028496066174778626 -0.015568874358898649 0.019563196686985387 -0.015679749906384356 0.019563196686985387 -0.0320810284476222" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.10195000       5.70548000       2.14673000      -2.52528197       0.35900908      -2.39351577
Cr       5.93209000       3.09783000       2.36106000       0.06541499      -1.39800404       2.02158081
Cr       1.69661000       1.46249000       4.45588000       0.52527652       0.28482040       0.33458854
Cr      11.77046000       4.35598000       4.46905000       1.94621784      -1.19715767       1.26066462
Cr       5.13604000       4.54605000       0.11558000      -1.79251453      -2.24639531      -0.09177823
Cr       5.28680000       1.43638000       0.06772000      -2.34847221       0.25842248       1.10478820
O        1.53809000       1.14782000       0.99840000       1.09231559       1.69392453      -0.90761685
O       10.49240000       4.43933000       3.17753000      -1.62580830      -1.00597465       1.02005070
O       10.50564000       1.33853000       3.30558000      -0.91677567       0.10668299      -0.39144684
O        1.47021000       4.29024000       0.90850000       0.29608883       1.81956540       0.08435110
O        6.67916000       4.26365000       1.06569000       0.69233176      -0.09050443       0.91250448
O        5.41664000       1.79324000       3.65138000      -0.17491609      -1.11192111      -0.69625872
O        5.38220000       4.41902000       3.64490000       0.38964436      -0.33482300      -0.87863177
O        6.67685000       1.55364000       1.18324000       0.30230785       0.84679894       0.57219289
O        9.40145000       0.14170000       0.98189000       0.20178633      -1.75831278       0.46527537
O        2.52160000       5.71973000       3.34254000       0.03404100       0.30616851       1.00645319
O        4.49889000       2.94031000       1.17842000      -1.26679317       0.40927468      -0.15720446
O        7.44955000       2.90643000       3.54137000       1.75737259       0.85776747      -0.01182161
O        2.57702000       2.80599000       3.60169000       0.01349556       0.62416770      -0.75952061
O        9.52443000       2.95756000       0.83999000      -1.63328773      -0.39309149       0.36884416
O        7.66214000       5.76603000       3.73399000       1.07173619       1.36184875      -1.03708610
O        4.37057000       0.03911000       1.11012000       0.53471096       0.76020498      -0.66542461
Zn       2.46874000       2.87852000       1.66877000       0.64320814      -0.84333749      -0.68161297
Zn       9.11303000       2.79229000       2.68250000       1.54490514      -0.04480710       0.47250082
Zn       7.52300000       5.79641000       1.83235000       1.15327657       0.34574943      -0.65077428
Zn       4.38101000       0.18181000       3.66374000       0.01971946       0.38992376      -0.30110206
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.13202495 magmom=11.9999946 free_energy=-166.14177032 stress="-0.020889829083442835 -0.020142942907184384 -0.008424052189240385 -0.020142942907184384 -0.020513849211948255 0.005593895375607769 -0.008424052189240385 0.005593895375607769 -0.024577898053672564" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.99245000       5.74573000       2.15138000      -1.92381946       0.80401613      -0.65967540
Cr       5.84052000       3.04457000       2.36158000       2.68638289      -0.77023433       2.54022097
Cr      11.83731000       1.47389000       4.57484000       1.78639602       0.28945108      -0.91219855
Cr       1.74946000       4.37177000       4.40809000      -0.93320188      -2.27928342      -0.26114590
Cr       5.12813000       4.52695000       0.10038000       1.04406310      -1.23097423      -0.91557992
Cr       5.20531000       1.41784000       0.16842000       0.30396338       2.19677320      -2.49046941
O        1.70976000       1.17009000       0.98885000      -0.78231805       0.65315856      -1.53593564
O       10.39737000       4.40651000       3.27765000       0.35731754      -0.03760077       0.09121206
O       10.59405000       1.36256000       3.19565000      -0.98125078      -0.06351166       0.52736457
O        1.45843000       4.48466000       0.80077000       1.74763588      -0.37918216       1.87148603
O        6.72566000       4.24623000       1.19988000      -1.26740074      -0.84116441      -0.57523117
O        5.29539000       1.79681000       3.66513000       0.87192752      -1.06880465      -0.39971136
O        5.42744000       4.28284000       3.63291000      -1.55478204       1.71919616      -0.50589811
O        6.72379000       1.49634000       1.05841000      -0.16750670       1.30293695       0.81190348
O        9.42023000       0.07116000       1.11644000       1.23943399      -0.73771828      -1.12289205
O        2.47317000       5.78217000       3.33008000       0.19698427       0.22093308       0.49509878
O        4.38698000       2.89288000       1.22630000      -0.42044897       0.79247075      -0.78137750
O        7.49538000       2.99367000       3.50976000      -0.11778017      -0.21064801       0.62488383
O        2.58022000       2.85249000       3.53096000      -0.46029607       0.89952370       0.22926994
O        9.53628000       2.87661000       0.81064000      -1.18963473       0.29127333       1.31536348
O        7.56631000       0.13481000       3.64593000      -0.08954882      -0.36160347       0.48721646
O        4.53525000       0.10182000       1.07354000      -1.67136665      -1.23438704       1.66753805
Zn       2.44017000       2.90975000       1.62146000      -0.08800286      -0.22670010      -0.77818483
Zn       9.15130000       2.73375000       2.72941000       1.29123936       0.38018558       0.28302095
Zn       7.65352000       5.76727000       1.74480000      -0.13216627       0.43987460       0.15273783
Zn       4.33772000       0.18914000       3.68297000       0.25418023      -0.54798060      -0.15901659
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.98915559 magmom=11.9996501 free_energy=-166.00433218 stress="-0.01672289777678923 0.014139474235174162 -0.010023713716394782 0.014139474235174162 -0.022381412064354598 -0.0076479315269758815 -0.010023713716394782 -0.0076479315269758815 -0.012388475735021786" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96949000       5.79939000       2.16660000       3.32492852      -0.78230750       2.24119239
Cr       5.83215000       2.94069000       2.47479000       0.90815917       1.83271131      -0.65288887
Cr      11.89001000       1.50408000       4.61431000       0.46583379       0.00225471      -1.03830945
Cr       1.84903000       4.26657000       4.35824000      -2.31513385       2.77189457       2.70636165
Cr       5.15929000       4.44591000       0.05420000      -0.70432826       1.83077970       0.71903154
Cr       5.10907000       1.46673000       0.19157000       0.30065620      -0.30048351       0.35726187
O        1.71372000       1.35747000       0.67916000      -1.26602294      -0.40728671       1.30390446
O       10.34951000       4.38557000       3.39278000       0.86792383       0.85344053      -0.49643174
O       10.53592000       1.37666000       3.26818000      -0.44820671      -0.25239216      -0.12118935
O        1.68697000       4.67221000       0.95412000      -1.03148330      -1.06726408      -0.40790895
O        6.54359000       4.13162000       1.20183000       1.38624123       1.98819602      -0.23834045
O        5.43228000       1.66019000       3.58228000      -0.56665950      -0.71052819       0.57757535
O        5.36124000       4.40380000       3.54661000       0.10395984      -0.56248709      -0.06100023
O        6.68877000       1.71713000       1.07428000      -0.11272039      -0.93357340       0.75062033
O        9.61394000       5.72596000       1.00368000      -3.09632942       0.62327302      -1.12768552
O        2.39731000       0.01045000       3.39474000      -0.13635456      -0.20948189      -0.54148495
O        4.30940000       3.01716000       1.19989000       0.73144708      -0.56639224       0.21262902
O        7.50835000       3.06173000       3.56774000       0.14349218      -0.95781923      -0.61580323
O        2.50468000       2.98582000       3.52495000       1.25041234      -2.60016903      -1.81225716
O        9.34507000       2.88252000       0.90760000       0.80883590      -0.09327104      -0.68083889
O        7.47562000       0.22179000       3.67224000       1.47331696      -1.88682886      -1.12953391
O        4.48856000       0.02686000       1.16215000      -0.24980511       0.53533795      -0.58296817
Zn       2.39512000       2.93315000       1.52904000       0.37518169       0.33351650      -0.31155310
Zn       9.26877000       2.69525000       2.80199000      -0.41783888       1.20379717       0.80958033
Zn       7.78811000       5.76234000       1.65463000      -1.55102481       0.12809455       0.40410927
Zn       4.30527000       0.16664000       3.70046000      -0.24448098      -0.77301111      -0.26407226
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.69464544 magmom=11.9997595 free_energy=-165.71188953 stress="-0.05004242463603424 0.0030159755530493387 -0.024460475412774168 0.0030159755530493387 -0.0303009025844849 0.00593013396691302 -0.024460475412774168 0.00593013396691302 -0.012187826402216342" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.93254000       5.80637000       2.26685000       0.91583626      -0.28204805      -1.93118700
Cr       5.87526000       2.94599000       2.53335000       0.16485807       0.22752874      -1.82350127
Cr       1.76816000       1.55984000       4.55854000      -1.81538493      -0.59675633      -1.48807965
Cr       1.83135000       4.23720000       4.41564000       0.96986735       0.94039046       0.80069956
Cr       5.16302000       4.47809000       0.03279000       0.06403657       0.82194557      -0.03704591
Cr       5.08148000       1.46011000       0.24252000       0.99470520      -0.73489182      -0.98800287
O        1.55184000       1.42495000       0.66264000       1.52568908      -1.16553658       2.14101806
O       10.48776000       4.52163000       3.37756000      -2.34269144      -2.18832016      -0.78976197
O       10.42702000       1.31194000       3.40152000      -0.53244650       0.18040411      -0.74761057
O        1.68634000       4.66996000       1.02084000      -1.32671332       0.18962474      -1.12149563
O        6.55218000       4.36257000       1.16351000       0.51932460      -0.29863628       0.55300634
O        5.53969000       1.50122000       3.56843000      -1.47723845       0.65574723      -0.33123556
O        5.35740000       4.37494000       3.48710000      -0.20567733       0.15647255       1.26391954
O        6.55903000       1.78223000       1.20442000       1.48716643      -1.05470553      -0.10030316
O        9.45918000       5.70492000       0.79655000       1.15182258       1.18609214       2.21026234
O        2.26751000       0.00113000       3.39796000       2.37463327       0.36454363      -0.33504891
O        4.40979000       3.04653000       1.19006000      -0.97948408      -0.52610526       0.04865111
O        7.49561000       2.98056000       3.52620000       1.17409007      -0.05520721       0.53299612
O        2.57127000       2.79905000       3.34736000      -0.61126586       0.72736154       0.80171161
O        9.33505000       2.90119000       0.84914000       0.44950452      -0.54305245       0.51611150
O        7.57668000       5.82856000       3.65456000       0.65054545       0.35316016      -0.22269850
O        4.39318000       0.05938000       1.09071000      -0.48551488      -0.00928110       0.15662662
Zn       2.35885000       2.97158000       1.41935000       1.40901390      -0.10816099       0.30390353
Zn       9.37840000       2.72596000       2.91263000      -1.26473158       1.67093270      -0.34776639
Zn       7.83020000       5.76221000       1.58570000      -2.28347701       0.39804599       1.16477892
Zn       4.25642000       0.09886000       3.71371000      -0.52646798      -0.30954779      -0.22994787
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.90129341 magmom=11.99968 free_energy=-165.91581506 stress="-0.03765181277572167 -0.01430711057221289 -0.022564070209655628 -0.01430711057221289 -0.030876427927963936 -0.006888387270617699 -0.022564070209655628 -0.006888387270617699 -0.007810834447048249" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96417000       5.80026000       2.26610000       0.09867884       0.80611463      -1.23569728
Cr       5.94709000       2.99052000       2.47456000       0.37567136      -1.14460945      -0.24333876
Cr       1.71934000       1.60113000       4.40595000       0.67200051      -4.09346021       0.73144378
Cr       1.79249000       4.26795000       4.52324000      -2.30763395       0.96323398      -1.57920977
Cr       5.17941000       4.58935000       0.02292000      -0.58399739      -2.53505509      -0.86717074
Cr       5.12554000       1.39413000       0.26444000       0.48944581       1.56292521      -2.42747901
O        1.55495000       1.26655000       1.03076000      -0.82516997       0.61699593      -0.63243788
O       10.38635000       4.31331000       3.25675000       2.20300681       2.40627926       0.41226574
O       10.28942000       1.22912000       3.45943000       0.53236142      -0.03114446       0.15933766
O        1.43046000       4.62325000       0.84070000       2.79908660      -0.93451177       1.28912596
O        6.55909000       4.49734000       1.18378000      -0.49738663      -2.53495968       1.34414282
O        5.44107000       1.51361000       3.56801000       0.00957753       0.74281515      -0.14113296
O        5.36044000       4.27535000       3.65277000      -0.18882249       0.51446517       0.33300934
O        6.60102000       1.62259000       1.27885000       0.72403168      -0.12135312      -0.31201083
O        9.54291000       0.06043000       0.93792000      -0.83948736      -0.66876174       0.33122928
O        2.41072000       5.80213000       3.36215000      -1.72315545      -0.36049051      -0.32811858
O        4.43467000       2.91775000       1.18369000      -0.43980702       0.77636952       0.32278369
O        7.59752000       2.86860000       3.53642000      -0.73729300       0.35841257       0.75099930
O        2.54724000       2.68062000       3.32675000       0.02361122       2.26052742       0.42335120
O        9.47004000       2.90366000       0.83203000      -0.65406493       0.92610773       0.91454573
O        7.81535000       5.64999000       3.62654000      -0.45254912       1.62152836      -0.20162742
O        4.22079000       0.09544000       0.96175000      -0.13624492      -0.94103035       0.73320886
Zn       2.38288000       3.01395000       1.30971000       1.23983267      -0.75220039       0.27111903
Zn       9.43771000       2.85174000       3.02250000      -2.10944077      -1.37531917      -0.85302147
Zn       7.75897000       5.79455000       1.57264000       0.19546799       1.39237775       0.75911599
Zn       4.18554000       0.00723000       3.72674000       2.13228055       0.54474324       0.04556632
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.35593065 magmom=11.9999738 free_energy=-165.35942368 stress="-0.03962061490967426 -0.00137122886545618 -0.026519421178911266 -0.00137122886545618 -0.040528685275395576 0.01343576903478431 -0.026519421178911266 0.01343576903478431 -0.016843994500759102" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.85294000       5.82598000       2.19025000       0.01728141      -0.29732408      -1.17734828
Cr       6.02691000       2.94639000       2.41249000      -1.57874859      -2.72430193       1.93921997
Cr       1.70123000       1.51105000       4.32320000       0.93111809       0.70362897       2.54025401
Cr      11.81112000       4.31946000       4.53916000       1.88987471      -0.92711183       1.91381856
Cr       6.94870000       4.63200000       4.63787000      -0.67924872      -3.19708275       0.54488960
Cr       5.16715000       1.38912000       0.16858000      -0.87946415       0.09113360      -0.36870031
O        1.45346000       1.26129000       1.18638000       0.78566347       2.10246832      -2.29358283
O       10.57997000       4.44109000       3.25691000      -2.80382296      -1.59542650      -0.11937386
O       10.28828000       1.15347000       3.51364000      -0.29631179       1.12888297      -0.18246425
O        1.54903000       4.49456000       0.81635000      -1.50052441       2.17371049      -0.16104247
O        6.42246000       4.22438000       1.34221000       2.20101699       3.12281761      -1.25061019
O        5.38995000       1.67306000       3.58473000      -0.38916772      -1.61335526       0.39182299
O        5.38778000       4.23215000       3.85795000      -0.33200051      -0.21886636      -2.07975437
O        6.68895000       1.47905000       1.22311000      -1.09469270       1.77770234      -0.02960196
O        9.53343000       0.10905000       1.08918000      -1.55021667      -1.17885959      -1.53473343
O        2.31539000       5.73617000       3.33640000       2.16350548       1.08647287       0.97216893
O        4.47917000       2.83044000       1.19657000      -0.66222093       0.37825789       0.75816567
O        7.53750000       2.86191000       3.68758000       1.34106051       0.70146653      -1.03166406
O        2.48720000       2.92593000       3.45294000      -0.40452410      -0.82458499       0.03641752
O        9.49987000       2.93025000       0.93320000      -0.68667470       0.16722287      -0.04127282
O        7.91017000       5.71005000       3.64359000      -0.78324425       0.87300658       0.06530582
O        4.13072000       5.81033000       0.91895000       1.28696852       1.68804583       0.17734766
Zn       2.46334000       3.01296000       1.22335000       1.85002474      -1.93549665       0.85264521
Zn       9.40340000       2.92042000       3.08578000      -0.51139885      -0.55695234      -0.74862647
Zn       7.68595000       0.02861000       1.60126000       0.57624338      -1.44586004       0.82389540
Zn       4.20231000       5.79286000       3.74973000       1.10950375       0.52040548       0.00282395
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.49921463 magmom=11.9998395 free_energy=-166.50320696 stress="-0.037092539254708366 0.03300573825849201 -0.0021389906427974263 0.03300573825849201 -0.03168996000868371 -0.03557808832058574 -0.0021389906427974263 -0.03557808832058574 -0.015927831394305165" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90634000       0.01305000       2.06237000      -0.71987145       1.01570026       2.34577411
Cr       6.03159000       2.78570000       2.43278000      -0.79816533       2.15828049      -0.32273350
Cr       1.71592000       1.47650000       4.39481000      -0.85110271       2.49748588       1.26109324
Cr      11.73345000       4.30362000       4.60139000       0.33195214      -0.04345564      -0.12043974
Cr       6.92982000       4.57878000       4.63660000       1.17278159      -2.77487744       1.01620945
Cr       5.12939000       1.39655000       0.04108000       0.13438264       1.21797988       1.68544391
O        1.43830000       1.51770000       0.94306000      -0.45288101      -1.69685048       0.81362523
O       10.44178000       4.51759000       3.30327000      -0.19848647       0.10429002      -0.28413566
O       10.29703000       1.27785000       3.51228000       0.34992441       0.24327512      -1.09712336
O        1.55420000       4.69453000       0.84886000       0.53867336      -1.70643755      -0.88735275
O        6.55091000       4.33699000       1.32356000      -0.41882301      -0.67718085      -0.02667929
O        5.33203000       1.54737000       3.67546000      -0.00156621       0.03219758      -0.96380972
O        5.43389000       4.13507000       3.69612000      -0.79703681       0.81120333       0.19007426
O        6.59924000       1.63091000       1.18154000       1.49379578      -1.34024111       0.05886541
O        9.36010000       5.76036000       0.99439000       1.45537609       1.31764298       0.50026183
O        2.42667000       0.02134000       3.42150000      -0.65752771      -0.40155095      -1.28431266
O        4.49930000       2.75910000       1.29639000      -0.89173783       0.98505000      -0.44936541
O        7.58339000       2.97942000       3.68926000      -0.25550342      -0.90897751      -0.92948951
O        2.38010000       3.03423000       3.60578000       0.75272181      -2.14949073      -1.52429566
O        9.40299000       2.95142000       0.98383000      -0.25252008       0.04794453      -0.02096441
O        7.78140000       0.01273000       3.72768000      -0.14515169      -0.05613050      -1.13445582
O        4.34071000       0.00128000       0.90733000      -0.62961040       1.16884218       1.15231710
Zn       2.60930000       2.93832000       1.18248000       0.06918104       0.97352672       0.60809816
Zn       9.33991000       2.92662000       3.09758000       0.85669075      -0.17515082      -0.90795406
Zn       7.62648000       0.05670000       1.66397000      -0.47155457      -0.23837284       0.48576380
Zn       4.28484000       5.76521000       3.78033000       0.38605910      -0.40470255      -0.16441492
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.16739715 magmom=12.0001824 free_energy=-166.16952243 stress="-0.046634172830890934 0.017649867837841816 -0.021071438430516388 0.017649867837841816 -0.028760949237288988 -0.0016627326197468878 -0.021071438430516388 -0.0016627326197468878 -0.007697851978292955" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92231000       0.10594000       2.04928000      -0.21513234      -0.72190343       2.24342364
Cr       5.97781000       2.73087000       2.45854000      -0.44813606       2.37147579      -1.19746338
Cr      11.84040000       1.56347000       4.51287000      -1.32880937      -1.71552638      -1.70053318
Cr      11.69546000       4.24888000       4.63058000       0.96819656       1.90184126      -1.98169213
Cr       5.20190000       4.45928000       0.07654000      -0.64364584       1.07778989       0.93744845
Cr       6.86438000       1.43565000       4.63677000       1.67579386      -0.69408255       1.89405616
O        1.42069000       1.47921000       0.86288000       1.61399561      -0.00930276       1.61849954
O       10.28369000       4.56877000       3.36808000       1.40660045       0.30340856      -0.18051249
O       10.40192000       1.41420000       3.33468000      -0.30496311      -0.77893960      -0.17940657
O        1.57698000       4.67324000       0.76396000      -0.08902387      -1.21278121       0.21503394
O        6.58584000       4.36670000       1.16941000       0.72902707      -1.17288156       0.53079343
O        5.33720000       1.45857000       3.64374000      -0.20914270       1.08600704      -0.19996004
O        5.39763000       4.15141000       3.53821000       0.34819781       0.03728020       0.44976160
O        6.67682000       1.63805000       1.16356000      -0.20552815       0.21248333      -0.15871971
O        9.45776000       5.77564000       0.98475000      -1.17428678       1.47644005       0.77583057
O        2.40775000       0.17486000       3.31879000       0.17441902      -0.77660188       0.14383506
O        4.50425000       2.82694000       1.29765000       0.56937720       0.56272467      -1.51221184
O        7.51951000       2.98671000       3.53973000       0.37022335      -0.48671058       0.44556538
O        2.34597000       2.87892000       3.57392000       0.53333778       1.15434032      -1.08404776
O        9.27478000       2.97260000       0.97423000      -0.07610217      -0.46052417       0.51246911
O        7.60905000       0.12986000       3.66801000       0.57201052      -0.82641077      -0.23288319
O        4.47674000       0.06081000       1.04306000      -0.91593858      -1.31303301      -0.28717851
Zn       2.72646000       2.89881000       1.17310000      -2.97490028       0.68284868       0.58720386
Zn       9.32768000       2.92256000       3.05834000       0.51796792       0.41677060      -0.75112004
Zn       7.55565000       0.06510000       1.74373000       1.12438201      -0.49997049      -0.54041529
Zn       4.37027000       5.71579000       3.80550000      -2.01791989      -0.61474201      -0.34777661
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.16567563 magmom=11.9999956 free_energy=-165.1733964 stress="-0.037178215277075655 0.008955069699391785 -0.026906290867279643 0.008955069699391785 -0.038212280434743943 0.008946899320527148 -0.026906290867279643 0.008946899320527148 -0.01704212724460197" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.91542000       0.16701000       2.16919000      -0.43527265      -1.96014838      -1.94359682
Cr       5.90146000       2.81238000       2.44314000       1.94932918       0.66442195      -1.07855173
Cr      11.74413000       1.61052000       4.54412000       2.51347021      -2.18302714      -1.09544732
Cr      11.70604000       4.24120000       4.54238000       2.70915080       1.25353072       1.44695351
Cr       5.21521000       4.44641000       0.19124000       1.12041579       1.66910716      -2.67080543
Cr       5.15628000       1.43291000       0.04006000       0.66694460      -0.90911786      -1.25799856
O        1.62354000       1.36513000       0.99668000      -0.91143434      -0.08208141      -1.42039470
O       10.44620000       4.65828000       3.43896000      -2.29548691      -0.36868285      -2.11293312
O       10.47411000       1.45743000       3.19059000      -1.52112790       0.97025427       1.66145507
O        1.56010000       4.40964000       0.68049000      -0.74319146       1.38257413       0.61164884
O        6.72147000       4.12566000       1.07824000       0.40834933       1.02235985       0.59887706
O        5.28805000       1.56269000       3.53001000      -0.35566414      -1.52957723       1.07024188
O        5.46972000       4.16793000       3.54396000      -0.12014078       0.61045898       0.21427528
O        6.71752000       1.64225000       1.07307000      -0.38065622      -0.29422395       0.65486106
O        9.46083000       0.15141000       1.07291000      -0.95920223      -0.71460296      -0.51986572
O        2.32677000       0.21258000       3.26434000       2.67540946      -0.82442511       2.54293167
O        4.58839000       3.00839000       1.08432000      -2.47116181      -2.10822683       1.57076506
O        7.49490000       2.88414000       3.46801000       1.10662483      -0.01411564       0.69991658
O        2.37636000       2.95990000       3.41383000      -0.51113146      -0.17178630       0.79022406
O        9.17740000       2.93929000       0.94851000       0.83496935       1.01363030      -0.24058094
O        7.51502000       5.80834000       3.64580000       0.56125140       0.58877894       0.91306529
O        4.50439000       5.81058000       1.06771000      -0.94430778      -0.10748234       0.61666984
Zn       2.70502000       2.90118000       1.19174000      -1.10464729       0.43475486       0.75507739
Zn       9.34909000       2.93967000       2.97866000      -0.53844447       1.05809253      -0.37808398
Zn       7.52269000       0.05136000       1.79695000       0.52231796      -0.46728141      -1.31726810
Zn       4.36749000       5.63662000       3.81812000      -1.77636349       1.06681572      -0.11143618
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.25849233 magmom=12.0001255 free_energy=-165.26224146 stress="-0.014379698362154506 -0.0010452294823549582 -0.010332208412661916 -0.0010452294823549582 -0.03241846069009872 0.0009326745569747863 -0.010332208412661916 0.0009326745569747863 -0.017671937845318484" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90070000       0.15580000       2.22376000      -1.09356354       0.08212355      -0.47903671
Cr       5.91005000       2.93566000       2.37770000       1.15950329      -1.97428870       2.07038790
Cr      11.76281000       1.58370000       4.53695000       1.67376773      -0.59565424       0.88830409
Cr       1.70830000       4.27094000       4.44569000      -2.07079889       3.46702869       0.02690713
Cr       5.28076000       4.51301000       0.20459000      -0.40247800      -3.59129312      -0.10956464
Cr       5.25235000       1.36008000       0.08305000      -3.23546985       0.66774072      -1.39485830
O        1.67588000       1.17612000       0.88650000      -0.51411179       1.28242927       0.48216380
O       10.37876000       4.63678000       3.25550000       0.00080559      -0.26592468       0.39299397
O       10.35777000       1.52208000       3.34597000       0.47570961      -1.48824021      -0.99697834
O        1.38815000       4.38906000       0.78212000       1.97453366       0.78940146       1.90278880
O        6.90615000       4.06120000       1.09876000      -1.76446828       0.95291795       0.32146154
O        5.23799000       1.49825000       3.51525000       1.50384735       0.44468228      -0.41322030
O        5.58632000       4.23070000       3.60779000      -1.02673227       0.34582670      -0.30222030
O        6.63699000       1.59379000       1.09115000       1.03742820      -0.56678427       1.53511632
O        9.37738000       0.22187000       1.07352000       0.27027052      -0.97378863       0.47480030
O        2.46744000       0.09217000       3.58903000      -2.46099868      -0.14059270      -2.20921433
O        4.40277000       2.90463000       1.06458000       1.63293532       0.12314168       1.01866011
O        7.60178000       2.72455000       3.52145000      -0.85494772       0.60617516      -0.38492410
O        2.32623000       3.13813000       3.36737000       0.88189288      -2.38442369      -1.32272377
O        9.27240000       3.03384000       0.80577000       0.21201540      -0.68663675       0.82821926
O        7.59356000       5.71266000       3.74675000       1.71766532       2.17740819      -1.86864640
O        4.38294000       5.75150000       1.11021000       0.40372213       0.92284585      -0.13777281
Zn       2.57363000       2.92784000       1.25974000      -1.11168731      -0.52694023       0.48643387
Zn       9.35821000       3.03034000       2.85648000      -0.42053037       0.67516741      -0.53624660
Zn       7.51701000       0.00064000       1.79014000       0.84938641      -0.25294074      -0.22302218
Zn       4.26413000       5.60006000       3.83640000       1.16230328       0.91061906      -0.04980831
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.17370549 magmom=11.9997305 free_energy=-165.18499341 stress="-0.020349531947183436 -0.011397117148596456 -0.02175537033026715 -0.011397117148596456 -0.03913319503981618 0.01471836094339294 -0.02175537033026715 0.01471836094339294 -0.025278430301758654" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97927000       0.13922000       2.23173000      -0.98069473      -0.31802731      -0.95408711
Cr       5.97680000       2.93639000       2.39793000       0.94560152      -1.47244277       1.89991821
Cr      11.85949000       1.55157000       4.56375000      -0.14992307       1.54695337       0.28714926
Cr       1.79864000       4.35303000       4.35703000      -1.35903180      -2.31283974       1.38973335
Cr       5.32529000       4.44151000       0.21062000      -2.94935537      -0.17614862      -2.07938435
Cr       5.20533000       1.28995000       0.04527000      -0.45854607       1.38507022      -0.39035438
O        1.59717000       1.19962000       0.82035000       0.22524365       0.96986422       0.07014937
O       10.32896000       4.60024000       3.16554000       0.69117460      -0.40248825       2.03721928
O       10.39434000       1.33410000       3.42833000      -0.79809683       1.78594782      -0.80408664
O        1.43702000       4.56518000       1.10250000       0.78122760      -0.45562324      -2.68697205
O        6.76404000       4.22155000       1.16622000       1.12719198      -1.23871828       0.73079331
O        5.49886000       1.52688000       3.50030000      -1.08445519      -1.12809495       1.44614323
O        5.59485000       4.34088000       3.62606000      -0.58659361      -0.62263636      -0.86555016
O        6.62456000       1.49825000       1.30512000      -0.46459600       0.80322247      -0.82133400
O        9.41806000       0.17263000       1.08279000      -0.18457089      -0.56287553      -0.11407027
O        2.21793000       0.00585000       3.56885000       2.48477279       1.69416509      -2.46883414
O        4.47962000       2.77835000       1.25059000      -0.74143123       1.12859242      -1.05541633
O        7.55210000       2.70096000       3.52779000       1.79027410       2.37498459      -0.03154234
O        2.43505000       2.99762000       3.24459000       0.08201583       0.14613497       2.43817149
O        9.43684000       3.07979000       0.76738000      -0.68524120      -0.85568519       0.53966064
O        7.89446000       0.06255000       3.70180000      -0.75406551      -1.18413081       0.92282127
O        4.37492000       5.76707000       1.08068000       0.68232700      -0.89875089      -0.34543734
Zn       2.38010000       2.92878000       1.35167000       1.18815077      -0.34919476      -0.44241643
Zn       9.33960000       3.15388000       2.70363000      -1.18473628      -1.88048289       0.58533321
Zn       7.55140000       5.78461000       1.76370000       1.36034926       0.94261488       0.54777522
Zn       4.19623000       5.62182000       3.85900000       1.02300870       1.08058954       0.16461769
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.21932311 magmom=11.9995745 free_energy=-166.23341404 stress="-0.04027308323084976 -0.0008565056574816299 -0.021237647534146316 -0.0008565056574816299 -0.030652750697034766 0.0009118234288492746 -0.021237647534146316 0.0009118234288492746 -0.03113182905208949" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.86089000       0.11132000       2.20405000       2.57533676      -0.16432219       1.12730973
Cr       6.03974000       2.85608000       2.47722000      -0.41879867       1.36868550      -0.79004304
Cr       1.74715000       1.58332000       4.56799000      -1.18382295      -1.92694092      -2.07187861
Cr       1.79012000       4.33018000       4.34650000       0.91891761       1.23038245       0.80283242
Cr       5.24411000       4.37123000       0.13504000       1.45037660      -1.02114092      -0.12310808
Cr       5.16771000       1.26064000       0.03677000       2.87213274       1.38101578       1.19479542
O        1.55009000       1.35895000       0.81089000      -0.01317547      -1.42484393       0.39117670
O       10.44649000       4.54027000       3.41222000      -1.32413714      -0.02854001      -1.40457572
O       10.37560000       1.44811000       3.33809000      -0.02004896       0.71674607      -0.54116858
O        1.58262000       4.66559000       0.93801000      -0.52423451      -0.42842563      -0.62432377
O        6.71562000       4.17138000       1.27681000       0.22032043       0.13024294      -0.47505006
O        5.58997000       1.47678000       3.67724000      -2.86595474      -0.34994726      -0.91991535
O        5.54646000       4.32326000       3.55636000      -0.65601985      -0.27456999       0.08264899
O        6.52827000       1.53839000       1.28736000       1.47687149      -0.77891209       0.38620775
O        9.45723000       0.07251000       1.03561000      -1.45862364      -0.43234222      -1.07140027
O        2.35232000       0.15703000       3.20443000       0.84091534      -0.69624111       1.61579736
O        4.54656000       2.86739000       1.25489000      -1.56021383       0.01677193      -0.60980982
O        7.66716000       3.00164000       3.55414000      -0.25659355      -0.86442728       0.35746272
O        2.55774000       2.86610000       3.49823000       0.11599124       1.54927899      -1.25136192
O        9.48134000       2.95969000       0.80614000      -0.64628135       0.62453288       0.16395387
O        7.98076000       0.02497000       3.84682000      -0.82729179      -0.41726756      -0.95139335
O        4.49407000       5.73047000       0.94005000      -1.63102765       0.24903726       1.68658737
Zn       2.26458000       2.92039000       1.42626000       2.19652082       1.23145478       0.93572252
Zn       9.28411000       3.17857000       2.60874000       0.19754041      -0.65767381       1.83826410
Zn       7.63463000       5.77522000       1.76253000      -0.05143754       0.63620717       0.31273951
Zn       4.18887000       5.68718000       3.88721000       0.57273821       0.33123918      -0.06146990
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.1397671 magmom=12.0003238 free_energy=-166.15885713 stress="-0.0026327385603054235 -0.004572154483406627 0.00040682013551948096 -0.004572154483406627 -0.016625304010927183 -0.0046454542797432895 0.00040682013551948096 -0.0046454542797432895 -0.021473266856697353" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.87076000       0.09821000       2.20941000       1.52681432       0.12024473      -0.69758172
Cr       6.06115000       2.83817000       2.49822000      -1.93095216       0.39255239      -0.91725140
Cr       1.72179000       1.53524000       4.44083000       0.07415406      -0.14166475      -0.33482938
Cr       1.80089000       4.33945000       4.39500000      -0.46808797       0.68436149      -0.39749595
Cr       5.19480000       4.30278000       0.08362000      -0.06611104       1.95973044       2.19140796
Cr       5.24132000       1.26446000       0.08880000      -0.93248013       0.47936233      -0.40647249
O        1.48271000       1.27485000       0.88178000      -0.06051686       0.75548498       0.18301714
O       10.42168000       4.53630000       3.39611000      -0.18469340       0.32957067      -1.32738465
O       10.41516000       1.61703000       3.19747000      -0.07208361      -0.93471512      -0.04470525
O        1.60262000       4.63972000       0.67860000      -0.18076936      -0.25569503       2.31487288
O        6.69471000       4.11839000       1.28364000       0.31717939       0.70200708      -0.11522140
O        5.35184000       1.44655000       3.75330000       1.99920850       1.05116431      -0.42505308
O        5.46826000       4.21939000       3.56533000      -0.08581190       0.08844592       0.10561888
O        6.62981000       1.49653000       1.30245000       0.38686976      -0.04514795       0.47223988
O        9.37838000       5.80175000       0.87566000       0.73755709       0.61342592       0.54618350
O        2.51540000       0.16048000       3.13846000      -2.48896279      -0.38008492       0.86096256
O        4.43930000       2.98086000       1.16246000      -0.01889433      -1.47388776       0.94137755
O        7.68846000       3.09373000       3.59055000      -0.57830722      -2.52654365      -0.66926453
O        2.63503000       2.97727000       3.57993000      -0.25883652      -0.29122916      -2.03594034
O        9.44333000       2.99241000       0.77957000      -0.17603065      -0.40881914       0.00105590
O        7.85442000       5.75567000       3.84488000      -0.10480849       0.81728310      -1.31226935
O        4.44331000       5.74507000       0.97602000      -0.30725941      -0.59226885       0.27261509
Zn       2.26413000       2.96184000       1.52328000       1.47409672      -0.08724054      -0.08049746
Zn       9.25472000       3.15782000       2.61476000       0.83027554      -0.28346003       0.68282172
Zn       7.69741000       5.79952000       1.77886000      -0.74003390      -0.51577039       0.23822292
Zn       4.22314000       5.75933000       3.91442000       1.30848436      -0.05710609      -0.04642897
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.08039004 magmom=12.0000503 free_energy=-166.09379922 stress="-0.022474468053353836 -0.0054433435906993365 -0.005128851041339574 -0.0054433435906993365 -0.039664985754359595 -0.00389019322157369 -0.005128851041339574 -0.00389019322157369 -0.06046034497846543" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97757000       0.11190000       2.16138000      -1.68419921      -0.90600035      -3.54519480
Cr       5.97624000       2.85043000       2.46970000      -0.20083004      -0.20850173      -0.57589343
Cr       1.69243000       1.48553000       4.26489000       0.65189779       3.03294531       2.84304032
Cr       1.77541000       4.36299000       4.45826000      -0.16385670      -0.50039548      -1.17236278
Cr       5.12707000       4.32242000       0.14888000       1.02842187      -0.72682643      -0.71375818
Cr       5.26042000       1.26714000       0.15374000       0.01377932       0.95810062      -0.37131611
O        1.38389000       1.28890000       0.91958000       1.65035395       1.61158453      -1.93795679
O       10.37583000       4.61799000       3.06510000      -0.43966527      -1.91463325       1.90119496
O       10.46356000       1.56841000       3.07328000      -1.54433986       0.56038417       0.77972044
O        1.54480000       4.55931000       0.81068000       0.37435062       0.83492692      -0.21894694
O        6.65880000       4.17234000       1.23368000       0.04119582       0.24944474      -0.06041573
O        5.46911000       1.61562000       3.72046000      -1.20397166      -1.79100556       0.02148380
O        5.41945000       4.12898000       3.65671000      -0.63537643       1.74464010      -0.03127983
O        6.71452000       1.48401000       1.33776000      -0.92460609       0.53195782      -1.08173091
O        9.45203000       5.82812000       0.82765000      -0.97605348       0.80732777       0.75812370
O        2.23908000       0.03568000       3.27823000       3.55273650      -0.91333704       0.11764467
O        4.41105000       2.88908000       1.23432000       0.42291316      -0.60743025       0.13062870
O        7.54283000       2.72222000       3.53718000       1.67746871       1.12631664       0.65959249
O        2.61530000       3.03234000       3.34854000      -0.30936563      -0.98920297       3.24516344
O        9.41374000       3.02751000       0.64507000      -0.82968757      -0.67007874       1.07294793
O        7.61940000       5.73266000       3.66654000       0.44768005      -0.35595858       1.27921752
O        4.42935000       5.75494000       0.99816000      -1.07120465       0.08231077       1.05103460
Zn       2.34929000       3.01020000       1.61942000       0.50445538      -0.70782379      -3.25292663
Zn       9.27161000       3.11175000       2.67144000      -0.59400278      -0.54837667      -0.05396881
Zn       7.72686000       5.79581000       1.80416000       0.11132813      -0.58798985      -0.89134505
Zn       4.33065000       5.84052000       3.94309000       0.10057808      -0.11237868       0.04730344
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.18719017 magmom=11.999998 free_energy=-165.19940918 stress="-0.030156354731898986 -0.01101423596556328 -0.0045493866003115755 -0.01101423596556328 -0.03244770065614978 -0.006310794445965243 -0.0045493866003115755 -0.006310794445965243 -0.025014660075359404" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87566000       0.12138000       1.96809000      -0.24450930      -0.30069659       1.49780019
Cr       5.85995000       2.86904000       2.42419000       3.30604969      -0.21690039       3.74726225
Cr       1.68178000       1.58755000       4.21675000      -1.75186119      -2.71494296       2.16427244
Cr       1.71188000       4.33548000       4.47527000      -1.36344246       1.03020592       0.27211952
Cr       5.08581000       4.36533000       0.22298000      -0.94408277      -0.80553482      -1.08806533
Cr       5.26423000       1.29029000       0.19780000      -2.28842196      -0.69780537      -1.77113190
O        1.54615000       1.51469000       0.63451000       0.10916577      -1.37690508       1.89430644
O       10.33455000       4.51572000       3.00030000       0.85592440       1.01685240       1.28210099
O       10.31768000       1.46003000       3.07368000       1.47324704      -0.64809877       0.55447970
O        1.53222000       4.61547000       0.92396000       0.44118290      -0.83507181      -1.30998993
O        6.60124000       4.23639000       1.17870000       0.77424581      -0.22207094       0.88596924
O        5.49202000       1.54091000       3.67381000      -0.20114877       1.00234150      -0.88813956
O        5.34596000       4.21487000       3.73300000       0.09159739      -0.81229779      -0.71044846
O        6.63130000       1.53734000       1.18138000       1.90886933      -0.22042334       1.44319833
O        9.44899000       0.14260000       0.89920000      -0.34396098      -0.44447139      -0.66973943
O        2.37349000       5.70601000       3.40444000       0.47125534       1.91525950      -1.77889496
O        4.45443000       2.68188000       1.33717000      -2.49257784       1.29491567      -1.42458353
O        7.59624000       2.51586000       3.51816000      -0.14857194       2.37644443      -0.21552876
O        2.49655000       2.93347000       3.55373000       1.58925326       1.45518844      -3.03595563
O        9.27384000       2.90068000       0.63330000      -0.31751733       0.80457473       0.98646933
O        7.41736000       5.70363000       3.74737000       1.74695055      -0.25005432      -0.87096408
O        4.31097000       5.75659000       1.11201000       0.05953160       0.20144743       0.19177901
Zn       2.47502000       3.02723000       1.58459000       0.23304480      -0.26795488      -0.88016996
Zn       9.26769000       3.02659000       2.73519000      -0.72463405      -0.40689417      -0.37660147
Zn       7.75407000       5.76164000       1.79427000      -0.49919543       0.22944308       0.16622002
Zn       4.45749000       0.07905000       3.98315000      -1.74039385      -1.10655049      -0.06576446
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.40210044 magmom=11.9999671 free_energy=-165.40752792 stress="-0.0034913900735905686 -0.0008447750219474431 -0.0028818492481150555 -0.0008447750219474431 -0.018314813553669353 0.0007874416613132494 -0.0028818492481150555 0.0007874416613132494 -0.0030393833843165765" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.91839000       0.12019000       1.84516000       2.10227270      -0.24119119       2.36623332
Cr       5.86829000       2.88655000       2.51382000       2.20285342       1.00418067      -2.61219854
Cr      11.76205000       1.61657000       4.30317000       2.05419773      -0.93251800       0.79613602
Cr      11.75254000       4.33675000       4.45565000       1.48245015       1.76354377      -1.83920428
Cr       5.01955000       4.39546000       0.26682000       0.99648806      -1.74497500       0.08103829
Cr       5.18588000       1.28063000       0.15856000       0.96523404       0.60331692       0.33755144
O        1.68569000       1.47798000       0.62524000      -1.69592214      -0.82025694       0.81179611
O       10.45304000       4.53225000       3.25136000      -1.22810221      -0.72100950      -1.00981359
O       10.42591000       1.25220000       3.17871000      -0.98168904       1.34000621      -0.82524152
O        1.55912000       4.57515000       0.76624000      -0.59605715      -0.48742792       0.58156607
O        6.59261000       4.22873000       1.26839000      -0.43750219      -0.20119551      -0.07867154
O        5.51441000       1.60343000       3.52823000      -0.91824260      -2.97876896       1.65563888
O        5.37807000       4.12218000       3.68688000      -0.82807445       1.72128344       0.48348825
O        6.71371000       1.52035000       1.14684000      -1.03585977       0.11204888       0.28828677
O        9.42200000       0.18803000       0.87961000       0.07337853      -1.37884051      -0.06788839
O        2.54170000       0.00704000       3.28716000      -1.56516072       0.56518768       0.25306591
O        4.32770000       2.69095000       1.26057000       2.79436634       0.81699481      -0.02673755
O        7.54637000       2.76563000       3.52232000      -0.21349154       0.57093703       1.06348582
O        2.53708000       3.07989000       3.45034000      -1.21445335      -0.40636623       0.28291082
O        9.14396000       2.84166000       0.75676000       1.23644130       0.72989060      -0.05691007
O        7.50054000       5.66757000       3.82414000       1.11664026       0.63342378      -1.62945944
O        4.25075000       5.76561000       1.17126000       0.22524839       0.25779416      -0.79325170
Zn       2.58479000       3.03026000       1.47468000      -2.32979526       0.43564151       0.07651539
Zn       9.25501000       2.92036000       2.77966000       0.68918730       0.15676721      -0.10499523
Zn       7.75601000       5.73538000       1.77850000      -1.06625576       0.29414487       0.38838773
Zn       4.49052000       0.10865000       4.03422000      -1.82815205      -1.09261177      -0.42172899
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.51038511 magmom=12.000118 free_energy=-165.52145474 stress="-0.040299793269833246 0.0013917492185640562 -0.019413721993065302 0.0013917492185640562 -0.03152078234344936 0.015510781999547201 -0.019413721993065302 0.015510781999547201 -0.02323108465495841" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.04449000       0.07678000       1.88490000      -2.41250722      -2.05498870       3.37725140
Cr       5.97823000       2.93925000       2.50146000      -0.56624193      -1.36396174       1.40004948
Cr      11.77314000       1.58141000       4.41868000       0.74032936       0.85785529      -0.65425549
Cr      11.70983000       4.39374000       4.37781000       0.27081309       0.06603081      -1.16513945
Cr       5.02448000       4.38138000       0.29069000       1.74086564       1.31808035      -2.57628389
Cr       5.16513000       1.28232000       0.13169000       1.67803450       0.74267485      -0.83750963
O        1.55915000       1.30940000       0.82298000       1.08204974       3.05249024      -2.22549118
O       10.34151000       4.50771000       3.28155000      -0.49344023       0.01216542      -0.99745130
O       10.45831000       1.29202000       3.16194000      -1.64364748       0.57516687      -0.72630966
O        1.49671000       4.49392000       0.66647000       0.34198467       0.57254523       1.22982270
O        6.51387000       4.18169000       1.36867000       1.89064835       1.64061148      -0.78220383
O        5.53407000       1.39819000       3.55498000       0.23316486       1.59845119      -0.80846308
O        5.32972000       4.19433000       3.70527000      -0.78679577      -0.12031873      -0.07675496
O        6.62733000       1.47807000       1.16685000       0.71341806       0.00537661       0.73527339
O        9.48175000       0.01327000       0.84346000      -0.60844519       0.39724990       1.02015701
O        2.37652000       0.27791000       3.18566000       1.60669392      -1.43541572       1.12978790
O        4.59147000       2.86547000       1.18292000      -3.20239688      -1.32159014       1.51204157
O        7.42335000       3.11185000       3.70699000       2.69080282      -2.15834739      -1.26473030
O        2.38034000       3.14761000       3.32644000       0.07049546      -1.32839308       0.36320360
O        9.27381000       3.01235000       0.83770000       0.40172496      -0.67121371      -0.29242239
O        7.75257000       5.73756000       3.72987000      -0.59403114       0.17569618       0.81978563
O        4.27448000       5.82840000       1.03275000      -0.73936045       0.04914538       0.70186026
Zn       2.59497000       3.04446000       1.35334000      -0.28004236      -0.37062425       0.36224389
Zn       9.28139000       2.81633000       2.81788000      -0.22412212       0.75943749       0.35926075
Zn       7.70100000       5.72629000       1.77750000      -0.13557338       0.28673505       0.06811145
Zn       4.40250000       0.06271000       4.07622000      -1.77442130      -1.28485891      -0.67183387
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.927413 magmom=12.0000441 free_energy=-165.93796667 stress="-0.016412252911835776 0.012783195375659298 -0.0008072875507034736 0.012783195375659298 -0.027635616994518063 -0.00257987863281646 -0.0008072875507034736 -0.00257987863281646 -0.008775476765463985" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.04606000       5.81788000       2.08711000      -3.69357126       1.42683276      -1.65148084
Cr       6.06447000       2.94054000       2.50696000      -1.38764573      -0.07744118      -0.37889153
Cr      11.81803000       1.58791000       4.46813000      -0.70973934       0.31499738      -0.02537771
Cr      11.69544000       4.40207000       4.27069000      -0.22632390       0.15417946       0.26453289
Cr       5.12712000       4.44726000       0.19337000       0.06534372      -0.75005043       0.32375579
Cr       5.23630000       1.26496000       0.06986000      -0.55698010       2.84857955       0.65599525
O        1.54960000       1.48634000       0.72818000       0.04042969      -1.18643969       0.32356323
O       10.19375000       4.53014000       3.13547000       1.58259037       0.40598732       1.00046053
O       10.35864000       1.39261000       3.12603000       1.57367966      -1.58433553       1.22856229
O        1.46594000       4.56714000       0.74337000       0.74214584      -0.18460559      -0.08802158
O        6.61679000       4.32474000       1.31646000      -0.69192312      -1.29264084      -0.07160667
O        5.59879000       1.41952000       3.56851000      -0.56345916       0.51365641       0.40235844
O        5.27475000       4.22091000       3.74401000       1.33708097      -0.91109639      -0.61001907
O        6.59513000       1.49098000       1.28720000       0.90246157       0.66721533       0.37301701
O        9.48528000       5.80053000       0.93286000      -0.32517215       1.25074957      -0.35373493
O        2.38765000       0.27543000       3.26533000       1.22553818      -1.70759507       0.43759744
O        4.48284000       2.87123000       1.29175000       0.35730929       0.34156569      -0.39922732
O        7.66968000       3.06419000       3.67998000      -1.44538971      -0.69263330      -0.09093076
O        2.20563000       2.97643000       3.35285000       1.13663878       0.75314968      -0.94015608
O        9.48510000       3.12722000       0.78727000      -1.43979622      -1.52340849       0.99918932
O        7.84638000       0.03324000       3.81156000      -0.01607920      -1.17456993      -0.83903072
O        4.24232000       0.05438000       0.98726000       0.33405558      -1.32280169       0.08303772
Zn       2.56977000       3.04014000       1.25584000      -0.10187378      -0.15949858       0.37087284
Zn       9.28631000       2.77052000       2.85914000      -0.01368051       1.83167878      -1.14233326
Zn       7.64422000       5.74128000       1.78195000       1.56177811       1.34588263       0.42903732
Zn       4.23668000       5.82388000       4.09035000       0.31258242       0.71264216      -0.30116958
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.96827882 magmom=11.9998676 free_energy=-165.98093657 stress="-0.045726846390642326 -0.007883456134625929 -0.012187335956912248 -0.007883456134625929 -0.051111131330271876 0.021984948995455972 -0.012187335956912248 0.021984948995455972 -0.03915286775229419" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.85610000       5.80951000       2.18075000       0.33950156       1.65344588      -4.03372842
Cr       6.06255000       2.93696000       2.49887000      -0.78950734      -0.23853751      -1.70867455
Cr      11.83513000       1.62594000       4.47876000       0.76490212      -0.75348966       1.05867838
Cr      11.68498000       4.38680000       4.22400000       3.10871534      -0.88439817       3.97065370
Cr       5.21259000       4.50133000       0.09754000      -0.54880746      -1.72865804       1.99744019
Cr       5.26457000       1.31832000       0.07512000      -0.03708415       2.13451334       0.71437419
O        1.52154000       1.43841000       0.69763000       0.39374609      -0.34420272       0.75198358
O       10.29795000       4.56460000       3.17575000      -2.60463920      -1.89568610       0.00332871
O       10.49870000       1.23895000       3.30374000      -1.94477242       2.08388305      -0.33637444
O        1.53540000       4.65943000       0.87066000      -0.35430978      -0.95016686      -0.27561409
O        6.61807000       4.25377000       1.26613000       1.04715027       0.52433336       0.03591296
O        5.61400000       1.60096000       3.65203000      -1.83840858      -2.13062730       0.85903282
O        5.48073000       4.10731000       3.71804000      -1.37004721       1.93354762       0.26380375
O        6.66745000       1.61299000       1.37202000       0.30089821      -1.07210903      -0.95648316
O        9.45006000       0.12085000       0.97009000      -0.25980220      -0.65778069       0.04432852
O        2.44062000       5.79951000       3.35467000      -1.62026674       0.80353775      -1.46953491
O        4.48791000       2.91845000       1.31455000       0.18454776      -0.05690118      -0.75063763
O        7.61284000       2.84607000       3.63380000       1.41083766       1.11063774       0.00585799
O        2.24238000       2.93661000       3.29028000       0.50337045       1.16103983      -0.28123564
O        9.45400000       3.01267000       0.79729000      -0.83393419      -0.44666215       0.75602133
O        7.90351000       5.83429000       3.79171000      -0.25234735       0.21072863      -0.54184280
O        4.32327000       0.00468000       0.95255000       0.13194523      -0.97415017       0.05904068
Zn       2.53670000       3.02574000       1.19266000       0.52244578      -0.15915240       0.55126444
Zn       9.30741000       2.80546000       2.83936000       0.52041019      -0.03787276      -0.69726502
Zn       7.65595000       5.81082000       1.79683000       0.19081087       0.27716066      -0.12035385
Zn       4.12488000       5.77022000       4.09252000       3.03464506       0.43756689       0.10002327
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.97618304 magmom=11.9999996 free_energy=-165.99103029 stress="-0.019721145122079665 0.003658619133434306 -0.022027746449313313 0.003658619133434306 -0.03097949042922397 0.006362437872118026 -0.022027746449313313 0.006362437872118026 -0.012412672574182153" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.83813000       0.03076000       2.10248000       1.61395422      -0.85796405       2.66802952
Cr       6.00476000       2.91007000       2.43223000       0.91716636      -0.49082301       2.35755430
Cr       1.72007000       1.64799000       4.48493000      -0.56045860      -1.07802110      -0.80945989
Cr      11.78316000       4.31618000       4.36229000      -1.27711218       0.52407031      -0.11244307
Cr       5.28911000       4.48571000       0.06004000       0.77230638      -1.13000186      -0.57198189
Cr       5.26292000       1.44298000       0.17505000      -0.43837302      -1.04969521      -1.43766994
O        1.50780000       1.28436000       0.82850000      -0.01544474       0.68723320      -0.01819016
O       10.14351000       4.38213000       3.29929000       2.03347093       2.27272738       0.41721725
O       10.36659000       1.36922000       3.45802000       0.15773004      -0.94838505      -1.34886620
O        1.53056000       4.58761000       0.90038000      -1.25741280      -0.19662385      -1.14083613
O        6.69745000       4.21970000       1.25209000       0.18146341       0.70310435       0.07786274
O        5.36450000       1.50622000       3.82088000       0.22576843       0.64201905      -1.28080815
O        5.52923000       4.29616000       3.73268000      -0.74202643      -0.38367372      -0.61894152
O        6.72769000       1.58825000       1.23119000      -0.10357805      -0.19224602       0.62627700
O        9.41269000       0.19013000       0.98345000      -0.83784770      -0.96676380      -1.17165744
O        2.21721000       5.61110000       3.19850000       1.64299096       2.18294897       0.64807051
O        4.61267000       2.97139000       1.19999000      -2.30129478      -0.31077312      -0.11926539
O        7.59479000       2.79185000       3.61319000       0.22613169       0.49271109      -0.54330526
O        2.38738000       3.02953000       3.28338000      -0.03090670      -0.93404530       1.00984122
O        9.29986000       2.90017000       0.85668000       0.59821809       0.42501650      -0.50151494
O        7.89095000       5.70993000       3.71178000      -0.43738976       1.06200513       0.34235360
O        4.48128000       5.77667000       0.90804000      -0.66945890       1.21690004       1.55296077
Zn       2.51921000       2.99973000       1.16373000       0.95948253      -0.74540481       0.58447629
Zn       9.37040000       2.83188000       2.77737000      -1.05179050      -0.73962606      -0.02629467
Zn       7.68398000       0.04944000       1.80343000      -0.32505195      -0.69508944      -0.13124443
Zn       4.15950000       5.74474000       4.09891000       0.71946307       0.51040040      -0.45216414
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.93198616 magmom=12.0000206 free_energy=-165.93535125 stress="-0.022008981495681056 0.008706464605028894 -0.015191536647093735 0.008706464605028894 -0.020036359277275508 -0.010100905062463885 -0.015191536647093735 -0.010100905062463885 -0.0110429395612861" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.74077000       0.05408000       2.16354000       2.34968624      -1.12583713       0.98200224
Cr       5.96732000       2.86047000       2.46824000      -0.59145608       0.77071931       0.51384416
Cr       1.71635000       1.62878000       4.42778000       0.24049111      -4.55176743      -1.63954388
Cr      11.81707000       4.23648000       4.48859000      -2.61871667       2.79809878      -1.71709243
Cr       5.39544000       4.46308000       0.02703000      -1.37285553      -0.10179326       0.32611079
Cr       5.21769000       1.47632000       0.20983000      -0.89362839      -2.31930360      -2.12669465
O        1.45674000       1.26944000       0.97494000      -0.31641670       0.56353581      -0.74809321
O       10.35116000       4.57268000       3.42306000      -1.57468547      -1.53583496      -1.99506623
O       10.29747000       1.33176000       3.34268000      -0.09305097       1.05142800       0.40396492
O        1.31740000       4.48202000       0.75765000       3.05581882       0.67838236       2.25282710
O        6.76000000       4.26110000       1.26569000      -0.45653749      -0.45803119       0.05329875
O        5.23206000       1.56468000       3.75166000       1.28827633       0.81068524      -0.83234764
O        5.49081000       4.34299000       3.60863000       0.36437985      -0.58512361       0.36290596
O        6.72066000       1.58840000       1.17849000      -0.03880790       1.18681403       0.97711166
O        9.34427000       0.05818000       0.81190000       0.01422975       0.00230169       1.11369603
O        2.19843000       5.80606000       3.22248000       1.59411492       0.21436118       1.06652594
O        4.44726000       2.95026000       1.12267000       0.67174975       0.61074331       1.11207151
O        7.58048000       2.84396000       3.48958000       0.53274735       0.04636783       0.74306054
O        2.52071000       2.93847000       3.50265000      -0.19182766      -0.52503678      -1.20606704
O        9.26325000       2.88754000       0.79017000      -0.26254025       0.96492067       0.81102799
O        7.75494000       5.82110000       3.72666000       0.49679582       0.93606898      -0.55756630
O        4.59169000       0.01772000       1.04758000      -0.91422447       0.11919700       0.04044270
Zn       2.54143000       2.93465000       1.16644000      -0.02110443      -0.24394551       0.24222297
Zn       9.39700000       2.84761000       2.71779000      -0.71091235       1.20717329       0.51308225
Zn       7.69040000       0.09671000       1.80281000      -0.31768586      -0.92907371      -0.14050891
Zn       4.24576000       5.74742000       4.08681000      -0.23383971       0.41494968      -0.55121522
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.96979562 magmom=12.0001446 free_energy=-164.98072196 stress="-0.013917182956312429 0.01350323957367285 0.00652036434334169 0.01350323957367285 -0.0614797622192341 -0.0034993975740330563 0.00652036434334169 -0.0034993975740330563 -0.04351853550027785" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.79097000       0.01507000       2.25911000       1.95292919       1.01716358      -3.45195438
Cr       5.90001000       2.86527000       2.52607000       1.33027047       2.67299699      -2.86447383
Cr       1.69028000       1.44294000       4.32064000      -1.07446472       4.00549648       3.40035149
Cr      11.75391000       4.23229000       4.50142000       2.40233286      -0.26662951       0.37705867
Cr       5.44395000       4.46200000       0.04035000      -2.58697014      -0.26556122      -0.59639476
Cr       5.11239000       1.39961000       0.15184000       0.51674273       2.97066818       1.01641066
O        1.33820000       1.36467000       0.97284000       0.35513473      -0.85947669       0.23986933
O       10.40192000       4.49790000       3.27735000      -1.24096534      -1.36041667       0.36431916
O       10.25429000       1.43061000       3.26887000       0.40887453      -1.04504291       0.63369169
O        1.48517000       4.48796000       0.92345000      -0.43173266       0.79441207      -0.49387404
O        6.67843000       4.25660000       1.20724000       1.51770112       1.09627181       0.89814423
O        5.36422000       1.70552000       3.59211000      -1.58281565      -3.89937093       3.22877137
O        5.55413000       4.28002000       3.52878000      -0.84710701       2.77086433       1.54675332
O        6.63602000       1.78967000       1.24901000       0.49330612      -1.68810367      -1.09628351
O        9.34082000       5.72555000       0.84908000      -0.10355251       1.27798520       1.67364002
O        2.41924000       0.21154000       3.46125000       0.90890858      -4.25747824      -3.16260013
O        4.43909000       2.96981000       1.22554000       0.17341937       0.18572286      -0.42723446
O        7.59692000       2.96400000       3.49274000       0.55247299       0.22934280       0.80271738
O        2.60180000       2.82668000       3.56479000      -0.94811153       0.73518806      -0.62086637
O        9.20414000       2.95375000       0.78047000       0.22942227      -0.86090381      -0.19610629
O        7.64471000       0.26048000       3.70694000       1.58376597      -2.80863144      -1.30699461
O        4.58646000       0.07659000       1.13974000      -1.11305384      -1.45146324      -0.30377888
Zn       2.55076000       2.84016000       1.19209000      -0.38026295       0.39848818       0.67044673
Zn       9.39282000       2.93032000       2.67610000      -1.23400683       0.75284136       0.13936118
Zn       7.67099000       0.10051000       1.78899000      -0.90360413       0.18584914      -0.40459222
Zn       4.33633000       5.77227000       4.05046000       0.02136638      -0.33021274      -0.06638175
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.34485118 magmom=12.0000924 free_energy=-165.35633906 stress="-0.027422649843724396 -0.000256733973433349 -0.031157096572208328 -0.000256733973433349 -0.01825956651108312 -0.014095047010936886 -0.031157096572208328 -0.014095047010936886 -0.018684195182583956" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.82620000       5.83170000       2.17750000       0.84632870      -0.78919848       0.60821048
Cr       5.88603000       2.99215000       2.48547000       2.50404483       0.14279392       1.09642315
Cr      11.79136000       1.41240000       4.33072000       1.09727410       0.87589319       1.14552953
Cr      11.78277000       4.20963000       4.49252000       1.14514007       1.46031254       0.03803614
Cr       5.36677000       4.49897000       0.04993000      -0.28391860       0.42079626       1.46511362
Cr       5.05377000       1.40086000       0.14561000       2.65523166       0.09128223      -0.22393601
O        1.25434000       1.33245000       0.96636000       1.27259635       0.68573119       0.49959791
O       10.40436000       4.34446000       3.23271000       1.25481363       2.20909065       0.81106428
O       10.30029000       1.39829000       3.38764000      -0.58493206      -1.15887423      -1.13455417
O        1.69334000       4.63324000       1.07812000      -0.66767250      -1.54642436      -1.85027263
O        6.75276000       4.38847000       1.21724000      -0.88234922      -0.92508498       0.16157606
O        5.36203000       1.46664000       3.78699000      -0.31844311       3.41731065      -1.30644845
O        5.57800000       4.46185000       3.65398000      -0.09591022      -2.25067876      -1.09205159
O        6.57270000       1.74466000       1.22252000       0.24007692      -0.81178344       0.76707912
O        9.43252000       5.70916000       1.16174000      -0.59510356       0.17509108      -2.03528382
O        2.60898000       5.77302000       3.32982000      -2.75900272       0.38225349       0.68526508
O        4.53910000       3.01820000       1.23726000      -2.34794378      -0.27565447      -0.97531669
O        7.63174000       3.11012000       3.62699000      -0.31186246      -1.67534407      -1.23754304
O        2.46741000       2.84327000       3.49350000       0.17019514      -0.76526015      -0.47357545
O        9.19040000       2.87701000       0.72972000       0.47667456      -0.40413190       0.44237230
O        7.69826000       0.15494000       3.67293000       0.25510486       0.43718482       1.04837721
O        4.40855000       5.81365000       1.05512000       0.25652395       0.24153562      -0.11392016
Zn       2.52138000       2.76293000       1.26042000       0.21106577       1.00755120       0.85947292
Zn       9.31427000       3.02810000       2.62874000      -1.06151778      -1.46273777       0.30582462
Zn       7.60329000       0.10875000       1.74371000       0.08186552       1.01994295       0.06636170
Zn       4.41426000       5.78363000       4.01849000      -2.55828005      -0.50159718       0.44259790
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.38867153 magmom=12.0000749 free_energy=-165.38985356 stress="-0.043967799888894744 0.009098845215155445 -0.015158392642050468 0.009098845215155445 -0.04643650629033071 -0.01255593103084681 -0.015158392642050468 -0.01255593103084681 -0.03686898926942574" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.05704000       5.77647000       2.13275000      -2.76484798       0.18915619      -1.68628400
Cr       5.97694000       3.10340000       2.46511000      -0.50331272      -3.19563393      -0.73347556
Cr      11.77050000       1.43331000       4.38228000       0.21030597      -1.93129643       0.31903043
Cr       1.72181000       4.23732000       4.46373000       0.76065755      -0.70886419       1.68822677
Cr       5.27854000       4.57008000       0.10552000      -0.31520536      -2.81543092      -0.94736255
Cr       5.12477000       1.40007000       0.17470000      -0.50439512       2.35831328      -0.85733007
O        1.35222000       1.37265000       0.96979000       0.38539570      -0.86410126      -0.24144565
O       10.56286000       4.57612000       3.37839000      -3.47594323      -1.75739751      -1.24887557
O       10.31599000       1.14719000       3.37520000       0.01485289       1.21182484      -0.30712145
O        1.72674000       4.55270000       0.87491000      -0.89616041      -0.75697029      -0.44654521
O        6.66611000       4.32155000       1.25918000       0.85892226      -0.07380695       0.29876343
O        5.33695000       1.75884000       3.75462000      -0.39521906      -1.24491090      -0.88849384
O        5.57029000       4.29048000       3.63908000      -1.68503017       2.21298932       0.72430580
O        6.51425000       1.58046000       1.28951000       0.22096888       1.27983766       0.48948875
O        9.52041000       5.71570000       1.13662000      -0.60381370      -0.22255321      -1.10602044
O        2.38537000       5.58885000       3.32518000       3.72861749       2.16251742       1.26420202
O        4.38572000       3.02399000       1.16131000       1.22736198       0.01740640       0.95907046
O        7.55324000       2.99703000       3.58389000       1.16818722      -0.55563231      -0.01916113
O        2.32161000       2.80176000       3.42650000       1.03612856      -0.06069244      -0.42746234
O        9.28289000       2.72971000       0.72540000      -0.66405288       2.13055144       1.40197739
O        7.79329000       0.02625000       3.81244000      -0.10915995       0.65055823      -1.28785272
O        4.29141000       5.83637000       0.91785000      -0.81272641       1.24376455       1.33079796
Zn       2.49787000       2.74645000       1.36139000       0.86763072       1.38555861       0.26385415
Zn       9.19254000       3.05009000       2.59418000       0.69081122      -0.37968336       0.89759787
Zn       7.54842000       0.15564000       1.70565000       2.09901043      -1.12655049       0.68265148
Zn       4.38624000       5.77560000       4.01099000      -0.53898387       0.85104626      -0.12253599
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.99376244 magmom=11.999368 free_energy=-166.01240642 stress="-0.013116670401485864 -0.0038728596332292704 -0.004667967353228277 -0.0038728596332292704 -0.023348718795635045 0.0010841502038225223 -0.004667967353228277 0.0010841502038225223 -0.0295011867895058" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.12323000       5.72240000       2.08861000      -2.56468232      -0.41271399       0.23923433
Cr       6.00776000       3.04282000       2.44432000      -1.27078783       0.57322772       1.23604098
Cr      11.73407000       1.40792000       4.42582000       0.67798495      -0.29002519      -0.27486475
Cr       1.80007000       4.24781000       4.48466000      -2.65336281      -0.68214712      -1.77297408
Cr       5.17711000       4.54036000       0.15646000      -0.65405131      -0.02090120      -0.98141400
Cr       5.17106000       1.46635000       0.12641000      -1.17450620       0.64149931      -1.02919598
O        1.48826000       1.24988000       0.85686000       0.53157326       0.38199747       0.04748136
O       10.30612000       4.43118000       3.30396000       1.98702221      -0.07617145      -0.11104267
O       10.37247000       1.14062000       3.32003000       0.07179998       0.48976561      -0.14252250
O        1.61208000       4.35382000       0.65258000       1.27680616      -0.16349722       2.27243367
O        6.67289000       4.27992000       1.22493000       0.82030259       0.91574139       0.25008847
O        5.32812000       1.84114000       3.64098000      -0.06460884      -1.96746945       1.29980883
O        5.41102000       4.35544000       3.61761000       1.31864500      -0.29891601      -0.36316337
O        6.47850000       1.64705000       1.40649000       1.35959148      -1.61604515      -1.19186525
O        9.51848000       5.69380000       0.92444000      -0.55817244       0.46199628       0.92352458
O        2.56592000       5.77697000       3.46055000      -2.38473034      -0.15791230      -1.80210481
O        4.49244000       3.01007000       1.25094000      -0.91921279       0.22425738      -0.42443587
O        7.56856000       2.83729000       3.55495000       0.15067704       1.06620093       0.90185341
O        2.34453000       2.73986000       3.38676000       0.11735489       0.76195099       0.57581455
O        9.36356000       2.82565000       0.81075000      -0.05420222       0.09437100      -0.48762808
O        7.79493000       0.09831000       3.79568000      -0.74913693      -0.08044115      -0.35612210
O        4.17865000       0.10913000       0.93469000       0.75989045      -0.29598848      -0.08535857
Zn       2.51259000       2.79653000       1.45804000       0.45092488      -0.10326883      -0.35342087
Zn       9.14067000       3.05821000       2.62106000       1.30709002      -0.10559801       0.93058178
Zn       7.59801000       0.15412000       1.70486000       1.07051355      -1.02099989       0.42106803
Zn       4.32748000       5.81290000       4.00583000       1.14727757       1.68108735       0.27818292
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.25998861 magmom=11.9998135 free_energy=-166.26648959 stress="-0.04065980371594247 -0.0074188979827110955 -0.003963286979452597 -0.0074188979827110955 -0.0359775756378332 0.006245996365246676 -0.003963286979452597 0.006245996365246676 -0.0445072487790979" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01754000       5.64504000       2.07713000      -1.80978672       1.19840492      -1.57636395
Cr       5.95077000       2.95652000       2.50641000       1.39549376       0.32237052      -1.50070182
Cr      11.71340000       1.39617000       4.43694000       2.11821239      -0.11794837      -0.64116351
Cr       1.71656000       4.20440000       4.39841000       0.82867505       1.47684986       0.68628167
Cr       5.05307000       4.52820000       0.16728000       3.33809170       1.47958775       0.89396174
Cr       5.13774000       1.50013000       0.02662000       1.42405156      -0.85328310       1.58239795
O        1.63240000       1.06819000       0.79689000      -0.61806626       1.29981322       0.83881480
O       10.46923000       4.32369000       3.16799000      -0.20196529       0.59746833       0.22984342
O       10.49480000       1.24818000       3.21050000      -2.13739627       0.33975300      -0.83931278
O        1.57607000       4.26871000       0.86315000      -0.30873130       1.35640406      -0.63982715
O        6.74771000       4.41199000       1.15598000      -1.58709431      -1.27255692       0.05456196
O        5.39781000       1.63022000       3.72308000      -0.84804629       1.33947705      -1.05094228
O        5.52786000       4.41032000       3.54962000      -1.61032065      -0.15663253      -0.61662521
O        6.60274000       1.61601000       1.28827000      -0.17884070       0.67102907       0.37375949
O        9.48040000       5.75274000       0.89411000      -0.03715665      -0.05265851       0.66146903
O        2.39047000       0.10169000       3.24938000       1.87166377      -1.89045531       1.29249773
O        4.52610000       3.04732000       1.27453000      -1.75320826      -0.56515998      -0.25857360
O        7.56054000       2.91971000       3.65502000       0.37177273       1.40025584      -0.90986380
O        2.42044000       2.78534000       3.49784000       1.07161495      -0.84419744      -0.89302145
O        9.46997000       2.88454000       0.75777000      -1.69095049      -0.57615950       1.93141831
O        7.60963000       0.16265000       3.75091000       0.94110015      -0.63639358      -0.95302578
O        4.27988000       0.14379000       0.90804000      -0.53294642      -1.51844583       1.65070081
Zn       2.55437000       2.84384000       1.54335000       0.32510733      -1.47225069      -0.05707795
Zn       9.16098000       3.05448000       2.69799000       0.39487109      -0.80342994      -0.12302089
Zn       7.71364000       0.09360000       1.72787000      -0.21192159       0.06868984       0.31291963
Zn       4.31837000       0.08212000       4.00849000      -0.55422329      -0.79053177      -0.44910637
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.01915041 magmom=12.000189 free_energy=-166.03081826 stress="-0.0429135171037942 -0.00601556916689219 -0.0026189604601175817 -0.00601556916689219 -0.008643794198597758 0.01235370264616459 -0.0026189604601175817 0.01235370264616459 -0.032229276647549994" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.82525000       5.67779000       2.01264000       1.92148486       3.28437441       1.63037739
Cr       5.94311000       2.91046000       2.48558000       0.11405887       2.17975638      -1.70134408
Cr      11.78445000       1.40716000       4.41679000       0.78228800       0.11678641      -0.44768235
Cr       1.66125000       4.19703000       4.32354000       2.79222792       0.27099220       2.07473238
Cr       5.08970000       4.58670000       0.20210000      -0.59320793      -1.32252440      -1.85749451
Cr       5.18637000       1.46014000       0.02193000       0.42163369       0.95426597       0.62765606
O        1.64183000       1.11720000       0.83668000      -0.74056290       0.90940924      -0.36466695
O       10.57407000       4.27864000       3.13874000      -2.72017352       0.05375554       0.27675710
O       10.35971000       1.38970000       3.02623000       0.59941724      -1.09554528       1.01920014
O        1.50403000       4.39813000       0.97554000       0.23057358      -1.21334207      -1.63664161
O        6.52162000       4.34209000       1.10459000       2.55772796       0.04324419       1.45663006
O        5.39580000       1.68615000       3.65490000      -0.19092647      -0.35294687       0.31044452
O        5.48891000       4.40037000       3.48433000      -1.07014983       0.36895713       0.60909534
O        6.64740000       1.67059000       1.14498000       0.26615965      -0.21121492       1.00984509
O        9.46931000       5.76980000       0.96273000      -1.08683548      -1.03966583      -1.98656697
O        2.36538000       5.79555000       3.17092000       0.42377969      -0.37363407       1.83916543
O        4.36885000       3.03847000       1.22455000       1.78497499      -0.68293018      -0.33883513
O        7.54143000       3.17798000       3.61911000       0.04004794      -1.79646843      -0.75161180
O        2.63881000       2.83184000       3.57374000      -0.71675171       0.20546697      -0.19055369
O        9.37683000       2.79242000       0.85338000      -0.20130273       0.45266434      -0.99984883
O        7.54541000       0.10645000       3.62223000       0.54335359       0.36399113       0.86870644
O        4.38810000       0.03797000       1.08054000      -0.92177404       1.62604163       0.25086366
Zn       2.59122000       2.82204000       1.62163000      -1.68678427      -0.43514095      -0.53787467
Zn       9.21749000       2.99998000       2.77945000      -0.07439871      -1.05221550      -0.05172981
Zn       7.81315000       0.02114000       1.76393000      -2.05321117       0.14811586      -0.47229073
Zn       4.29192000       0.17235000       3.99816000      -0.42164922      -1.40219291      -0.63633245
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.71889798 magmom=12.0000648 free_energy=-165.73578997 stress="-0.011194441297641985 -0.011637987190631712 0.0035263145939421763 -0.011637987190631712 -0.015008025612053671 0.005715400618832947 0.0035263145939421763 0.005715400618832947 -0.016285498883994203" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.87652000       0.01578000       2.00556000       1.35093716      -3.08604502       1.00832790
Cr       5.94233000       2.98077000       2.37932000      -0.31010819       0.98616155       1.05489373
Cr       1.72257000       1.44326000       4.34415000      -1.21144056      -1.03977366       0.40795032
Cr       1.74156000       4.17494000       4.39473000      -1.47848249      -0.51021986       0.97629434
Cr       5.11693000       4.62862000       0.16501000      -1.33280829      -2.29027771      -0.32219689
Cr       5.28279000       1.45246000       0.08776000      -1.65484171       1.27599142      -1.20122191
O        1.47418000       1.34060000       0.83294000       0.96642343      -0.75270516       0.57415904
O       10.31760000       4.39107000       3.21243000       1.00382218       0.91395014      -0.67406155
O       10.38091000       1.33140000       3.11759000      -0.25983528       0.52475168       0.57461326
O        1.43891000       4.44795000       0.79154000       0.89174360      -0.08962446       1.73644962
O        6.59879000       4.27359000       1.21896000       0.62028076       1.47574506      -0.74492127
O        5.37160000       1.77020000       3.55192000       0.14825457      -1.75858792       1.26517404
O        5.29576000       4.40867000       3.55912000       0.95359076       0.22208022       0.37193561
O        6.67898000       1.69788000       1.17342000       1.20636515      -0.90059105       0.46418294
O        9.37975000       5.68963000       0.72331000      -0.08399072       1.14100020       1.52870970
O        2.41227000       5.58356000       3.41932000      -0.67471402       2.09752843      -2.50207573
O        4.51394000       2.95031000       1.10209000      -1.72406215       0.10944727       0.34355442
O        7.46672000       3.13322000       3.46063000       1.48900664      -0.69781206       1.20107015
O        2.71515000       2.81555000       3.60215000      -0.01979031      -0.14945921      -2.23586941
O        9.27001000       2.77358000       0.70439000       0.16664884       0.78674729       0.29990460
O        7.61424000       0.04872000       3.67144000       0.33687690       1.28491314       0.20957098
O        4.41139000       0.11319000       1.21578000       0.31112490      -0.03952708      -1.56522498
Zn       2.55080000       2.77292000       1.67122000       0.19542010       0.76423736      -1.08657014
Zn       9.27361000       2.87481000       2.85182000      -0.46017972       0.06011119      -0.72294836
Zn       7.81245000       5.80076000       1.77907000      -1.17146851      -0.02432106      -0.50842397
Zn       4.24302000       0.18848000       3.95791000       0.74122695      -0.30372071      -0.45327647
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.26366549 magmom=11.9999595 free_energy=-165.27012868 stress="-0.012465455094474937 -0.012401063885253269 0.006257617231359865 -0.012401063885253269 -0.030576654891854984 -0.01429983439563619 0.006257617231359865 -0.01429983439563619 -0.038143945159732046" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.86294000       0.03670000       2.07210000       1.49569690      -1.66447483      -0.01625318
Cr       5.92681000       3.10619000       2.35328000       1.77600401      -2.11253876       1.91562686
Cr       1.75718000       1.46638000       4.30477000      -0.10995184      -1.48904703       0.94490821
Cr       1.75789000       4.12697000       4.48323000      -0.14732944       3.53289105      -1.14286667
Cr       5.05794000       4.60672000       0.06841000       2.23311804      -1.54031245      -1.01434103
Cr       5.29476000       1.48190000       0.14076000       0.85743172       1.22511477      -1.05619281
O        1.42822000       1.40141000       0.89099000       0.09987102      -0.98821533      -0.18090188
O       10.31527000       4.66615000       3.22548000      -0.56243155      -3.03104537      -0.09195159
O       10.41425000       1.32224000       3.33210000      -1.27170620       0.90574025      -1.49789141
O        1.47651000       4.47650000       0.86281000      -0.07836232      -0.03666189       0.15858264
O        6.75178000       4.34320000       1.25853000      -2.35019361      -1.43403283      -0.57840721
O        5.44363000       1.63204000       3.57240000      -0.05621052       0.45621771      -0.39077899
O        5.35704000       4.40316000       3.72149000      -0.67859195       0.05976130      -1.14975197
O        6.80594000       1.59445000       1.24514000      -1.28304885       0.84230248      -0.33538535
O        9.36071000       5.78481000       0.72134000       1.04292373       0.15940308       1.73723336
O        2.29604000       5.74026000       3.31550000       1.35436571       0.08457885      -0.70431120
O        4.50403000       2.95987000       1.05993000      -1.01331701       1.24846911       1.43467638
O        7.53577000       2.91159000       3.49320000       0.16998632       1.06407782       0.44190556
O        2.66306000       2.79479000       3.38504000      -0.23773856       0.32190154       2.58547291
O        9.24645000       2.82443000       0.55455000      -0.39662717       0.08875699       2.00593302
O        7.75276000       0.07422000       3.81431000       0.37502660      -1.15595400      -1.32470542
O        4.48089000       0.21417000       1.00681000      -1.87780201      -0.71285977       1.70131760
Zn       2.49795000       2.76512000       1.63953000       0.66954234       1.04107802      -3.39649527
Zn       9.30686000       2.74836000       2.89086000      -0.33968134       1.51241394      -0.35001245
Zn       7.74736000       5.75244000       1.77136000       0.19943157       1.78138499       0.69907547
Zn       4.22732000       0.17689000       3.89655000       0.12959439      -0.15894963      -0.39448559
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.17798825 magmom=12.0000287 free_energy=-166.18837617 stress="-0.031965049399128025 0.004042288706451209 -0.023895175209137594 0.004042288706451209 -0.01051030320339574 -0.006387786332127211 -0.023895175209137594 -0.006387786332127211 -0.02131595308321703" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92047000       5.77386000       2.15749000       1.32769601      -0.03949767       1.01748405
Cr       5.97228000       3.10504000       2.43542000      -0.78045592      -2.87439712       0.42562287
Cr       1.76391000       1.45040000       4.34380000      -1.50606180       1.02287625       0.92393270
Cr       1.73099000       4.20643000       4.51757000      -1.14474768       1.57604824       0.47513624
Cr       6.87265000       4.53844000       4.62993000       0.44790516       1.12760326       0.91628296
Cr       5.32943000       1.52862000       0.15415000      -2.66333191      -2.01547668      -0.72115633
O        1.46653000       1.24602000       0.89795000       0.59784343       0.47961947      -0.43521828
O       10.30153000       4.41683000       3.20133000       1.09597021       0.06392437       0.65648774
O       10.36837000       1.33652000       3.31681000       1.03666092      -1.49605847       0.21619395
O        1.50072000       4.49210000       0.96560000      -0.25453940      -0.51827498      -1.23166002
O        6.50992000       4.24243000       1.16244000       2.02852001       1.41260131       0.62107848
O        5.59189000       1.57681000       3.56301000      -0.98158158       0.46855718      -0.51627134
O        5.37611000       4.34431000       3.62719000      -0.90796855       0.76415625       0.07901560
O        6.66361000       1.62131000       1.23128000       1.65327711      -0.08389227       1.44267373
O        9.52802000       0.06770000       1.05070000      -2.93413291      -0.67019554      -2.32064879
O        2.37340000       0.16878000       3.08186000       1.57023148      -1.35185992       1.95484955
O        4.37905000       3.14711000       1.26727000       0.67316577      -1.01060190      -0.59009390
O        7.59776000       2.90353000       3.63068000      -0.17260801       1.43134845      -1.15159236
O        2.54869000       2.90114000       3.51297000       0.20032778      -0.76745912      -0.79932664
O        9.22471000       2.91974000       0.75141000       0.88884047      -0.22981840       0.51765489
O        7.89098000       0.01362000       3.77439000      -0.74119562      -0.16377770      -0.37681784
O        4.34801000       0.13312000       0.91042000       0.15656649       0.38778020       0.03523344
Zn       2.46269000       2.81524000       1.45454000       0.51684811       0.21784142       0.13313147
Zn       9.32647000       2.72310000       2.89731000      -0.69206966       1.86996879      -1.04793572
Zn       7.67556000       5.77691000       1.78452000      -0.26814747       0.34569456      -0.18220822
Zn       4.22144000       0.16267000       3.81790000       0.85298755       0.05329004      -0.04184824
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.93796374 magmom=11.9999405 free_energy=-165.94663848 stress="-0.03518988480299263 0.0015416964446570462 -0.022650352288800545 0.0015416964446570462 -0.01858912096415981 -0.006320716541815114 -0.022650352288800545 -0.006320716541815114 -0.0326540231400186" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87480000       5.64416000       2.25920000       0.07261308       1.22519696      -2.99112155
Cr       5.96358000       2.97488000       2.53222000      -1.19982268       1.73200595      -2.31931691
Cr       1.71639000       1.49493000       4.45775000       0.56576702       1.07912505       1.13861561
Cr      11.81526000       4.33380000       4.54772000      -0.04465413      -0.23812502       1.59967178
Cr       6.96086000       4.54647000       4.63037000      -0.94880358      -0.87053767       1.90718124
Cr       5.25985000       1.46425000       0.13337000       0.07595105       0.15840669       0.63418567
O        1.56925000       1.15058000       0.79327000      -0.16437553       0.50073519       0.55271967
O       10.49843000       4.22810000       3.32477000      -0.80828252       0.90381867      -0.30917365
O       10.47651000       1.11908000       3.31102000      -1.61675895       1.70337152       0.57367506
O        1.45396000       4.45305000       0.86312000       0.74693931       0.23742024       0.62678451
O        6.52377000       4.35262000       1.16666000       0.88863543       0.03194937       0.56561063
O        5.59776000       1.60488000       3.54058000      -1.38807030      -1.06365394       0.83613157
O        5.27772000       4.35905000       3.48206000       1.02330799       0.37885022       1.07978788
O        6.65369000       1.66011000       1.31520000       0.39636548      -0.21599897      -0.94411640
O        9.39842000       0.04463000       1.07480000       0.84021198      -0.88701216      -0.80267000
O        2.53126000       0.22712000       3.16179000      -1.86337252      -1.33224257       0.71063756
O        4.41128000       3.11532000       1.36695000      -0.46744100      -1.41246612      -1.79068024
O        7.56849000       3.09499000       3.59502000       0.81404506      -1.49588620      -0.15787436
O        2.42036000       2.96399000       3.62139000       0.66756892      -0.87758631      -1.31261805
O        9.37718000       2.95114000       0.97891000       0.01856307      -0.57165681      -1.36258750
O        7.85065000       5.83868000       3.70139000       0.15887515       1.30873495      -0.14259435
O        4.30010000       0.05259000       0.78614000      -0.08061820       0.82256865       0.76573719
Zn       2.44915000       2.87631000       1.27025000       0.85819058      -0.57369212       0.59797062
Zn       9.31919000       2.78133000       2.85117000       0.08003194      -0.56304402       0.37168072
Zn       7.59850000       5.82156000       1.78939000      -0.09269379       0.27478940      -0.33076912
Zn       4.25990000       0.15327000       3.75350000       1.46782715      -0.25507092       0.50313241
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.30243805 magmom=11.999919 free_energy=-166.30719506 stress="-0.022415467167451006 0.001609023815809259 -0.0006239191029393905 0.001609023815809259 -0.058618031470903366 -0.0095801790019479 -0.0006239191029393905 -0.0095801790019479 -0.0367798057810731" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.97930000       5.59503000       2.21511000      -1.81355842       3.30374632      -1.46432554
Cr       5.88957000       2.93889000       2.50234000       0.85333623       0.34644200      -0.69987315
Cr      11.84889000       1.58192000       4.58319000       0.73306395      -2.11961585      -2.85633628
Cr      11.75862000       4.41353000       4.64603000       1.89286639      -0.87179244      -2.58559373
Cr       5.23936000       4.54506000       0.06575000       0.10692719      -1.98485416      -0.33313678
Cr       5.19565000       1.40399000       0.12734000       1.05691280       2.19244714      -0.83666158
O        1.60487000       1.18724000       0.77588000      -0.77670349       0.02133739       0.49289129
O       10.51270000       4.29966000       3.33454000      -1.08864617      -0.56569385       0.26301233
O       10.38849000       1.23288000       3.42151000       0.30523458       0.02927011       0.03600389
O        1.52373000       4.47452000       0.85284000       0.75842610      -0.42130172      -0.37546453
O        6.61954000       4.37615000       1.23030000      -0.66325652      -0.91973924      -0.25506813
O        5.42890000       1.59718000       3.64045000       0.28474080       1.39320862      -0.74864542
O        5.41389000       4.36486000       3.56161000      -0.18201179      -0.00201954      -0.13279606
O        6.67755000       1.68767000       1.25670000      -0.26793149       0.15803523      -0.14907712
O        9.40664000       5.75010000       1.00193000      -0.61472800       1.35869984       1.71515556
O        2.34445000       0.02500000       3.38671000       1.79254394      -0.49570839       1.17728515
O        4.46146000       2.83388000       1.15057000      -0.70615951       1.48221213       0.80087001
O        7.58463000       3.05233000       3.52915000      -0.45363840      -0.32326401       0.50903197
O        2.39919000       2.85483000       3.53945000       0.36937983       0.75831835      -0.33368453
O        9.54184000       2.88507000       0.91012000      -1.91496253       0.48471364       2.29532579
O        7.73977000       0.13945000       3.71120000       0.63740629      -0.90742470      -0.48376269
O        4.28744000       0.06017000       0.79242000      -0.65051188      -1.02723704       1.99404047
Zn       2.47075000       2.89785000       1.14502000       0.82251211      -0.91129726       0.77989687
Zn       9.32793000       2.80204000       2.82489000       0.36731933      -0.46620763       0.67844353
Zn       7.54029000       0.03721000       1.77563000       0.92672646       0.65970527       0.22612898
Zn       4.34176000       0.12857000       3.72691000      -1.77528778      -1.17198019       0.28633969
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.86943797 magmom=11.9999433 free_energy=-165.87029023 stress="-0.01891904379110511 -0.011477870143191644 -0.02619947579751877 -0.011477870143191644 -0.028019965980769355 0.014457685912576762 -0.02619947579751877 0.014457685912576762 -0.020400851576325787" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.99590000       5.71372000       2.11460000      -1.24242964      -0.00027698       2.66387733
Cr       5.85838000       2.95660000       2.40991000       1.41883270      -0.10984552       1.47400141
Cr      11.85417000       1.60360000       4.52977000      -0.39226854      -1.45751926      -0.46164375
Cr      11.78090000       4.39307000       4.65810000      -1.17690259      -2.65608730      -0.24626837
Cr       5.26783000       4.49030000       0.13472000      -2.01669433      -0.07036820      -0.26274028
Cr       5.18437000       1.41705000       0.09663000      -1.28407764      -0.12677177      -1.69674689
O        1.46954000       1.22975000       0.89470000       0.81750317       0.73530769       0.82901219
O       10.33899000       4.43216000       3.29241000       1.04155572       0.57749280       0.56184511
O       10.40708000       1.33457000       3.54449000      -0.53562693      -0.89980785      -0.92553080
O        1.68372000       4.53154000       0.87918000      -0.98822850      -0.29245361      -0.13835863
O        6.61565000       4.20740000       1.24173000       1.49872925       1.47727329       0.06038588
O        5.30506000       1.76583000       3.65678000      -0.59061786      -2.01155296       0.42281277
O        5.55578000       4.32404000       3.65201000      -1.66173429       0.72475969      -1.37321311
O        6.61837000       1.69269000       1.13215000       0.79864651      -0.29862312       1.36997366
O        9.42572000       5.81498000       1.22052000       0.01427035       0.06498311      -1.00174918
O        2.32067000       5.60060000       3.59494000       1.92319315       2.99448850      -2.70354871
O        4.41680000       2.84173000       1.08810000       0.25954518       1.25715962       1.32770005
O        7.49964000       2.91152000       3.54532000       0.93925554       0.28645496      -0.16772532
O        2.42758000       2.76625000       3.46444000       0.20493099       1.29610058       0.25280033
O        9.43439000       2.92170000       1.00896000       0.10905135       0.45518615      -1.30324802
O        7.67864000       0.10752000       3.72335000      -0.11236630      -0.20762169       0.02867928
O        4.26944000       5.82174000       1.10243000       1.47355312      -0.27215449      -0.71997796
Zn       2.53505000       2.86562000       1.06502000      -0.31104255      -0.55481553       0.72418507
Zn       9.35066000       2.79712000       2.84866000      -0.31309098       0.10833022       1.44373603
Zn       7.52353000       0.12819000       1.76394000       0.63649115      -0.69174539      -0.02440054
Zn       4.36203000       0.05037000       3.71921000      -0.51047804      -0.32789294      -0.13385755
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.05014813 magmom=11.9999127 free_energy=-166.05343479 stress="-0.02832390606058206 -0.009499755103404391 -0.032973337960468634 -0.009499755103404391 -0.021223986112730076 0.021778881514684004 -0.032973337960468634 0.021778881514684004 0.00904814761481258" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94253000       5.83414000       2.13988000       0.67220641      -0.63702078       1.45989147
Cr       5.89986000       2.98419000       2.36338000       2.97127228      -0.51254786       2.16322284
Cr       1.70332000       1.58868000       4.41782000       0.75326804      -2.14972482       1.64528343
Cr      11.76495000       4.26634000       4.59965000       1.46135845       1.86655764       0.56390109
Cr       5.19513000       4.46643000       0.17225000       0.65608036      -0.54966636       0.31709510
Cr       5.10264000       1.38987000       0.03729000      -0.58778047      -1.20109807       0.17551837
O        1.36120000       1.40377000       1.09194000       0.29959287       0.26661512      -0.29251620
O       10.42189000       4.60841000       3.43981000      -0.67278328      -1.30385464      -0.82355720
O       10.39899000       1.24294000       3.53344000      -1.25215433       0.46506462      -0.94759106
O        1.64785000       4.58543000       0.90329000      -1.15134942      -0.56177478      -0.44045987
O        6.81029000       4.26568000       1.23525000      -1.14223817      -0.13044717      -0.36734424
O        5.15941000       1.68874000       3.71101000       0.97195834       0.21903564       0.53480829
O        5.49783000       4.33755000       3.60623000       0.05011171      -0.75727747       0.08170428
O        6.58720000       1.63729000       1.15427000      -0.59321634       1.16665140       0.65064052
O        9.46990000       0.08303000       1.30723000      -1.12447255      -0.67828071      -2.35847368
O        2.48549000       5.80666000       3.37274000      -0.91704555       0.38361552       0.79317214
O        4.43457000       3.16303000       1.33183000      -1.54319439      -1.43752328      -1.46392528
O        7.48969000       2.76965000       3.55193000       0.74786372       1.10772925      -0.27101879
O        2.45789000       2.87215000       3.51453000      -0.02482696       0.90825633      -0.10627461
O        9.28265000       2.92773000       0.91507000       0.50211133       0.26286657       0.30692083
O        7.61619000       5.74040000       3.75138000       0.28106474       2.14976312      -0.76439495
O        4.57604000       5.77450000       1.24023000      -0.53136378       0.77880908      -0.65689339
Zn       2.59662000       2.79817000       1.00750000      -0.19116418       0.81470227       0.27179366
Zn       9.36532000       2.80642000       2.94860000      -0.07371520       0.55098376      -0.08679924
Zn       7.53758000       0.18791000       1.75412000       1.16445357      -1.37374222       0.29750896
Zn       4.35210000       5.78440000       3.70496000      -0.72603719       0.35230783      -0.68221247
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.94604266 magmom=11.9999375 free_energy=-164.95263635 stress="-0.043476622193637245 0.019359062988019853 -0.0077061883875418485 0.019359062988019853 -0.0655406568144575 -0.0037817196127694244 -0.0077061883875418485 -0.0037817196127694244 -0.028988979646207058" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88602000       0.05689000       2.23304000      -1.49204584      -0.39689139      -2.06077259
Cr       6.06877000       3.01407000       2.38726000      -0.75863014       0.83028587      -0.36938648
Cr       1.74074000       1.50891000       4.39492000      -1.15994723       0.47559548       2.12780946
Cr      11.80509000       4.21594000       4.55962000      -1.09352976       1.83392113       1.97997521
Cr       5.15724000       4.44683000       0.22673000       0.98520489      -0.50291545      -1.07116766
Cr       6.77881000       1.30422000       4.65517000       2.39031644       1.79971665      -0.00017362
O        1.24977000       1.58793000       1.18556000       0.11153925      -0.31889849      -1.33979450
O       10.46810000       4.54226000       3.47583000      -1.01629210      -0.70750011      -0.91238598
O       10.23346000       1.21526000       3.41040000       0.39483153       1.20354625       1.60293083
O        1.37746000       4.59351000       0.89336000       1.35164376      -0.35376635      -0.43393747
O        6.79615000       4.30312000       1.15062000      -0.22798252      -0.50892733       0.86335673
O        5.19933000       1.58490000       3.89055000      -0.48864100       0.33741851      -0.57098932
O        5.46787000       4.19901000       3.65111000      -0.47772047       0.67687243       0.75270211
O        6.43258000       1.71322000       1.25630000       1.00789016      -1.20778246      -0.38618090
O        9.47585000       0.06227000       0.98554000      -0.77195940      -0.21552763       0.42519805
O        2.47479000       0.33413000       3.20964000       1.89920655      -1.52141555       0.30588657
O        4.35854000       3.23955000       1.41641000       0.90834629      -0.93941215       0.00291546
O        7.55695000       2.77142000       3.54006000      -0.23368100       0.78384451       0.60230944
O        2.47487000       3.09512000       3.61780000       1.35656804      -1.98853042      -1.74082977
O        9.24221000       2.90954000       0.78740000      -0.04566222       0.31270245       0.92382780
O        7.56357000       5.84602000       3.72381000       0.34618895       0.30657871      -0.92171025
O        4.79825000       0.04806000       1.19657000      -2.48198095      -1.28432207       2.07877365
Zn       2.64443000       2.76734000       0.95330000      -0.97803119       0.78829227       0.12664841
Zn       9.37788000       2.85072000       3.06084000       0.50680336       0.76118600      -0.71548454
Zn       7.59799000       0.18519000       1.75468000       0.80205744      -0.37716480      -0.66257273
Zn       4.30980000       5.67719000       3.65807000      -0.83449283       0.21309396      -0.60694789
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.72580465 magmom=11.9999718 free_energy=-164.7340576 stress="-0.038762833331689575 0.013981743366604992 -0.029765636241894166 0.013981743366604992 -0.04207180548942385 0.014668081723889802 -0.029765636241894166 0.014668081723889802 -0.006431296566326729" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92555000       0.13083000       2.24017000       0.26425185      -1.43154148      -1.19638933
Cr       6.21317000       3.07707000       2.39187000      -3.53010519      -1.57044807       0.68143002
Cr       1.71237000       1.47583000       4.46274000      -0.09195341       2.07311316      -2.48474406
Cr      11.80532000       4.20800000       4.60236000       0.21289209       0.39110834      -1.62829020
Cr       5.17593000       4.40560000       0.22732000      -0.98700835       1.53558889      -0.01286630
Cr       5.03962000       1.28987000       0.00889000       0.94333312       1.50299290       2.01304187
O        1.17073000       1.56306000       1.08069000       1.43195094      -0.54858260       1.16187418
O       10.37188000       4.45921000       3.25070000       1.58569411       1.56007844       0.56418681
O       10.19946000       1.29015000       3.48638000       0.46817931       0.06004217       0.17020880
O        1.34966000       4.62951000       0.90934000       1.20385324      -0.07962708      -0.25366775
O        6.71744000       4.25650000       1.22997000       2.14279780       1.82697297      -0.15713550
O        5.20148000       1.53750000       4.01009000      -0.53173326       0.01215545      -0.65827167
O        5.39409000       4.14468000       3.86282000      -0.10127228      -0.26123291      -1.08079348
O        6.45648000       1.63549000       1.29759000       1.04677750      -0.37092032       0.33139592
O        9.38985000       5.83514000       0.77155000      -0.65056343       0.15141661       2.43099448
O        2.57484000       0.44210000       3.09469000      -2.06810464      -0.85219916       0.63025887
O        4.47252000       3.13602000       1.43647000       0.34833234      -0.64929573      -0.27661830
O        7.56834000       2.91703000       3.65520000       0.71548211      -0.05277030       0.42033515
O        2.59766000       3.01383000       3.54365000      -1.37491215      -0.57855716       0.65100324
O        9.22997000       2.95324000       0.82371000      -0.39525727      -0.65531315       0.88083938
O        7.57051000       0.13651000       3.58599000       0.06045114      -1.36308275       1.23075621
O        4.57219000       0.05145000       1.31205000       0.17623314      -1.52224845      -1.20547421
Zn       2.64670000       2.78564000       0.90302000      -0.35317032       0.80338258       0.24710366
Zn       9.40772000       2.93442000       3.13255000      -0.68456852      -0.37878122      -0.80266784
Zn       7.69096000       0.15760000       1.71833000      -0.04370305      -0.08654436      -1.11812190
Zn       4.23537000       5.58145000       3.57547000       0.21212319       0.48429324      -0.53838805
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.05814494 magmom=11.9998722 free_energy=-165.05856798 stress="-0.04010961548540904 0.018533182555849213 -0.010779136897763926 0.018533182555849213 -0.0496183594604603 0.0036422301038734517 -0.010779136897763926 0.0036422301038734517 0.0028642544838212635" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.82349000       0.16036000       2.17619000       2.13743162      -0.22264362      -0.41239242
Cr       6.20492000       3.06717000       2.43139000       0.59191448      -1.18562843       1.10286308
Cr      11.82918000       1.56462000       4.43338000      -0.00388845      -1.74719117       0.45638315
Cr      11.79265000       4.16380000       4.57765000       0.46192317       3.58271288       1.45995690
Cr       5.15787000       4.45356000       0.23691000       1.03309594      -0.33332526       0.08429857
Cr       5.11378000       1.31232000       0.15989000      -0.19562741       0.86915753      -0.22373721
O        1.28857000       1.39897000       1.04849000       0.02115527       1.11208799      -0.37081988
O       10.56869000       4.59267000       3.17480000      -1.13071313      -2.39241573       1.68850961
O       10.24222000       1.34415000       3.57566000      -1.11731387       0.21709406      -0.94304857
O        1.48712000       4.66300000       0.85527000      -0.78420400      -0.94071764      -1.04854523
O        6.86833000       4.41371000       1.35395000      -2.32437278      -1.94237711      -0.28637757
O        5.21708000       1.49005000       4.03316000       0.54122568       0.24960346      -0.60992645
O        5.32396000       4.07494000       3.93177000       0.35650823      -0.23717693      -1.48988097
O        6.65393000       1.55522000       1.34109000      -0.59592862       1.18552045       0.80428910
O        9.38857000       5.76050000       0.91608000       1.35911043       0.72408557      -0.45958859
O        2.30291000       0.33211000       3.11980000       1.52265598      -0.81888537       1.32019204
O        4.73660000       2.93898000       1.36210000      -3.03031125      -0.11552723      -0.34734074
O        7.62340000       3.05225000       3.82476000       0.37715398      -1.24273891      -1.27633633
O        2.45614000       2.89661000       3.60654000       0.84245310      -0.16448189      -1.38296177
O        9.20187000       2.99018000       0.98100000       0.64070930      -0.37871725      -0.19462345
O        7.56866000       0.05217000       3.72329000       0.10549423       0.01827641       0.41895179
O        4.32441000       5.67635000       1.17553000       0.62054439       1.01735965       1.15381921
Zn       2.61197000       2.84917000       0.85422000       0.11553038       0.35191278      -0.12955515
Zn       9.42264000       3.02683000       3.16635000      -0.29053557       0.20400940      -0.82391757
Zn       7.77768000       0.12266000       1.63303000      -0.81068357       0.82490363       1.56145493
Zn       4.15540000       5.50440000       3.44599000      -0.44332753       1.36510275      -0.05166647
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.10594899 magmom=12.0000092 free_energy=-165.11150485 stress="-0.05896128395808883 0.014459642557031126 -0.017064450401447277 0.014459642557031126 -0.04211635128985151 -0.02145936674124761 -0.017064450401447277 -0.02145936674124761 -0.015309110413652592" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.87801000       0.15231000       2.12835000       3.29798698      -0.76734583       2.53978697
Cr       6.18844000       2.96663000       2.53320000      -1.30277676      -0.92353345       0.27919764
Cr      11.78667000       1.58839000       4.41124000      -0.00534013      -0.46524899       0.77143249
Cr      11.81670000       4.22740000       4.61410000      -0.11121016       0.55910419      -0.11843371
Cr       5.18236000       4.50624000       0.25139000      -1.45735837      -2.89829563       0.02714670
Cr       5.16192000       1.32620000       0.32826000      -1.19398120       0.17373346      -1.80829138
O        1.38593000       1.40042000       0.95926000      -0.36165868       0.36968486       0.11190013
O       10.60049000       4.47210000       3.36432000      -1.89988740       1.30370993      -1.77217748
O       10.16857000       1.37912000       3.48640000       0.40541584      -0.63486424      -0.21376404
O        1.46484000       4.54837000       0.63319000       1.66562240       0.50554753       1.63642902
O        6.66474000       4.32063000       1.42670000       0.76758638       1.27334222       0.06043620
O        5.39597000       1.47742000       3.94116000       0.20910400       0.02130791      -0.92133165
O        5.34051000       4.00827000       3.76391000      -0.49844491       1.66674441       0.97657684
O        6.74044000       1.65531000       1.46765000       0.23033208      -1.78561156      -0.52384511
O        9.54271000       5.78119000       0.94784000      -3.16538930       0.93750323      -0.23487290
O        2.16824000       0.11581000       3.42050000       2.08255430      -0.36788098      -1.27403217
O        4.58834000       2.80313000       1.25112000      -0.49861518       1.86880608       1.79131394
O        7.65668000       2.95001000       3.76510000      -0.35977948      -0.06026091       0.41600228
O        2.40279000       2.89204000       3.49705000       0.14015556      -0.43418319      -0.20780088
O        9.31559000       3.00240000       1.05112000       0.25340464      -0.14753598      -0.54353723
O        7.63083000       5.78494000       3.95724000       1.58325755       0.66673932      -1.47720819
O        4.17753000       5.69629000       1.24496000       0.78376085       0.23875807       0.87578791
Zn       2.59017000       2.93442000       0.78854000       0.42126030      -0.32412185      -0.12545455
Zn       9.41615000       3.12126000       3.15907000      -0.71632723      -1.02154864      -1.04319684
Zn       7.81143000       0.11243000       1.60771000      -0.94522922      -0.50803279       0.81651707
Zn       4.07863000       5.49270000       3.30686000       0.67555715       0.75348286      -0.03858106
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.73558287 magmom=11.9998417 free_energy=-165.73678253 stress="-0.03231504244154303 0.007997071960519773 -0.0011934838551352803 0.007997071960519773 -0.019058261276308847 -0.0050094440249617705 -0.0011934838551352803 -0.0050094440249617705 -0.0029616962002794946" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.91107000       0.11735000       2.19714000      -1.30473866      -0.51551749      -1.83448117
Cr       6.10669000       2.82602000       2.64120000      -1.69003248       0.89559542      -1.18874583
Cr      11.77637000       1.58990000       4.42747000       0.52475350      -0.38095950      -0.41855300
Cr      11.82861000       4.27430000       4.63626000       0.63593502       1.83642514      -1.74277631
Cr       5.16717000       4.45088000       0.26564000      -0.38498022      -0.40743224      -1.32823802
Cr       5.13562000       1.31676000       0.41318000       0.79031910       0.59466514      -0.74753933
O        1.35570000       1.44255000       0.90023000       0.90964900      -0.35322225       0.94545678
O       10.43468000       4.61183000       3.35104000       0.26435643      -0.28552713      -0.24381057
O       10.20807000       1.29539000       3.32225000       0.66193527       1.28459340       0.72330926
O        1.56078000       4.56020000       0.70001000      -0.53002254       0.87076455       1.41855994
O        6.50799000       4.32129000       1.48072000       1.48145803      -0.05859842       0.62753991
O        5.57708000       1.47647000       3.72489000      -1.20947241      -0.51947993       0.72912514
O        5.35381000       4.19876000       3.73793000       0.67453708      -0.01729404       1.01521218
O        6.75293000       1.56207000       1.47337000      -1.43354196       0.98329911      -1.52572312
O        9.40738000       0.05156000       0.91667000       1.65473346      -0.32545335       0.94809392
O        2.29317000       5.82734000       3.54037000      -0.25269551       1.01917300      -1.75099263
O        4.39757000       2.91285000       1.36754000       1.12108327      -0.33518484       0.23213858
O        7.59465000       2.83086000       3.76233000       0.82167299       0.75984764       1.11200131
O        2.40029000       2.89135000       3.37522000      -0.88724583      -0.31850215       1.42988681
O        9.45702000       3.00194000       0.97880000      -1.40622953      -0.74042159       0.82051434
O        7.83189000       5.77686000       3.95157000      -1.39901817      -0.39343683       0.47644313
O        4.24785000       0.02193000       1.36915000       1.03831651       0.03701859      -1.92865804
Zn       2.59433000       2.98322000       0.71830000      -0.27334101      -0.72787354       0.45456555
Zn       9.36777000       3.14205000       3.10504000      -0.36322817      -1.31962495      -0.79891196
Zn       7.77317000       0.07984000       1.64447000      -1.06709125      -1.66688671       1.58117649
Zn       4.06986000       5.52432000       3.19955000       1.62288806       0.08403299       0.99440664
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.22455507 magmom=11.9999479 free_energy=-166.22965991 stress="-0.045060207066279515 0.0026297007928478195 -0.008310457247436075 0.0026297007928478195 -0.026571409217507416 -0.00830304038724368 -0.008310457247436075 -0.00830304038724368 -0.02710538850474281" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00642000       0.07798000       2.16782000      -3.02857512       1.09464386      -1.26538166
Cr       5.97011000       2.76315000       2.66442000       1.19192444       2.28858125      -0.37510793
Cr      11.81209000       1.60176000       4.43588000      -0.74674971      -1.74723248       1.72824867
Cr      11.85330000       4.34337000       4.57133000      -0.84450144       0.74800658       0.73807240
Cr       5.16015000       4.42073000       0.25370000       1.82184528       0.02208160       0.64578739
Cr       5.14546000       1.32932000       0.38850000      -0.49244431       1.00219813      -2.57101368
O        1.42407000       1.44096000       0.94201000       1.17679116       0.98173433      -0.09560505
O       10.38979000       4.71733000       3.34996000      -0.16462122      -1.19724707       0.77874192
O       10.39394000       1.43381000       3.29911000      -0.64464219       0.39008193       0.59204918
O        1.51796000       4.70377000       0.99775000       0.83836758      -2.47088173      -1.65408836
O        6.57023000       4.30026000       1.55707000      -0.14635743      -0.65842487       0.17245641
O        5.51933000       1.36620000       3.72351000      -1.16847617       0.18050319       0.13420792
O        5.41292000       4.32690000       3.90479000      -1.42667154      -1.75953431      -0.58990853
O        6.58677000       1.61726000       1.27775000       2.98637856      -0.33996902       2.00642374
O        9.57221000       0.07120000       1.03400000      -2.11880791      -0.03982117       0.14426261
O        2.36008000       0.06202000       3.39392000       1.41739676      -0.21750734       0.95250229
O        4.47393000       2.93318000       1.47355000      -1.29572267      -0.32751332      -0.58849900
O        7.56796000       2.88643000       3.90749000      -0.02347649      -0.20811207      -1.53634917
O        2.28137000       2.92215000       3.51977000       2.06810340       1.55064236      -1.02117356
O        9.36920000       2.94009000       0.95087000      -0.29315963       1.11119178       0.01939495
O        7.76949000       5.76335000       4.01882000      -0.16748485      -0.05355724      -0.99529190
O        4.41668000       0.01452000       1.23695000      -1.28770998      -0.94245935       1.60785457
Zn       2.58780000       2.99008000       0.67145000      -0.28858884      -0.03916871       0.89379100
Zn       9.30214000       3.08234000       3.02006000       0.41273886      -0.24193504      -0.46454007
Zn       7.67838000       5.83056000       1.75154000       0.93388193       0.19185066       0.32042461
Zn       4.15932000       5.56702000       3.14781000       1.29056152       0.68184806       0.42274124
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.95714921 magmom=12.0000103 free_energy=-166.97272026 stress="-0.013768565358908526 0.01358680873094413 -0.01458265459418193 0.01358680873094413 -0.0027385737770965236 -0.008937458357649754 -0.01458265459418193 -0.008937458357649754 -0.010277857725684271" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.97587000       0.09806000       2.08312000       0.58105336      -0.01598608       1.38608858
Cr       5.89366000       2.82786000       2.63872000       0.75359123      -1.51338446       0.58786324
Cr      11.82266000       1.59374000       4.52525000       0.71468800       1.03829377       0.91395332
Cr      11.82544000       4.43713000       4.51216000      -0.40513938      -0.14056252       0.68997612
Cr       5.24864000       4.40722000       0.29380000      -1.33443411      -1.45524347       1.12164453
Cr       5.16464000       1.37448000       0.23656000      -0.39554851      -0.40005210       0.85253999
O        1.56086000       1.47908000       0.97160000      -1.55404225      -1.06828352       0.26651414
O       10.36905000       4.58517000       3.48987000      -0.50461525       1.06385352      -0.95044757
O       10.48898000       1.60802000       3.39180000      -0.65943683      -1.42304521      -1.14257692
O        1.48265000       4.52096000       1.08456000      -0.87116629       0.94052044       0.20248722
O        6.59022000       4.16663000       1.58314000       0.30472475       1.10112708      -0.84328457
O        5.29562000       1.33203000       3.84106000       1.01247338       1.50440903      -0.70346086
O        5.27617000       4.09253000       3.99317000       0.26831997       0.62848467      -1.34000535
O        6.75482000       1.62904000       1.36044000      -0.91367441      -0.89007611       0.71729268
O        9.45929000       0.06350000       1.16135000      -0.25862240       0.40448511      -1.15411935
O        2.47467000       0.14912000       3.37370000      -1.17367985      -0.35300216       0.65322823
O        4.42942000       2.84595000       1.45617000      -0.00721124      -0.21308906      -0.96006831
O        7.51667000       2.93449000       3.78850000       0.47980079      -0.43154349      -0.30541827
O        2.47232000       3.16069000       3.64505000       0.74329426      -1.41806529      -0.18947368
O        9.25656000       2.99147000       0.88312000       0.35150996       0.11809698       0.84456853
O        7.63560000       5.79416000       3.94089000       0.87955243       0.35270055      -1.32502566
O        4.38568000       5.67037000       1.26637000       0.52923218       0.90184140      -0.81758079
Zn       2.57882000       2.99703000       0.65887000       0.28094981      -0.00269315       0.62485541
Zn       9.25718000       3.01547000       2.91363000       0.36274062       0.28669632      -0.55753051
Zn       7.61762000       5.74078000       1.87985000       0.56149694       1.00322307       0.24476919
Zn       4.33065000       5.63519000       3.13377000       0.25414284      -0.01870534       1.18321068
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.42265622 magmom=11.9997414 free_energy=-166.4436065 stress="-0.014058890329302702 0.001324014925982872 -0.007837814056810884 0.001324014925982872 -0.026457003347629925 0.014047284698713287 -0.007837814056810884 0.014047284698713287 -0.0543663433663805" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95594000       0.13448000       2.09751000      -1.83624251      -1.57043756       3.28892187
Cr       5.87095000       2.80738000       2.61726000       1.47041071      -1.55008223      -1.16538767
Cr      11.83691000       1.65179000       4.64953000      -0.71295901       0.43801287      -1.40107627
Cr      11.76737000       4.47253000       4.47430000       0.53641120       0.21939136       0.51115758
Cr       5.28921000       4.36909000       0.34719000      -2.24825128      -0.41097094      -2.46858147
Cr       5.16539000       1.37631000       0.14911000       1.01598115      -0.53859089       1.01284180
O        1.42858000       1.35812000       1.00347000       1.71063682       2.29883266      -1.54480731
O       10.32359000       4.62527000       3.50980000      -0.87314584      -0.26381959      -0.94474356
O       10.50309000       1.49294000       3.33314000      -0.70042731       0.35766763      -0.15246296
O        1.28463000       4.51020000       1.15527000       1.01616666      -0.19899037       0.07707219
O        6.60217000       4.15963000       1.45332000       1.32193913       0.01680716       0.54109116
O        5.27993000       1.55012000       3.85445000      -0.62739605      -1.39290567      -0.27107484
O        5.22135000       3.98590000       3.86078000       0.39911426       2.76086929      -0.11250105
O        6.71400000       1.48591000       1.52451000      -1.63575206       0.67880356      -0.82229268
O        9.36461000       0.11528000       1.09448000       0.38238461      -0.15242310      -0.05877290
O        2.34220000       0.14659000       3.46799000       1.59377337      -0.28364315      -0.20940599
O        4.44496000       2.73701000       1.32297000      -0.08490172       1.09740317       0.32618508
O        7.51469000       2.86584000       3.62657000       0.51700209       0.65338978       1.23042366
O        2.70299000       3.21144000       3.80424000      -1.10813396      -0.96966513      -0.42914059
O        9.30561000       3.07449000       0.87254000      -0.48538237      -0.90308935       0.53718560
O        7.58899000       5.78977000       3.81859000       0.55590937      -0.64235732       1.25011680
O        4.43417000       5.74749000       1.15615000      -0.44917245      -0.33991646       1.09131108
Zn       2.57450000       2.99681000       0.67850000      -0.84193601      -0.00809085       0.48200144
Zn       9.24018000       2.96310000       2.79807000       0.99385833       0.00009795       0.48051259
Zn       7.58896000       5.70884000       1.99181000       1.24642918       0.47033352      -1.44760756
Zn       4.51268000       5.70252000       3.17287000      -1.15631631       0.23337368       0.19903400
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.77119642 magmom=11.9999763 free_energy=-165.78973347 stress="-0.0018812368005313989 -0.008675215072767589 0.01064454983838446 -0.008675215072767589 -0.06283773317683904 0.013329178114792773 0.01064454983838446 0.013329178114792773 -0.06374574987806489" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87604000       0.11437000       2.26601000      -0.15054115       0.00175657      -1.78554630
Cr       5.92012000       2.72470000       2.53129000       0.46675239       2.93339836       0.91478232
Cr      10.03685000       1.73356000       0.01509000       1.07180659      -2.51173465      -0.97554653
Cr      11.72393000       4.47672000       4.44747000       0.68209326       0.88804541       1.23418337
Cr       5.22729000       4.32857000       0.27353000      -1.12426161      -0.20753843       0.84937140
Cr       5.21153000       1.33363000       0.13887000      -1.98069515      -0.13237467      -0.63966525
O        1.46242000       1.44183000       0.91433000      -0.59605956      -0.96493252       1.23509902
O       10.19520000       4.63609000       3.41040000       0.44264425      -0.49363575       0.59571967
O       10.45351000       1.44405000       3.31414000      -0.53550454       1.62142941       1.11089782
O        1.22540000       4.56967000       1.24304000       1.33066288      -1.13211825      -1.30845521
O        6.74019000       4.14784000       1.35235000      -0.86128620      -0.60072787       0.23587080
O        5.25788000       1.58705000       3.85056000       0.43631075       0.18680571       0.37812598
O        5.34441000       4.26073000       3.72638000       1.24947327      -2.83114199       0.99595042
O        6.37317000       1.36821000       1.46480000       3.33408444      -0.79422927       0.89733695
O        9.40802000       0.16995000       1.02008000      -1.23168396      -0.45356319       1.19832699
O        2.40142000       0.06265000       3.48432000       0.16718904       0.35089573      -0.50617449
O        4.49477000       2.81271000       1.24626000      -1.19726254       0.31780186       0.49821597
O        7.57746000       2.83806000       3.68442000       0.08687858      -0.19799217      -0.46813896
O        2.61809000       3.09276000       3.91762000      -0.01833273       0.97709265      -1.85320090
O        9.29368000       3.06340000       0.90143000      -1.53268540       0.00414801      -0.27221183
O        7.62537000       5.66973000       3.96708000       1.58326687       2.12333300      -2.69644893
O        4.42393000       5.83231000       1.19062000      -0.46884681      -1.70004199       0.54419701
Zn       2.53490000       2.99619000       0.71823000       0.18932805       0.94237733      -0.15588920
Zn       9.27323000       2.91329000       2.71546000       0.39175531       0.36043274       1.96251243
Zn       7.61187000       5.71310000       2.03391000       1.02574306       0.15227550      -0.93174076
Zn       4.63531000       5.79370000       3.21875000      -2.76082910       1.16023847      -1.05757181
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.4077687 magmom=12.0002292 free_energy=-165.42282551 stress="-0.004459071595011007 -0.01834733727129418 -0.0247325430577148 -0.01834733727129418 -0.011305098679417706 0.01581045553975918 -0.0247325430577148 0.01581045553975918 -0.02446023847884624" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.93885000       0.06336000       2.39994000       0.33367968       0.48995322      -3.11218568
Cr       6.02766000       2.78328000       2.45155000       0.77951662      -0.25149769       0.18292776
Cr      11.79787000       1.71517000       4.62164000       0.41576636      -0.66457603       1.28884073
Cr      11.70353000       4.52469000       4.46461000       1.01218917      -1.03143642       2.50723794
Cr       5.12636000       4.32180000       0.20551000       3.58822623       0.46798419       2.70992486
Cr       5.17936000       1.25778000       0.14045000       0.29035207       0.28370829       0.68258553
O        1.34812000       1.35883000       1.05198000      -0.13874135       0.97634645      -0.29809509
O       10.19623000       4.57374000       3.44045000      -0.12620932      -0.16129388       0.00063034
O       10.39126000       1.58588000       3.51864000       0.26089946      -2.15559054      -1.00571250
O        1.37462000       4.50303000       1.08807000      -1.24453591       0.97400471       0.10159588
O        6.72059000       3.99454000       1.30596000      -0.06168774       1.21808983      -0.06366848
O        5.31522000       1.68299000       3.90438000      -0.57341081      -0.44218351       0.07399891
O        5.62953000       4.15077000       3.73697000      -3.96641334       1.17028439      -2.74985653
O        6.50770000       1.20327000       1.47159000      -0.89793189       2.00740398       0.53417219
O        9.34812000       0.17291000       1.15389000       0.73097151      -0.52308328      -0.65161304
O        2.44618000       5.83455000       3.40015000      -0.33281866       1.11477414       0.54286353
O        4.38633000       2.98411000       1.32344000       0.63239349      -1.70020174       0.52688993
O        7.64037000       2.74284000       3.69970000      -0.31848196       0.13721347      -0.42994870
O        2.37888000       3.08614000       3.71849000       1.03788510       0.11677836      -0.72854445
O        9.05092000       3.04547000       0.80854000       1.04457120      -0.04475186       0.90538406
O        7.85144000       5.75637000       3.87287000      -1.21924534      -0.05365284       0.85242693
O        4.33945000       5.63050000       1.25296000       0.71958408       0.39569044      -0.57645881
Zn       2.49233000       3.04167000       0.75667000       0.20788128      -0.75811105       0.28946807
Zn       9.33572000       2.88035000       2.72128000      -0.57954212       0.97314651      -0.02561239
Zn       7.68988000       5.72336000       2.01349000       0.09794755      -1.13798872      -0.91477815
Zn       4.64780000       0.09128000       3.21748000      -1.69284538      -1.40101041      -0.64247282
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.82831872 magmom=11.9999486 free_energy=-164.83581566 stress="-0.027492319609560993 0.005461135742719234 -0.02335481841653397 0.005461135742719234 -0.01923481644277904 -0.010300962194641957 -0.02335481841653397 -0.010300962194641957 -0.008039259075924222" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.88463000       5.82931000       2.40355000       0.84438081       0.70531911      -0.97097248
Cr       6.17984000       2.84541000       2.39562000      -2.59853902       0.67774692       2.37457556
Cr      11.83410000       1.68558000       4.59290000      -0.42112611       0.96830402      -1.76949970
Cr      11.76134000       4.54365000       4.58189000      -1.01461162      -2.04256066      -1.26671813
Cr       5.16831000       4.34277000       0.23013000      -0.69859464      -2.49185253      -1.48519563
Cr       5.14632000       1.17863000       0.17940000      -0.25783040       2.87067252       0.76632160
O        1.11481000       1.36272000       1.24844000       2.32580193       2.01530054      -0.80349450
O       10.19092000       4.54390000       3.45930000      -0.12127014      -0.41203974      -0.19773182
O       10.35251000       1.30002000       3.59681000      -1.25156343       0.42861066      -0.09190738
O        1.27526000       4.61721000       0.89452000       2.13693543      -0.95885276       1.56099885
O        6.65197000       4.08085000       1.19484000       2.01312894       1.46164956       0.18540162
O        5.31209000       1.74156000       4.00316000      -0.57824450      -0.90459136      -0.35156329
O        5.45470000       4.19755000       3.49324000       0.61377713       1.34609160       1.60417690
O        6.58165000       1.38140000       1.56722000      -0.28338428      -2.19929444      -1.32904696
O        9.43869000       0.06058000       1.21900000      -1.56912466       0.07837102      -1.25066658
O        2.35189000       0.08436000       3.39725000       0.92723614       0.10605616       0.92377904
O        4.44033000       2.89334000       1.47373000       0.09223515      -0.65338879      -1.67494796
O        7.59546000       2.63015000       3.64436000       0.96421751       1.36394946       0.51808400
O        2.20269000       3.07095000       3.42221000       0.43849182      -0.82475436       1.45813631
O        9.03726000       3.05360000       0.79515000       1.38707415       0.40697080       0.98418881
O        7.86891000       5.84535000       3.93707000      -0.81436933      -1.47574522      -0.65823836
O        4.32999000       5.52709000       1.19320000      -0.26285723       1.96103878       0.62420215
Zn       2.45519000       3.06675000       0.81622000       0.68809450      -0.70793870       0.49734500
Zn       9.38899000       2.88573000       2.75085000       0.03370460      -0.35459138       0.46556561
Zn       7.77483000       5.67966000       1.93822000      -1.32796756      -0.07716444       0.12532388
Zn       4.56454000       0.19134000       3.17533000      -1.26559519      -1.28730679      -0.23811655
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.65315842 magmom=12.0002296 free_energy=-164.67420509 stress="-0.0095970860767662 -0.0043543940533325755 -0.007267135444896388 -0.0043543940533325755 -0.041117647427101944 -0.008475193954097175 -0.007267135444896388 -0.008475193954097175 -0.018177928670222176" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90589000       5.76663000       2.37153000       0.14508077       1.69654326      -1.53319273
Cr       6.20204000       2.93430000       2.46021000      -2.14733123       0.39649773      -0.26639253
Cr      11.85715000       1.72015000       4.50977000      -1.91542231      -3.58001889       1.50788780
Cr      11.78179000       4.45478000       4.59721000       0.34261427       0.08615711      -0.56527610
Cr       5.18867000       4.27689000       0.19726000      -0.58904442       0.08063921      -0.25582929
Cr       5.11152000       1.22029000       0.26887000       0.66660366       0.55335852      -1.06785750
O        1.15493000       1.68391000       1.21584000       0.30842985      -1.50495206       0.22475849
O       10.16439000       4.47848000       3.40489000       1.30676959       0.18055764       0.45693865
O       10.15486000       1.06351000       3.62352000       0.43602023       2.49733050      -0.13962747
O        1.45310000       4.63396000       0.98278000      -0.08585856       0.35787627       0.17531952
O        6.83567000       4.32749000       1.13188000      -1.77005680      -3.35851221       0.64148944
O        5.22797000       1.65406000       4.04498000       0.60827447       1.10636970      -0.79961951
O        5.36677000       4.42939000       3.51268000       1.25139444      -1.84740693       0.70951188
O        6.52178000       1.37249000       1.44357000       1.16256246       0.11825527       0.38747385
O        9.43005000       5.81173000       1.06773000       0.45764376       1.34728991       0.93824523
O        2.34522000       0.24667000       3.51016000       0.75116617      -1.58727271      -0.64090863
O        4.59051000       2.69879000       1.33296000      -1.48797769       2.07903792       0.33289989
O        7.62436000       2.74063000       3.67181000       0.53543820       0.40271889       0.41551772
O        2.09870000       2.91813000       3.45090000       1.67385254       2.14773040      -1.89323611
O        9.33937000       3.06597000       0.92367000      -1.15045616       0.31877209      -0.08128426
O        7.65773000       5.69514000       3.93268000      -0.22767072       0.86141679      -1.70900755
O        4.31783000       5.77134000       1.17438000      -0.31924592      -1.31825951       0.59032098
Zn       2.46227000       3.04894000       0.89547000       1.67652451      -0.74743608      -0.02810444
Zn       9.43967000       2.87253000       2.80653000      -0.41885569      -1.66183999       0.91816432
Zn       7.78971000       5.62842000       1.87456000      -0.35974062       2.02789345       1.51358542
Zn       4.41365000       0.22869000       3.11522000      -0.85071479      -0.65274626       0.16822292
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.95701878 magmom=12.000009 free_energy=-165.95742195 stress="-0.02140335102560498 -0.0012510853697260493 -0.009179009716579681 -0.0012510853697260493 -0.023784661588041572 2.7946275971523655e-05 -0.009179009716579681 2.7946275971523655e-05 -0.02261747364151776" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95396000       5.79166000       2.30342000       0.94285863       2.20535706      -1.13046095
Cr       6.10167000       3.05110000       2.53551000      -1.57756023      -4.02187805       0.45087752
Cr      11.79902000       1.64654000       4.48107000       0.18598527      -0.15461323       0.09815610
Cr      11.79381000       4.37644000       4.53716000       1.85404531       1.38687472       1.01206488
Cr       5.17738000       4.25171000       0.13404000       0.58166511       2.83284149       0.70964703
Cr       5.10575000       1.26773000       0.29761000       0.43225763       0.04676065      -0.92362622
O        1.20835000       1.64712000       1.12446000       0.36883518      -1.30953307       0.80781324
O       10.36224000       4.48267000       3.41791000      -1.18890415       0.03692838      -0.17489467
O       10.12776000       1.27578000       3.64034000       1.42192604      -1.28126753      -0.06375708
O        1.62953000       4.69599000       1.12868000      -0.91520781      -0.34042294      -1.23091086
O        6.70872000       4.02541000       1.25791000       1.73059322       2.53558210      -1.13289926
O        5.28634000       1.73673000       3.91669000      -0.05623218      -0.67842882      -0.83611206
O        5.49123000       4.29262000       3.67209000      -2.34687601       0.35713545      -0.21365962
O        6.59602000       1.38676000       1.36380000      -0.03457404       0.25095501       0.44194859
O        9.50841000       0.04637000       1.04379000      -1.35049052      -0.39340070       0.59055492
O        2.38257000       0.15428000       3.50971000      -0.39698721      -0.94313535      -0.49880266
O        4.54085000       2.85971000       1.26446000      -0.94064940       0.25387825       1.08222642
O        7.64498000       2.92447000       3.70676000       0.29091844      -1.19495377      -1.00820681
O        2.27148000       3.00086000       3.38091000       0.37331461      -0.86889676       0.86230720
O        9.42900000       3.10274000       0.97360000      -0.78437976       0.02782899      -0.12715722
O        7.43680000       5.69842000       3.72661000       0.90613431       0.30835429       1.39355087
O        4.29718000       5.78196000       1.19491000       0.39395645      -0.58039199      -0.22474414
Zn       2.54974000       3.00180000       0.96170000       0.29306756      -0.29842303       0.42068185
Zn       9.47402000       2.79161000       2.89700000      -0.73846026       1.13230602      -0.35693125
Zn       7.76414000       5.66176000       1.87224000      -0.25893757       0.57200580      -0.90423476
Zn       4.25307000       0.22377000       3.07802000       0.81370137       0.11853704       0.95656892
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.2666791 magmom=11.999897 free_energy=-166.27003175 stress="-0.032926698345940565 -0.0008448248104657402 -0.014049121300222634 -0.0008448248104657402 -0.020046747869758956 -0.0037142861109960346 -0.014049121300222634 -0.0037142861109960346 -0.011009205521419128" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87901000       0.05373000       2.19252000      -0.76793031      -1.67269334       0.76185070
Cr       5.95504000       2.98910000       2.60567000       0.24384497       0.04824372      -1.86437860
Cr      11.77975000       1.60049000       4.50448000       2.20491951       0.84350292       1.88767348
Cr       1.72323000       4.34862000       4.50245000      -0.29240867       0.92131713       1.36660106
Cr       5.19312000       4.34500000       0.11207000       0.06327744      -0.13105239       0.50275263
Cr       5.14520000       1.27138000       0.25535000      -0.64639236       2.20530825       1.17392150
O        1.28357000       1.35010000       1.09542000       1.77048913       2.94832990      -0.62317183
O       10.41238000       4.54500000       3.42610000      -0.69286399      -0.92316892      -0.18612767
O       10.35959000       1.27733000       3.61421000      -2.26595511      -0.64105075      -1.65085047
O        1.57565000       4.69946000       1.06096000      -0.32197352      -2.26512326      -0.95387513
O        6.71919000       4.07971000       1.25074000      -0.22969802       1.11799230       0.50953918
O        5.34864000       1.67284000       3.71749000      -0.56737438      -1.48087333       0.96458932
O        5.25774000       4.20608000       3.77702000       0.31332865       0.89437501      -0.09666664
O        6.56693000       1.47883000       1.33976000      -0.03104697      -0.01496292       0.01377049
O        9.44251000       0.05207000       1.11099000      -0.02294023      -0.17237112      -0.49651619
O        2.32469000       5.83405000       3.45129000       1.27608547       1.26688009      -0.15911963
O        4.42386000       3.03496000       1.41296000       1.10524450      -1.13718934      -0.94619054
O        7.61970000       2.92785000       3.58900000      -0.30765885      -0.45483113       0.76145138
O        2.48479000       2.98699000       3.52295000      -0.31143772      -1.02685774       0.47430466
O        9.34046000       3.07684000       0.96064000       0.38615489      -0.93704687      -0.03063994
O        7.40413000       0.04053000       3.77703000       1.57434425      -2.13563630      -1.50132191
O        4.37839000       5.69211000       1.14776000      -0.21854501       1.44952921       0.70746646
Zn       2.63425000       2.95047000       1.02678000      -2.04641197       0.24662724       0.15889462
Zn       9.46444000       2.77004000       2.95581000      -0.58648201       1.71274034      -0.63687632
Zn       7.71923000       5.72474000       1.84433000      -0.78496599      -0.02835611      -0.36996699
Zn       4.16519000       0.21590000       3.09121000       1.15639633      -0.63363258       0.23288638
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.31520212 magmom=12.0000792 free_energy=-166.31943989 stress="-0.043455152269813974 -0.004521168150851599 -0.02637045584206792 -0.004521168150851599 -0.019664296995089446 -0.00920659966479521 -0.02637045584206792 -0.00920659966479521 -0.011713537974751605" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92736000       0.06360000       2.12179000      -0.63937494      -0.81275680       0.99903413
Cr       5.84102000       2.92390000       2.61896000       1.08221515       0.35305325       0.66839571
Cr      11.84705000       1.60305000       4.60510000      -0.29946276      -3.32365166      -1.09781646
Cr       1.78039000       4.32392000       4.52540000      -3.26131022       0.80018544      -0.48656684
Cr       5.20609000       4.42145000       0.13190000      -0.52961765      -0.34988170      -0.47541500
Cr       5.16811000       1.34474000       0.21809000      -0.65921769       0.86100169      -0.91800944
O        1.57439000       1.44877000       0.99390000      -1.58366384      -2.41509264       0.78869714
O       10.38902000       4.49630000       3.38576000       0.68646434      -0.65331435      -0.54504102
O       10.36133000       1.17936000       3.42162000       0.10799424       1.43403080       0.31353700
O        1.41769000       4.44078000       0.88682000       1.78008393       1.00939191       2.41372960
O        6.64190000       4.35629000       1.23407000      -0.67264081      -1.83844639       0.68067127
O        5.35350000       1.43951000       3.74208000       0.50014211       1.64181414      -0.33183096
O        5.10009000       4.24779000       3.80751000       1.85773222      -0.38528556      -0.51023006
O        6.49825000       1.56738000       1.32637000       1.83084252       0.14904489       0.82609377
O        9.44555000       0.02037000       1.09631000       0.26621232       0.23042653      -0.59249888
O        2.35980000       0.02224000       3.40282000      -0.03694394      -0.17360367       0.35954217
O        4.49983000       2.96780000       1.37835000      -1.83212510      -0.27252914      -1.68444089
O        7.51129000       2.85445000       3.59391000       0.35993609       0.44588775       0.86518824
O        2.58782000       2.84286000       3.78150000       0.43340764       0.83850918      -2.52924408
O        9.35239000       2.90959000       0.89095000      -0.79459626       1.49248819       1.27738087
O        7.62132000       0.00633000       3.76779000       0.25131400      -0.68551551      -0.32077598
O        4.45652000       5.80843000       1.14894000      -0.92639748       0.04922409       0.49580715
Zn       2.62434000       2.91809000       1.08513000       0.54574553       1.34479729       0.03246439
Zn       9.42314000       2.84134000       2.97342000      -0.28210123       0.39180419      -0.30252966
Zn       7.64415000       5.79107000       1.79857000       0.64140491       1.14299749       0.22296376
Zn       4.16031000       0.17518000       3.11910000       1.17395693      -1.27457941      -0.14910592
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-167.03667039 magmom=11.9997235 free_energy=-167.03678299 stress="-0.025438323191639974 -0.003114311858769073 -0.01067529181736516 -0.003114311858769073 -0.021270638828185803 0.011745681066425408 -0.01067529181736516 0.011745681066425408 -0.023301692294922294" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93172000       5.83798000       2.11878000      -0.36626279       0.23470273       2.10929204
Cr       5.79925000       2.91206000       2.64631000       1.38068615      -0.80312581      -2.43145661
Cr      10.13621000       1.49582000       0.01322000      -0.54498133       1.37277718      -2.00375515
Cr      11.84956000       4.29000000       4.51052000       1.17418218      -0.73635050      -0.16201028
Cr       5.17366000       4.47856000       0.12177000      -0.39392547      -0.41309204      -0.54519305
Cr       5.18754000       1.41891000       0.13484000       1.83051808      -1.23481235       1.89859958
O        1.57218000       1.22234000       0.94180000       0.46270813       1.09333416      -0.42441471
O       10.55070000       4.37173000       3.31890000      -1.52015316       0.65013379       0.12842329
O       10.43008000       1.34323000       3.28971000       0.36580144      -0.41391558       0.44369780
O        1.43181000       4.41116000       1.09804000       0.33219289      -0.15621535      -0.57944889
O        6.42075000       4.30722000       1.37107000       1.45667903       0.20681627       1.10527762
O        5.43201000       1.51056000       3.77627000      -1.74716125      -0.67226672      -1.40568477
O        5.30248000       4.21942000       3.72953000      -0.93762860       2.14736564       0.85732912
O        6.63695000       1.69535000       1.39285000      -0.40133501      -0.58990815      -0.81422779
O        9.52958000       5.84241000       0.98508000      -2.15395106      -1.10497807       1.10765081
O        2.34209000       0.03670000       3.42407000       1.07083512      -0.46192200       0.21551453
O        4.43927000       2.83442000       1.13828000       0.14103018       1.07067949       1.95749780
O        7.46236000       2.88879000       3.70647000       1.55341385       0.83476779      -1.17618252
O        2.61934000       2.87464000       3.67959000      -0.30635300       0.81552698      -0.16809811
O        9.29924000       2.86991000       0.93900000       0.23983005      -0.30221155      -0.00468247
O        7.83922000       5.73941000       3.77015000      -0.95716924       0.43658047       0.04017876
O        4.39763000       0.08990000       1.17088000       0.20297583      -0.33501817      -0.47187721
Zn       2.60905000       2.94450000       1.13718000      -1.39310804      -0.41105964       0.53508849
Zn       9.36526000       2.93587000       2.97674000      -0.57186304      -0.58230955      -0.43179595
Zn       7.58599000       0.05406000       1.76051000       0.58257064      -0.29034308       0.13614273
Zn       4.23130000       0.06775000       3.14673000       0.50046841      -0.35515593       0.08413493
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.09081092 magmom=11.9995794 free_energy=-166.10021886 stress="-0.02052309030922042 0.012188129758284389 5.762311021234445e-05 0.012188129758284389 -0.037496431635610096 0.0033588573819738517 5.762311021234445e-05 0.0033588573819738517 -0.021483958755316772" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90798000       5.80128000       2.23313000      -0.49009876       0.35926012      -0.33400203
Cr       5.84967000       2.88108000       2.55396000       0.96112314       0.68163186       0.12063299
Cr       1.75584000       1.44485000       4.61925000      -0.29102238       0.25856070       0.32520818
Cr      11.79174000       4.17706000       4.49861000       1.45938863       2.33305572       1.22306118
Cr       5.12023000       4.56577000       0.11355000       1.15627055      -2.24171346       0.81769180
Cr       5.28518000       1.41359000       0.10695000      -1.12386576       1.14715768       0.72099200
O        1.55219000       1.04479000       0.85132000       0.61380674       1.97340583       0.33572062
O       10.49904000       4.38360000       3.31465000      -1.57129374       0.51921079       0.74258367
O       10.63001000       1.45271000       3.27331000      -1.36441206      -0.46400885      -0.51910506
O        1.50320000       4.41062000       1.20849000      -1.37984342       0.31474036      -1.67529094
O        6.40532000       4.26145000       1.57875000       0.84411529       2.35790230      -1.82366166
O        5.31808000       1.54586000       3.63240000       0.71546007      -0.11677446       0.43283939
O        5.42490000       4.43951000       3.77479000      -0.70958008      -2.12498238       0.02712297
O        6.71657000       1.73877000       1.32485000      -0.51023954      -0.18921689      -0.62821735
O        9.33106000       5.68940000       1.00812000       0.93626114       0.79800739       0.50829936
O        2.39833000       5.77859000       3.48193000       0.32553455      -0.10596510      -0.53677919
O        4.45233000       2.84336000       1.20209000      -0.46188177       0.36140285       0.14628448
O        7.61180000       3.06883000       3.67102000      -1.78493411      -1.37920942       0.41952178
O        2.53134000       3.01703000       3.55286000       0.77307130      -1.58460551       0.15735693
O        9.30474000       2.86078000       0.94123000       0.36444777      -1.37738584      -0.10846157
O        7.86300000       5.74674000       3.83977000       0.00172270       1.07750090      -0.58897912
O        4.35036000       0.07512000       1.08597000       0.50252987       0.89143194       0.74415680
Zn       2.54581000       2.96405000       1.21612000       0.55543448      -1.87655767       0.57694976
Zn       9.27626000       3.00590000       2.95898000       1.12241487      -0.88014232      -1.07544928
Zn       7.54936000       0.16001000       1.72997000       0.88450054      -1.98131725       0.61322614
Zn       4.35117000       5.77712000       3.17597000      -1.52891004       1.24861069      -0.62170187
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.38263918 magmom=11.9999918 free_energy=-166.38344434 stress="-0.02230902730446334 0.015410243552094655 -0.028576220365229787 0.015410243552094655 -0.0282313572628559 -0.02012928014384368 -0.028576220365229787 -0.02012928014384368 -0.012827737999158801" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00928000       5.79861000       2.33260000      -0.63052542      -1.54785058      -2.74571507
Cr       5.98729000       2.88411000       2.43175000      -0.47853199       1.76959616       1.67811264
Cr       1.76136000       1.42067000       4.55494000       1.81807970      -1.50981919       0.74091295
Cr      11.82520000       4.12553000       4.55527000      -0.45813825       2.38537605      -1.38134405
Cr       5.14329000       4.60737000       0.18712000       0.64191892      -2.15052825      -0.87928285
Cr       5.30956000       1.44288000       0.09629000      -3.93675636       1.99274201       0.69823282
O        1.61771000       1.26183000       0.80879000      -0.85357791      -0.66116918       0.69644885
O       10.21509000       4.55196000       3.51871000       0.99497884      -0.25120270       0.06253343
O       10.62449000       1.43510000       3.23077000      -1.57970878       0.62245939       0.02696105
O        1.29100000       4.43829000       0.97217000       1.68809994       0.02779026       2.17495411
O        6.50308000       4.53451000       1.43641000      -0.17336470      -1.75070795       0.55803337
O        5.34024000       1.59684000       3.52785000       1.05629178      -0.58896026       0.21491120
O        5.43513000       4.27858000       3.88305000      -1.14697621      -0.17140585      -1.21691720
O        6.70780000       1.77245000       1.14505000       1.57000256       0.13798536       0.55753367
O        9.33992000       5.66553000       1.12452000       0.95132166       1.14837828      -0.24002591
O        2.43649000       5.63045000       3.45378000      -0.34074626       0.74191292      -0.39419232
O        4.47332000       2.94769000       1.33777000      -0.71117438       0.40324584      -1.15373415
O        7.46864000       3.02882000       3.68344000       1.54749134      -0.61777368      -0.47351409
O        2.50509000       2.93108000       3.52292000      -0.38436524      -0.62759191      -0.37027740
O        9.40545000       2.69440000       0.88337000      -1.14758380       0.22316423       1.51474801
O        7.80541000       0.10317000       3.83456000       0.10677120      -1.40955392      -1.36642791
O        4.40306000       0.13039000       1.10350000      -0.26582681       1.36048749       0.69922271
Zn       2.48324000       2.89126000       1.33564000       0.44371711       0.16804267       0.43440018
Zn       9.22119000       3.03086000       2.88421000       0.74698038      -0.42685119      -0.37821489
Zn       7.54577000       0.18155000       1.72958000       1.52489647      -0.32232496       0.65381790
Zn       4.42035000       5.68666000       3.17302000      -0.98327380       1.05455897      -0.11117705
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.769719 magmom=12.0000257 free_energy=-165.77620831 stress="-0.022699173023658693 -0.0039131548785610645 -0.03804194830877412 -0.0039131548785610645 -0.00041817087535921186 0.018982414575999786 -0.03804194830877412 0.018982414575999786 -0.007694722716553074" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92588000       5.75786000       2.31227000       0.33982289       0.87713825       0.79399414
Cr       6.08896000       2.96461000       2.38363000      -0.98306957       0.29813647       0.60551664
Cr       1.83598000       1.33013000       4.51624000      -2.23937413       0.59679028       0.12534496
Cr      11.82352000       4.17095000       4.55688000      -0.75025819      -0.91677129      -0.61632866
Cr       5.17402000       4.59681000       0.25341000      -1.89189050       0.34805204      -2.89072886
Cr       5.15389000       1.54031000       0.08678000       0.59854157       0.33520836       0.76755044
O        1.48886000       1.34682000       0.88592000       1.18862378      -1.47824278       0.70981948
O       10.17084000       4.67914000       3.74175000       0.57461845      -1.11775157      -1.35906857
O       10.36928000       1.42182000       3.22386000       1.03823634      -0.49862023       0.69308437
O        1.28129000       4.49869000       1.05784000       1.60881772      -1.19811082       0.76626231
O        6.60206000       4.49303000       1.29573000       0.96533930      -0.97529656       1.22270767
O        5.57003000       1.56142000       3.49466000      -1.43741662      -1.16258646      -0.23826446
O        5.32580000       4.00611000       3.81023000       0.09256889       2.31081139      -0.39528677
O        6.85759000       1.85246000       1.06465000      -1.16030566      -0.74309484       0.29968791
O        9.54464000       0.00804000       1.15682000      -3.00889979      -0.90008316      -1.60260351
O        2.37034000       5.58504000       3.34933000       1.18429653       0.86867407       0.81998001
O        4.45100000       3.11794000       1.30339000      -0.03823865      -0.96094350      -0.03651488
O        7.51917000       2.94198000       3.63094000       1.31569550       1.76355943      -0.05498341
O        2.41705000       2.74649000       3.48371000       0.01069070       1.82841652      -0.12687974
O        9.37922000       2.64365000       0.94108000       0.29018314       1.14911445      -1.28051530
O        7.67177000       0.18354000       3.68859000      -0.41766832      -1.16350685       1.18658612
O        4.43646000       0.25766000       1.20880000      -0.03085079      -0.98355711      -0.31148728
Zn       2.45858000       2.81069000       1.48446000       0.73092004       1.24696390       0.23181171
Zn       9.21410000       3.02916000       2.79186000       1.28423341      -0.26973232       0.81114467
Zn       7.61272000       0.18198000       1.76074000       1.01467089       0.61594526      -0.37705573
Zn       4.44046000       5.65711000       3.15583000      -0.27928696       0.12948707       0.25622672
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.84850012 magmom=11.9999549 free_energy=-165.85586048 stress="0.002044466781923473 0.0036782418326996975 0.013838887137754444 0.0036782418326996975 -0.039478850433116996 0.02014934818726822 0.013838887137754444 0.02014934818726822 -0.035289024184967065" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.86814000       5.78349000       2.33117000       1.83532365      -0.28627643      -2.05310086
Cr       6.12002000       3.03357000       2.36349000      -0.76671589      -0.70618371       0.92984933
Cr       1.80462000       1.29013000       4.46242000      -0.84664077       1.48974015       1.12477143
Cr      11.77853000       4.16581000       4.51189000       1.77654219       2.29053844       0.27371581
Cr       5.12617000       4.60549000       0.18057000       0.32064348      -1.29753266      -1.18208197
Cr       5.03645000       1.61446000       0.11702000       1.75298056      -1.00634151       0.48266687
O        1.47500000       1.14611000       1.02626000       0.69302548       0.82775229       0.08314331
O       10.28344000       4.55195000       3.65468000      -1.36090906      -0.91141718      -1.16692743
O       10.29265000       1.28396000       3.32660000      -0.27455415       1.31815374       0.37977139
O        1.49968000       4.39400000       1.32809000      -1.82623277       0.03708493      -1.45372265
O        6.74124000       4.31160000       1.30910000      -0.43702584       2.10545225      -0.61555112
O        5.57129000       1.41351000       3.46847000      -0.84168442       1.44290823      -0.36421211
O        5.27226000       4.15222000       3.67079000       1.66682734      -1.13843033       1.06517815
O        6.79511000       1.81610000       1.08800000      -0.76028429      -1.02949461       0.29402097
O        9.39602000       0.02509000       0.99649000       0.71764713      -1.61772273       0.88413850
O        2.43588000       5.68838000       3.38484000       0.04669588      -0.10566804       0.42742667
O        4.44892000       3.12334000       1.25026000      -0.36074963      -0.97030242       0.17826569
O        7.64140000       3.13604000       3.59380000      -1.40385833      -0.58582260       0.45828306
O        2.30162000       2.84235000       3.53213000       1.60112184      -0.01915545      -0.72098503
O        9.41550000       2.84732000       0.78701000      -0.80144067      -1.79804680       2.50964037
O        7.48284000       0.03587000       3.79762000       1.25978910       0.83740832      -1.07443791
O        4.47394000       0.19765000       1.18497000      -0.71991389       0.31131198       0.57757424
Zn       2.47720000       2.79166000       1.62367000       0.17607383      -0.33110690      -0.80108383
Zn       9.28703000       3.01203000       2.73819000       1.16778860      -0.57449446       0.22259954
Zn       7.70976000       0.21157000       1.78105000      -1.19696000      -0.10316202       0.14083469
Zn       4.44778000       5.65109000       3.14826000      -1.41748937       1.82080752      -0.59977712
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.42527627 magmom=11.9999817 free_energy=-166.43634866 stress="-0.009363951605103836 0.011541125890831625 0.008208454435836942 0.011541125890831625 -0.029074727733038708 -0.02240714642439002 0.008208454435836942 -0.02240714642439002 -0.04455930219126064" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92257000       5.80261000       2.26655000       0.44987300      -0.61080037      -0.21606144
Cr       6.11940000       3.04285000       2.36681000      -1.04652172      -0.07856782      -1.09484355
Cr       1.71759000       1.35172000       4.46960000      -0.47659355       1.38692968       2.40463643
Cr      11.81008000       4.24170000       4.50746000       0.35178762      -1.05511357       0.73658006
Cr       5.08769000       4.57249000       0.07762000       2.15428059       1.17681977       1.04099410
Cr       5.00643000       1.61702000       0.14999000       0.47723264      -2.52348927      -1.84783830
O        1.52393000       1.11270000       1.12333000      -0.18486382       1.49761295      -0.82858161
O       10.30416000       4.33027000       3.38385000       1.53177244       2.45989280       1.80649585
O       10.25988000       1.26810000       3.48013000       0.12150272      -0.19523278      -0.72402213
O        1.33067000       4.33056000       1.29184000       0.41428247      -0.49248577      -1.39878198
O        6.69351000       4.43109000       1.24055000      -0.86949424      -0.74901160       0.50225798
O        5.42498000       1.57391000       3.47215000       0.21981762       0.14354137       1.01587817
O        5.47063000       4.19917000       3.70141000      -3.04136895       0.82488862      -0.77568905
O        6.55041000       1.62406000       1.20603000       1.07869670       0.59784482       0.03263533
O        9.41558000       5.64786000       0.96316000      -0.08112542       1.58418879       1.17834881
O        2.48593000       5.81135000       3.50531000      -0.51405390      -1.07513658      -1.05091558
O        4.39737000       2.94240000       1.24939000      -0.19648425       1.56228672       0.69706057
O        7.49202000       3.18584000       3.62481000       2.59419543      -2.31890844      -0.51736573
O        2.44044000       2.86510000       3.58751000       0.79034497      -0.27662095       0.12724682
O        9.37496000       2.78477000       0.89534000      -0.27282484      -0.97996157      -1.28663969
O        7.56794000       0.07913000       3.76176000       0.14614441       0.59478414      -0.17429623
O        4.43202000       0.09615000       1.13077000      -1.13448006       0.34942485       0.71084377
Zn       2.50456000       2.76885000       1.70965000      -0.37117607       0.10449417      -1.06629859
Zn       9.41956000       2.95928000       2.70356000      -1.55432059      -1.86057218       1.13133002
Zn       7.73911000       0.23674000       1.80592000      -0.68006857      -0.76499706      -0.13638455
Zn       4.40299000       5.72361000       3.12086000       0.09344541       0.69818930      -0.26658948
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.31438631 magmom=11.9999589 free_energy=-166.31946572 stress="-0.027830435010177377 0.007945770319406723 -0.034776563080903496 0.007945770319406723 -0.00995687860058431 -0.003909961834839427 -0.034776563080903496 -0.003909961834839427 -0.039969827251644795" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88425000       5.78007000       2.17520000       0.78538727       0.11772551       0.84058896
Cr       6.06391000       3.02395000       2.34136000      -1.05338648      -0.24848488       1.53637458
Cr      11.78104000       1.48989000       4.55975000       2.56539654      -3.50420224      -0.71927669
Cr      11.86207000       4.27594000       4.54215000      -0.58252527      -0.83072181      -0.70826166
Cr       5.13537000       4.58150000       0.03311000      -1.16694341      -1.03668446      -0.57871444
Cr       4.99700000       1.49086000       0.09772000       0.10915069       0.72716371      -1.15101669
O        1.46823000       1.30002000       1.09143000      -0.49952937      -0.47359724      -0.09352446
O       10.51934000       4.44498000       3.40046000      -2.13633675      -1.35693655      -0.86268615
O       10.31619000       1.22139000       3.52191000       0.04744517       0.10090168      -1.32879274
O        1.22652000       4.26552000       1.00886000       3.55167548       0.14592891       3.06230473
O        6.44926000       4.44281000       1.22266000       2.38975984       0.54663760       0.93514268
O        5.33753000       1.79736000       3.67968000      -0.35897830      -1.18134349      -0.24969487
O        5.34983000       4.35266000       3.66737000       0.79082363      -0.12891329      -0.62459007
O        6.42709000       1.56043000       1.32472000       1.15145750       0.26461570       0.21113593
O        9.48219000       5.68849000       1.13673000      -1.46901887       0.72553349      -0.93051324
O        2.40253000       5.74204000       3.46934000       0.61838041       0.55598551      -0.22432394
O        4.39231000       2.97028000       1.32447000       0.30409491       0.41036762      -1.04233795
O        7.65790000       2.89420000       3.55391000      -0.51586627       1.37290130       0.00005770
O        2.67285000       2.75294000       3.72488000      -1.28015490       0.76051634      -1.19070762
O        9.23908000       2.63148000       0.86860000      -1.34733987       3.15430348       1.36186389
O        7.70698000       0.25139000       3.71202000      -0.85285073      -1.27422720       1.18733481
O        4.24540000       0.02185000       1.06644000      -0.03649329       0.13064558       0.13916918
Zn       2.51150000       2.75058000       1.73801000       0.19413926       0.68014640      -0.26785584
Zn       9.50283000       2.83804000       2.73420000      -0.53964736       0.25183687       1.51445411
Zn       7.72096000       0.22571000       1.81762000      -0.45589101      -0.63163198      -0.67020979
Zn       4.34967000       0.00201000       3.08251000      -0.21274883       0.72153343      -0.14592041
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.77318586 magmom=11.999741 free_energy=-166.77975802 stress="-0.0040841523868527544 -0.007988376895431977 -0.012337548646871381 -0.007988376895431977 -0.014072021977665848 0.01314488985582881 -0.012337548646871381 0.01314488985582881 -0.014157986663588695" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01140000       5.74050000       2.13456000      -1.30930925      -0.61236646       0.29176496
Cr       5.97929000       3.01499000       2.40329000       0.60754560      -0.03417327      -0.11054937
Cr      11.78634000       1.50522000       4.59672000      -1.01805342      -1.46639837      -0.14890155
Cr       1.74262000       4.23376000       4.56877000      -0.93616712       0.70669510       0.86236691
Cr       6.89806000       4.57551000       4.63603000      -1.42906000      -2.77619322       1.71788896
Cr       4.99236000       1.40532000       0.02199000       0.68504800       2.95242854       1.43626637
O        1.30484000       1.35877000       1.06194000       1.96696545       0.13672838       1.31707741
O       10.47815000       4.39793000       3.38439000       0.11511939      -0.26010018      -0.18360396
O       10.47865000       1.16564000       3.40968000      -0.90049092       0.57375513       0.07915489
O        1.56723000       4.29862000       1.08979000      -1.07327778       0.78983986      -0.34015906
O        6.49613000       4.41133000       1.31684000       0.82396817       0.49542181      -0.23058361
O        5.23980000       1.78793000       3.82562000      -0.59837799      -0.34679873      -1.49129367
O        5.38671000       4.43834000       3.56821000       0.41659290      -0.16133805       0.31234271
O        6.43798000       1.58468000       1.37273000      -0.10725080      -0.31313277      -0.17170941
O        9.43381000       0.03327000       1.15876000       0.77230280      -0.96244565      -0.99471082
O        2.40836000       5.72111000       3.41202000       1.35509180       0.51644766       0.81145163
O        4.47210000       3.07035000       1.23084000      -1.05946839      -0.70762753      -0.54006004
O        7.67179000       2.82106000       3.49943000      -1.09708766       0.97606881       0.56306844
O        2.59342000       2.75971000       3.72744000      -0.27072306       0.82618710      -1.10803718
O        9.02690000       2.92838000       0.88242000       1.93508228      -0.37042813      -0.30670583
O        7.68419000       0.11986000       3.86425000       1.37682848       0.14275091      -2.11973192
O        4.13383000       0.04543000       0.96838000       0.29165197      -0.17725790       1.19548423
Zn       2.52372000       2.76666000       1.73476000       0.86603380       0.10303660      -0.56746286
Zn       9.54145000       2.73920000       2.83157000      -1.13204045       0.70376223       0.00105172
Zn       7.67365000       0.18445000       1.79870000      -0.52332502      -0.61207385       0.00051876
Zn       4.29950000       0.14812000       3.04431000       0.24240121      -0.12278802      -0.27492770
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.24658904 magmom=12.0001352 free_energy=-166.24713259 stress="-0.0035639330432551525 -0.003869105065897614 0.004498821039094269 -0.003869105065897614 -0.029457844907531935 -0.010449575379298906 0.004498821039094269 -0.010449575379298906 -0.03296262555849174" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.04828000       5.65173000       2.13842000      -1.18107864       1.66747950       2.07290782
Cr       5.92681000       3.01834000       2.46725000      -0.29723503      -0.07098384      -2.35757745
Cr      11.77683000       1.47915000       4.63812000       1.34365054      -0.14033326      -1.73795811
Cr      11.90573000       4.22918000       4.62407000       0.45940468       3.07746668      -1.51178347
Cr       5.06450000       4.46376000       0.02090000       1.74561158       1.52468973       0.71165224
Cr       5.01626000       1.44616000       0.01913000       0.62318629      -0.35101305       0.86247116
O        1.38625000       1.38556000       1.14984000       0.42547402       0.36058179      -0.17789862
O       10.44702000       4.33507000       3.32603000       0.55726570       1.01187758       0.11979074
O       10.54170000       1.17950000       3.33902000      -1.25410409       0.24905153       0.81434568
O        1.75898000       4.49212000       1.11057000      -0.42061219      -1.83522853      -2.28214988
O        6.63514000       4.38002000       1.31643000      -0.98005507      -0.96423620      -0.56242832
O        5.13523000       1.71655000       3.71594000       1.30993867       1.10383300      -0.21095680
O        5.49536000       4.46630000       3.51007000      -1.95313673       0.66245757       0.09154040
O        6.39391000       1.60282000       1.33335000       0.94634747      -0.58341388      -0.42811149
O        9.52787000       0.01369000       1.02125000      -1.06122975      -1.15903413       1.19648605
O        2.50561000       5.79029000       3.49076000      -1.20551536      -0.30408338       0.27302214
O        4.44255000       3.03574000       1.09578000      -1.07194011      -0.49334762       1.32981484
O        7.45326000       2.94735000       3.56466000       2.09013494      -0.80127427       0.10820937
O        2.39763000       2.90742000       3.57632000       1.12398692      -1.15767202       0.81737807
O        9.18463000       3.09589000       0.84793000      -0.37630921      -2.52304946       2.16173325
O        7.78080000       5.83244000       3.75573000      -0.86364274       0.82736558       0.18633238
O        4.21004000       0.06742000       0.99640000       0.46995553       0.30338369       0.30496389
Zn       2.57230000       2.79495000       1.69628000       0.24686534       0.16143052      -0.81451719
Zn       9.52504000       2.68750000       2.93228000      -1.40466024       1.11590545      -0.32760195
Zn       7.60444000       0.11144000       1.77593000       0.43207093      -0.19043066       0.00522151
Zn       4.27290000       0.28111000       2.99427000       0.29562654      -1.49142231      -0.64488627
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.49558575 magmom=11.9995952 free_energy=-166.49833265 stress="-0.015510596982492183 -0.008282239172466647 0.002032624804107989 -0.008282239172466647 -0.022598208112612102 0.013549244738798276 0.002032624804107989 0.013549244738798276 -0.029565570540124066" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01363000       5.61636000       2.20965000       0.25582080       3.06988818      -2.05462456
Cr       5.88422000       3.02941000       2.42602000       0.84162677       1.40059154      -0.00384271
Cr      11.84445000       1.48744000       4.63786000       0.58644595      -0.14528334       1.22105117
Cr       1.75213000       4.35190000       4.62201000       1.39307046      -1.98752410       0.36591905
Cr       5.06622000       4.43853000       0.14075000      -0.22933783       1.32493888      -2.31955953
Cr       5.08393000       1.44876000       0.03431000       0.88352133       0.04629259      -1.60618761
O        1.51032000       1.36760000       1.14901000      -0.69202815      -0.97129549      -0.50230972
O       10.55422000       4.45521000       3.32110000      -1.94911074      -2.44591133       1.31188529
O       10.42044000       1.18721000       3.47378000      -0.16504776      -0.22604982       0.17086681
O        1.77598000       4.54862000       0.83760000      -1.10180147      -0.64313686       1.41789480
O        6.55705000       4.17562000       1.10806000       1.42092133       1.17315789       0.44320033
O        5.29688000       1.82854000       3.57590000      -0.84608319      -2.07686766       1.35742180
O        5.32502000       4.54094000       3.47838000       0.82104268      -0.91236927      -0.39779618
O        6.46515000       1.60641000       1.22096000       1.26489864      -0.37914276       0.83537519
O        9.49151000       5.65321000       1.07117000      -0.99206907       1.14415662       0.96587370
O        2.36475000       5.84636000       3.57721000       2.11413523       0.11878797      -1.50680159
O        4.34904000       2.90380000       1.17542000       1.97508251       0.55328380      -0.05203280
O        7.51182000       3.00689000       3.62470000       0.04005899      -0.21076373      -0.91577538
O        2.34609000       2.90763000       3.58972000       0.68554745       0.11659686      -0.22616209
O        9.46219000       2.77132000       1.09309000      -0.61170084       1.13995099      -0.76841606
O        7.70004000       0.08072000       3.69265000      -0.89956101       0.19764036       0.37682718
O        4.43638000       0.03051000       1.04963000      -1.23187022      -0.38089094       0.41595759
Zn       2.63010000       2.83795000       1.60847000      -2.91146551       0.44037312       0.49948444
Zn       9.42256000       2.69521000       3.03209000      -0.56862036       0.96981670      -0.00426672
Zn       7.53553000       0.00371000       1.74352000       0.26195424      -0.15771590      -0.27702279
Zn       4.26655000       0.35387000       2.91263000      -0.34543023      -1.15852429       1.25304039
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.76235043 magmom=11.9998377 free_energy=-165.769504 stress="-0.031811212976351526 0.005797237957050085 -0.01043479653426235 0.005797237957050085 -0.025562878410714605 -0.01054503077916839 -0.01043479653426235 -0.01054503077916839 -0.021018061025747308" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95246000       5.69682000       2.19042000      -1.67104462      -0.53003499       2.57764178
Cr       5.89115000       3.11463000       2.38510000       3.08905140      -1.94235909       1.45024648
Cr       1.78162000       1.52352000       4.64294000      -1.97916745      -1.43935663      -0.24700307
Cr       1.79677000       4.40631000       4.64285000      -2.47288030      -1.35754719      -0.31699069
Cr       5.06563000       4.48918000       0.12293000      -0.06959734      -0.75336220      -1.90530332
Cr       5.20669000       1.43024000       0.02190000       0.02270838       1.94598504       0.54996134
O        1.48889000       1.15712000       1.04932000       1.28070807       1.67614736      -0.71244736
O       10.49340000       4.32016000       3.47714000       0.69294266      -0.01729239      -0.16792099
O       10.37721000       1.14540000       3.75631000       0.97102685       0.47672041      -0.32938098
O        1.60181000       4.49891000       0.84150000       2.04084940      -1.28143509       1.35387307
O        6.68728000       4.13310000       0.95359000      -0.15824471       0.52039635       0.89309406
O        5.44382000       1.72015000       3.62578000      -1.33253653       0.03982612      -0.46304383
O        5.30647000       4.43746000       3.42092000       0.38079592       0.43011818       0.62133141
O        6.69841000       1.58926000       1.15710000      -0.68937368       0.05003036       0.31147732
O        9.37517000       5.61435000       1.31882000       1.12580228       0.12209172      -1.43191453
O        2.45096000       0.03012000       3.40387000       0.11376946      -0.49693793       0.65541719
O        4.48424000       2.88338000       1.27225000      -2.34964899       0.45058403      -1.54210198
O        7.53682000       3.00577000       3.53031000      -1.65942299       0.47198808       0.36629018
O        2.44036000       2.78063000       3.65010000       0.77959167       1.17240576      -1.34507759
O        9.66361000       2.60737000       1.21983000      -0.86661368       2.20192586      -0.45965259
O        7.45615000       0.11734000       3.68952000       1.42906910      -1.82640322      -1.55210121
O        4.47961000       0.03660000       1.08584000      -0.81563933       0.06510094      -0.17864162
Zn       2.57013000       2.90498000       1.52306000      -0.95085277      -0.31851673       0.13625698
Zn       9.28958000       2.75593000       3.14049000       1.99919502      -0.07704334       0.00107394
Zn       7.47274000       5.72828000       1.69729000       0.54482959       0.76847450      -0.08437750
Zn       4.25235000       0.36114000       2.88588000       0.54468261      -0.35150588       1.81929351
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.22169951 magmom=12.0000574 free_energy=-165.22949204 stress="-0.04551041704352899 -0.006669058605202186 -0.04699868389815916 -0.006669058605202186 -0.02493282158246308 -0.010942046446318986 -0.04699868389815916 -0.010942046446318986 -0.008554064016460776" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00660000       5.74410000       2.25658000       2.48810150      -0.18472170       2.45625428
Cr       5.99178000       3.11514000       2.36995000      -2.48749575      -2.34340112      -1.28989579
Cr       1.80587000       1.53853000       4.63329000       1.89383939       0.71539474       0.36423740
Cr      10.15079000       4.36366000       0.00837000       1.65158193      -1.13367255       0.29558186
Cr       6.81851000       4.50046000       4.65042000       0.05971481      -0.41467629       1.12238290
Cr       5.32043000       1.46833000       0.05009000      -3.25480646      -0.74482023      -0.11668505
O        1.58779000       1.11633000       0.96288000      -0.74717173       1.09728971       0.09002525
O       10.54310000       4.24444000       3.58109000      -1.22455103       0.50936821      -0.89891116
O       10.47712000       1.14343000       3.87652000      -1.70143946       0.51185241      -1.73876387
O        1.56365000       4.40319000       1.13906000      -1.27234063       1.54167028      -1.37133240
O        6.77523000       4.13524000       0.96746000      -1.51652149      -0.82583264      -0.27714856
O        5.43840000       1.61232000       3.62294000       0.44302006       1.11439633      -1.26757424
O        5.39276000       4.36980000       3.47596000      -1.72317235       0.68563157      -0.17226093
O        6.74587000       1.59240000       1.09778000       0.31127514      -0.04549243       0.74007204
O        9.47225000       5.61697000       1.33377000      -2.13440943       0.54842253      -2.00130788
O        2.45204000       5.76157000       3.32539000       0.09858793       0.28744506       1.71270602
O        4.40367000       2.98113000       1.16153000       0.83109877      -0.01066033      -0.10593002
O        7.37261000       3.02864000       3.51872000       3.66070439      -0.78426486       0.83554555
O        2.60552000       2.80071000       3.57067000      -0.85951995      -0.21232719       0.80867941
O        9.68500000       2.86248000       1.15897000      -0.71724850      -0.79217080      -0.10590035
O        7.45310000       5.75860000       3.55094000       1.51567712       1.60623202       0.51449807
O        4.39121000       0.11611000       0.99360000       0.62925470       0.36769060       0.12173774
Zn       2.46221000       2.93084000       1.46266000       1.25921255      -2.49177135       0.79326189
Zn       9.25011000       2.81563000       3.24337000       1.52554258       0.03679744      -0.57030495
Zn       7.44467000       5.66240000       1.65061000       1.52395662       1.83869636      -0.18407395
Zn       4.27476000       0.34221000       2.94797000      -0.25289072      -0.87707576       0.24510674
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.19231445 magmom=12.0000508 free_energy=-166.19277357 stress="-0.026868225775573622 -0.021433355701354146 0.0003053489319771255 -0.021433355701354146 -0.046062697608925195 0.010812077604371945 0.0003053489319771255 0.010812077604371945 -0.023033419100556632" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99105000       5.75761000       2.43975000      -1.69342907       0.98029429      -0.50547959
Cr       5.97538000       2.97328000       2.28726000       0.61704988       1.40886947       0.01568499
Cr       1.88954000       1.59639000       4.62182000      -2.15233325      -3.38860717      -0.00540835
Cr      10.16449000       4.26315000       0.04909000       0.18496751       2.37809548      -0.24411453
Cr       6.78847000       4.51084000       4.57658000       1.24753866      -0.04555040      -1.42919867
Cr       5.27106000       1.44438000       0.05481000      -0.03025239       0.93314189      -1.56605232
O        1.55481000       1.22758000       1.02753000       0.39889852      -0.21647814       1.01074381
O       10.46002000       4.36258000       3.51423000      -0.35603281       0.02787363       0.07328345
O       10.37995000       1.23411000       3.59071000       0.77243967       1.07641465       0.04758107
O        1.38478000       4.56654000       1.24451000       2.51514248      -2.19099919      -1.45619666
O        6.57087000       4.06395000       0.94666000       1.09133424       2.15460115       0.93842703
O        5.51652000       1.73660000       3.41472000      -1.25968570      -2.33513511       1.20004708
O        5.30198000       4.39867000       3.51732000      -0.04680368       0.03077171      -0.88343562
O        6.75059000       1.59030000       1.10662000      -0.41735926      -0.07398263       0.14529331
O        9.42913000       5.73007000       1.08334000      -0.11957654       0.86021883       0.98322842
O        2.38690000       5.66887000       3.54928000       1.99567760       1.74958085      -0.76116109
O        4.41983000       3.04621000       1.05945000      -0.86878402      -1.01384898       0.90568458
O        7.58055000       2.95881000       3.58107000      -2.91531812       0.33948913      -1.21659486
O        2.60703000       2.82487000       3.61819000       0.30830283       0.69707324      -1.18990652
O        9.54851000       2.98700000       1.02351000      -1.15963100      -1.92225345       1.35160821
O        7.75285000       0.02367000       3.58615000      -0.94297052      -0.70645709       0.60790998
O        4.42574000       0.14598000       0.87187000      -1.26470291      -0.31553239       2.23841977
Zn       2.40674000       2.85068000       1.44298000       0.87919748       0.97924978       0.75227251
Zn       9.31763000       2.86920000       3.32520000       2.61467980      -0.53825528      -0.97201397
Zn       7.48112000       5.68576000       1.59564000       1.29039379       0.11425023      -0.07422941
Zn       4.30815000       0.27930000       3.03992000      -0.68874317      -0.98282449       0.03360738
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.89804649 magmom=11.9999869 free_energy=-165.89948779 stress="-0.00559658156509782 0.00024396667940693496 -0.004261124261438231 0.00024396667940693496 -0.04683236482537994 -0.023709424708140147 -0.004261124261438231 -0.023709424708140147 0.003982970989062132" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94198000       5.81702000       2.56674000       1.02216385      -0.05863281      -4.94685342
Cr       5.95333000       2.89873000       2.20484000      -0.50990062       0.93482579       0.83176348
Cr       1.87607000       1.55149000       4.64004000      -0.49769328      -0.72840518       0.98575250
Cr       0.03387000       4.24026000       0.08341000      -0.05348253       0.83970854       0.32683186
Cr       6.79029000       4.54507000       4.49605000      -0.45847963      -0.65927560       0.45266060
Cr       6.94658000       1.42923000       4.63586000      -1.23981638       0.49203354       1.11744187
O        1.45770000       1.27288000       1.20391000       0.31852327      -0.49340978      -0.91554257
O       10.34043000       4.50884000       3.50847000       0.33919315      -0.81854349       1.39030906
O       10.45277000       1.44033000       3.29039000       0.78346654      -0.14859651       2.22404005
O        1.50112000       4.45842000       1.13410000      -0.40377425       0.48780385       0.70982946
O        6.50641000       4.31444000       1.04353000      -0.13590633      -1.25249286       0.37567734
O        5.43762000       1.55205000       3.42455000       0.46744963       1.24377033       0.21651503
O        5.27233000       4.37630000       3.38904000       1.23621698      -0.56621177       0.53270355
O        6.68150000       1.59406000       1.12199000      -0.14414182       0.12780372      -0.71626698
O        9.43772000       0.06076000       0.96292000      -0.16453896      -1.06534830       1.97694961
O        2.50695000       0.01008000       3.67052000      -1.51149862      -0.58885729      -1.29036687
O        4.35978000       2.93176000       1.09114000       0.18482527       0.16639669      -0.72626634
O        7.42499000       2.96253000       3.42942000       1.85367779       0.23689679       0.54867177
O        2.59298000       2.94963000       3.56516000      -0.14810909      -0.36506487       0.37886236
O        9.28346000       2.76144000       0.98919000       0.73056866       1.40864115      -0.76067879
O        7.86979000       0.12096000       3.73973000      -0.94242200      -1.68104850      -1.48463298
O        4.36101000       0.06039000       1.02748000       0.13781149       0.93452846      -0.90192674
Zn       2.41756000       2.81381000       1.45888000       1.59003081       0.86524758       0.92522010
Zn       9.46441000       2.90391000       3.36485000      -2.73222349       0.74823153      -0.75731272
Zn       7.56594000       5.72854000       1.54275000       1.13015331       1.09799226       0.54650534
Zn       4.32080000       0.16607000       3.12068000      -0.85209374      -1.15799326      -1.03988656
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.60632734 magmom=12.0001158 free_energy=-166.6064594 stress="-0.05345753500462014 0.0031507534965024005 -0.0275473391616226 0.0031507534965024005 -0.031582942724962274 -0.01643261760794756 -0.0275473391616226 -0.01643261760794756 -0.028135087876573765" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95099000       0.00312000       2.43543000       0.82568247      -1.00513576       0.45961359
Cr       5.92550000       2.91178000       2.15225000       1.58757205      -0.01613875       1.03913887
Cr       0.06261000       1.51666000       0.05633000      -0.13070222      -0.46322855       0.03697603
Cr       0.05507000       4.23239000       0.11349000      -1.05968832       1.41691233      -2.04963513
Cr       6.78134000       4.58099000       4.48960000       1.23106315      -2.22148737       1.37634560
Cr       6.81552000       1.41667000       4.59063000       1.50083994       0.79918943       0.65094710
O        1.42685000       1.21632000       1.16024000       1.99328798       1.26905618      -0.46035075
O       10.36095000       4.60786000       3.71358000       0.21703431       0.12067358      -0.37837169
O       10.66307000       1.50892000       3.41955000      -2.20692709      -0.48950293      -0.72141333
O        1.51444000       4.44465000       1.15794000       0.03537375       0.50822834       1.13530784
O        6.42948000       4.33527000       1.11665000       0.66361143      -0.04878809      -0.38714163
O        5.41801000       1.51122000       3.57433000      -2.10232137       0.41214543      -2.32096516
O        5.45734000       4.24670000       3.37905000      -2.73064625       0.78824485       0.35527273
O        6.58685000       1.62548000       1.02966000       0.71025093      -1.02307382       0.21361491
O        9.50694000       0.00915000       1.16451000      -0.40949863      -0.48456101       0.09881322
O        2.36766000       0.09345000       3.52880000       1.66469342      -1.19639254       0.05261243
O        4.36500000       2.83319000       1.02977000      -0.49872180       0.95369809       0.34550197
O        7.50286000       3.02144000       3.37995000       0.83668108      -0.67411808       0.28424283
O        2.49405000       3.01813000       3.64148000       0.67054245      -0.35305150      -0.30036044
O        9.23672000       2.79349000       0.84139000       0.34954606       0.72172508       1.49471756
O        7.70137000       0.01595000       3.66714000       0.16294908       0.68480312      -1.30801433
O        4.33384000       0.02509000       0.98536000      -0.51197376       0.42218733       0.51239719
Zn       2.49799000       2.82888000       1.51548000       0.24107523      -0.08763343       0.73395457
Zn       9.47510000       2.96038000       3.36273000      -1.37250108       0.09337263      -0.34336573
Zn       7.67624000       5.81203000       1.52063000      -1.20218257       0.18528024       0.32499597
Zn       4.29728000       0.00603000       3.14397000      -0.46504024      -0.31240480      -0.84483421
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.69093007 magmom=12.0000373 free_energy=-166.69200916 stress="-0.04974757848495002 0.0006919633238977295 -0.022887958289947857 0.0006919633238977295 -0.007689010593506722 -0.0013514077923062401 -0.022887958289947857 -0.0013514077923062401 0.002423596418515409" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.03397000       5.84506000       2.31201000       2.30577714       1.06670909       3.04426446
Cr       5.95780000       2.90884000       2.16637000       0.47735661      -0.53620012       1.12141476
Cr      10.17802000       1.50851000       0.12016000       0.16138437       0.43093222      -0.91615953
Cr       0.02932000       4.27504000       0.07320000       0.82693904       1.15838835      -2.12509365
Cr       6.82596000       4.53930000       4.56114000      -0.30417912      -1.22281892      -2.15658749
Cr       6.73496000       1.41783000       4.57603000       0.38189997      -0.00153155      -0.75426228
O        1.66663000       1.33130000       0.97771000      -1.42610289      -0.85843610       0.76777583
O       10.45621000       4.72795000       3.82262000      -1.54484115      -0.85825173      -1.31682410
O       10.53539000       1.43189000       3.54754000      -0.45155774       0.02128641      -1.07746989
O        1.43687000       4.47860000       1.27724000       0.72399433      -0.86966896      -0.23515805
O        6.43474000       4.29716000       1.04699000       1.50120878       0.48577640       0.71916799
O        5.21599000       1.63364000       3.38623000       0.90767500      -0.55994784      -0.18774346
O        5.32475000       4.22456000       3.49313000       0.22948015      -0.62295368      -0.01434583
O        6.58439000       1.52812000       0.94937000      -0.40543180       0.45801244       0.21469042
O        9.51688000       5.72606000       1.35062000      -0.23742439       0.97029062      -2.10504811
O        2.42062000       5.78398000       3.42372000       0.42262960       0.60677494       1.60678539
O        4.37903000       2.90571000       1.02323000       0.21874223       0.52113942       0.27560919
O        7.60890000       2.98054000       3.43029000      -2.41258908      -0.38188623      -0.11743392
O        2.51930000       2.95765000       3.70839000       0.02299653      -0.06738749      -0.43214495
O        9.32229000       3.00639000       0.92875000      -0.24199376      -2.56698725       2.06376590
O        7.48301000       5.81991000       3.42362000      -0.26186879       0.24402513       1.55390669
O        4.26933000       0.02600000       0.90471000      -0.13361507       0.76291714       0.52015265
Zn       2.59165000       2.84607000       1.61378000      -0.38745626       0.60108988       0.78364361
Zn       9.42484000       3.02712000       3.34389000       1.32022837       0.06785114      -0.20170497
Zn       7.72188000       0.06609000       1.51079000      -2.07205561      -0.22171184      -0.27137478
Zn       4.24887000       5.67713000       3.12057000       0.37880355       1.37258854      -0.75982586
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.59322785 magmom=11.9998936 free_energy=-166.59517892 stress="-0.010878757081910854 -0.005260648333385043 -0.007597068046044977 -0.005260648333385043 -0.014253910988038805 0.01819446572965497 -0.007597068046044977 0.01819446572965497 0.0017659426203505868" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.04541000       0.06544000       2.33401000      -2.06999906      -0.42674738      -0.96776116
Cr       6.01700000       2.85802000       2.24293000      -2.45409166       1.66210483      -2.91681451
Cr      10.14817000       1.52699000       0.13103000      -0.57950718       0.13859842       0.69453090
Cr       1.78355000       4.32476000       4.63167000      -0.79165398      -1.44838114       1.89649334
Cr       6.85349000       4.47613000       4.57782000      -0.88310073       0.18712928      -0.28890679
Cr       6.68541000       1.41917000       4.51283000      -0.83770022       0.32054222       1.77669982
O        1.66904000       1.29628000       0.96877000      -0.23098905       0.02585721       1.39015325
O       10.38783000       4.67288000       3.67371000       0.46561638      -0.51300256       0.12974093
O       10.36175000       1.33760000       3.51738000       1.43804245       0.37996723       0.24727818
O        1.43054000       4.39154000       1.29723000       0.66385532       0.35694357       0.30957402
O        6.60459000       4.32079000       0.99564000       0.22696532      -0.16628146       0.62607002
O        5.15839000       1.62525000       3.16867000       0.11146085      -1.98913659       1.70637913
O        5.24746000       4.09782000       3.60182000       0.24646012       0.29755504      -0.67701588
O        6.49415000       1.54153000       0.91874000       0.30595108       0.49964786      -0.13510423
O        9.57749000       5.79753000       1.19200000      -0.34551669       0.61845262       0.26027183
O        2.46477000       5.71985000       3.59921000       0.33109199       1.75433436      -0.63735427
O        4.46807000       3.04616000       1.06413000      -1.12720521      -0.81304825       0.19593855
O        7.34547000       2.89222000       3.45718000       3.85186217       0.13958606       0.62404156
O        2.52775000       2.87786000       3.73436000      -0.30264385       1.03894884      -0.65161294
O        9.45812000       2.91102000       1.25562000       0.30079400      -0.90840516      -1.66362143
O        7.24582000       0.01334000       3.46325000       1.44812477      -0.63720724      -1.04459232
O        4.22412000       0.03306000       0.86426000       0.04488723       0.23963420       0.91625461
Zn       2.65895000       2.88624000       1.74518000      -0.34140547      -0.00780648      -0.33572126
Zn       9.42260000       3.08965000       3.31203000      -0.58598160      -0.91078362      -0.56431766
Zn       7.65886000       0.15386000       1.49096000      -0.07802663      -0.90500131       0.00750222
Zn       4.23648000       5.57491000       3.05123000       1.19270965       1.06649944      -0.89810592
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.82187892 magmom=11.9998374 free_energy=-165.83434231 stress="-0.014049290070629397 0.007809500823793322 0.013402370538447941 0.007809500823793322 -0.042868281498019474 0.0004311600675180693 0.013402370538447941 0.0004311600675180693 -0.034580288421844387" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.10751000       0.10796000       2.33494000      -2.65796190      -2.35158572       0.48704872
Cr       5.97347000       2.84218000       2.23897000       0.22973033       1.00498430      -0.67150994
Cr      10.09831000       1.58627000       0.14219000       2.07073448      -3.52061495      -2.48836097
Cr      11.90802000       4.28896000       4.64895000       0.53761163       1.95906680       1.43615585
Cr       6.82787000       4.45868000       4.60834000       0.85261302       0.03554349      -0.40236476
Cr       6.59816000       1.41962000       4.47907000       0.58643860      -0.05402503       1.45722800
O        1.59056000       1.27967000       1.21143000       1.93465327       2.62993950      -1.63341344
O       10.44734000       4.55335000       3.55091000       0.59863889       0.52870480       0.81227902
O       10.51248000       1.31566000       3.57115000      -1.00400586       0.87127341       0.13547196
O        1.50609000       4.42215000       1.29599000      -0.00880874      -0.00013819      -0.16310143
O        6.69521000       4.28181000       1.02681000      -0.92506045      -0.01249529       0.31533867
O        5.18720000       1.35143000       3.23833000       0.41276306       1.50776165       0.37187955
O        5.29979000       3.99332000       3.56370000      -0.33634435       0.58347201      -0.36646430
O        6.42681000       1.67262000       0.89454000       1.12964341      -1.39213506       0.46460383
O        9.60587000       0.10914000       1.07834000      -1.82374381      -2.28380006       2.26723918
O        2.46538000       0.05869000       3.68463000       1.45900160      -0.96106165      -1.09566709
O        4.42714000       3.03066000       1.13456000      -0.67425354      -0.58555518      -0.53418164
O        7.56079000       2.88478000       3.48087000      -1.56099912      -0.12010157      -0.63816101
O        2.44785000       2.91414000       3.71580000       0.94284951       0.55018928       0.13055764
O        9.62714000       2.67763000       1.26580000      -1.96564453       3.98954287       1.51746777
O        7.26856000       0.01353000       3.46894000       1.28650797      -0.72763259      -0.33150174
O        4.24560000       5.81611000       0.92684000      -0.11041693       0.36288719       0.24182373
Zn       2.69477000       2.93159000       1.86539000      -1.00767747      -0.04000593      -1.09215092
Zn       9.40224000       3.09351000       3.24524000       0.02742277      -1.46819185      -0.20853986
Zn       7.57353000       0.20367000       1.46059000       0.31546606      -0.69182840      -0.01598219
Zn       4.29160000       5.53577000       2.92817000      -0.30915790       0.18580617       0.00430537
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.27084486 magmom=12.0000047 free_energy=-166.27252728 stress="-0.0234796539105759 0.02469994369924088 -0.02278237010584645 0.02469994369924088 -0.015104845424542598 -0.007977688947687833 -0.02278237010584645 -0.007977688947687833 -0.03339090281025776" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.04304000       0.03892000       2.31980000       0.27463359       1.77008101       0.94216458
Cr       5.92587000       2.86280000       2.18699000       1.12226446      -0.23796620       0.35149638
Cr      10.13578000       1.54247000       0.08518000       2.82087501      -0.12269057       1.41466550
Cr      10.14001000       4.32257000       0.14279000       0.74692246       1.70638464       1.83246158
Cr       6.83096000       4.44432000       4.63651000       0.19792439      -1.04806507      -1.43178552
Cr       6.55449000       1.38849000       4.50427000       4.28954165      -0.11994855       1.24548318
O        1.71790000       1.55576000       1.34606000      -2.57980789      -2.62164710      -0.64037552
O       10.63330000       4.53666000       3.58927000      -1.93524309      -0.01214880      -0.69411153
O       10.57680000       1.42906000       3.65276000      -1.99205923      -0.16737090      -1.11743690
O        1.56912000       4.57371000       1.25394000       0.63189294      -0.86856762      -0.86229473
O        6.53243000       4.24544000       1.09501000       0.51218921       0.48911467      -0.52542462
O        5.26215000       1.31518000       3.44421000      -1.70657419       0.88603473      -2.33651581
O        5.34027000       4.06610000       3.44542000      -0.22643758       0.08025092       0.41695849
O        6.50847000       1.62451000       0.93231000      -1.10644283       0.58363428      -0.05786128
O        9.41190000       5.82334000       1.29323000       1.55901962       0.79146348      -0.65580739
O        2.63725000       0.12828000       3.55070000      -1.36596647      -0.77802631       0.45752764
O        4.32767000       2.85107000       1.10230000       0.61036860       0.25238622      -0.70498640
O        7.49508000       2.86918000       3.41779000      -0.89243904      -0.06506343       0.34209825
O        2.50703000       3.00507000       3.82034000       1.03750335      -1.25387039       0.08769275
O        9.51978000       2.96936000       1.24950000      -0.45277606       0.13774116      -1.25319019
O        7.57838000       5.78607000       3.50542000      -0.88613351       0.87710858       0.84842039
O        4.31407000       5.77274000       0.94094000      -0.70819416       0.07483262      -0.56348081
Zn       2.67468000       2.99283000       1.94606000      -0.78738202       0.90619423      -0.07539531
Zn       9.39299000       3.01914000       3.15385000       0.32089960      -0.12768910       0.50349613
Zn       7.47654000       0.20999000       1.42647000       1.34829199      -1.99366747       1.10760136
Zn       4.36105000       5.50750000       2.77842000      -0.83287080       0.86149498       1.36859978
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.26345399 magmom=11.9999974 free_energy=-165.26695438 stress="-0.010308475960505043 0.014548112310090702 -0.013284368704227195 0.014548112310090702 -0.042227577647599136 0.0012275873985840152 -0.013284368704227195 0.0012275873985840152 -0.04127791297876864" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.97903000       0.05060000       2.34932000      -0.32782364      -0.75817692       3.71984572
Cr       5.92190000       2.86395000       2.16028000      -2.07908353      -0.76167563       1.17378538
Cr       0.14047000       1.47452000       0.08230000      -2.24700240       2.24960031      -1.31863117
Cr      10.19990000       4.44192000       0.31886000      -0.15638536      -1.10791281      -3.13002202
Cr       6.84822000       4.39022000       4.53802000      -1.36911536      -0.77809966      -1.49079449
Cr       6.68910000       1.32031000       4.55287000      -0.42097511       0.43460773      -1.14886307
O        1.45943000       1.44528000       1.34998000       1.08349555       1.37392876      -0.08324715
O       10.59843000       4.57601000       3.60826000      -0.30427467      -0.23071001      -0.48816435
O       10.41343000       1.48278000       3.63648000       1.78652082      -1.37303574       0.74413399
O        1.67205000       4.65551000       1.11375000       0.44583341      -0.31138181       0.98658573
O        6.42251000       4.30061000       1.11030000       1.59037802       0.31004434       0.65632280
O        5.20782000       1.50226000       3.38169000       0.46435322      -0.39576783      -0.84008326
O        5.37268000       4.19700000       3.44582000      -0.43281833      -0.22611797       0.08343071
O        6.45262000       1.63149000       0.94408000       1.24488039      -0.53063013      -0.24200423
O        9.46153000       5.78549000       1.42314000      -0.71498235       1.66036163      -1.14592124
O        2.54256000       0.07018000       3.48558000       0.34347869       0.16147170       0.89929097
O        4.33662000       2.75726000       0.97724000      -1.34975285       1.97509560       1.59907469
O        7.24661000       2.81712000       3.42454000       4.37681446      -0.06551289       0.18618855
O        2.68678000       2.99326000       4.03640000      -0.12882132      -0.51584500      -2.15174866
O        9.28667000       3.21199000       1.10627000      -0.05786663      -2.36347597       1.38397169
O        7.71639000       5.77186000       3.74693000      -0.36789074      -0.17239145      -1.98762828
O        4.28402000       5.79593000       0.82430000      -1.00069249      -0.20228465       1.12911792
Zn       2.60759000       3.07866000       2.00513000       0.01431812      -0.57052188      -0.31637202
Zn       9.41265000       2.93887000       3.08069000      -0.61878692       1.04945980       0.06166530
Zn       7.43271000       0.12343000       1.43738000       1.41820370      -0.97394226       0.55471130
Zn       4.39474000       5.52639000       2.68731000      -1.19200467       2.12291274       1.16535518
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.23976367 magmom=12.0000425 free_energy=-166.24319167 stress="0.014827569783247707 0.005417020113342051 -0.01285723620140844 0.005417020113342051 -0.01303380089866307 -0.00025709596223812283 -0.01285723620140844 -0.00025709596223812283 -0.030882379119534335" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.05006000       0.05895000       2.53257000      -0.09496659      -0.15416751      -1.16142752
Cr       5.85025000       2.83879000       2.19570000       1.39474723       1.17446433      -0.99888767
Cr       0.19180000       1.52235000       0.02432000      -1.84229226       1.90222342       1.19765655
Cr      10.23198000       4.48074000       0.33064000      -0.44950590      -2.68890323      -1.20157138
Cr       6.82154000       4.33063000       4.42072000       0.41015494       0.58819670       2.41802060
Cr       6.77691000       1.28048000       4.50778000      -1.04343542       1.20866409       1.73015176
O        1.36911000       1.46767000       1.34016000       1.67324528       0.50549013       1.32097154
O       10.56836000       4.54947000       3.61170000      -0.30846836      -1.26973260      -0.06515215
O       10.53720000       1.32334000       3.72622000      -1.30199584       1.58428671      -0.03860668
O        1.74199000       4.65787000       1.12463000      -1.57910956       0.24423281       1.03459261
O        6.51500000       4.32345000       1.12868000      -1.28734351      -1.28728519      -0.38167671
O        5.30405000       1.55334000       3.26894000      -0.29892625      -1.66353192       0.97353216
O        5.33058000       4.23195000       3.44808000      -0.39094922      -0.62891981      -0.76590710
O        6.52054000       1.61342000       0.94451000      -0.20123998      -0.33572362       0.05677718
O        9.47785000       0.13372000       1.31360000      -0.22546662      -0.60997713      -0.02622169
O        2.45313000       0.07401000       3.60374000       2.11491011      -0.88178130      -0.15633724
O        4.24876000       2.91702000       1.09340000       1.08923084      -0.25355548      -0.66085120
O        7.59273000       2.81142000       3.43153000      -2.17781950       0.01460838      -0.08551570
O        2.75505000       2.93263000       3.90778000      -0.50075498       0.88238094      -0.40439668
O        9.18517000       3.07205000       1.10806000       2.14422054       0.59811356      -0.67715335
O        7.69237000       5.79897000       3.67529000      -0.00352744      -1.14850621      -1.72743231
O        4.10562000       5.73348000       0.80581000       1.29453211       0.93558615      -0.74950735
Zn       2.54574000       3.12844000       2.03893000      -0.26424543      -0.57298388      -1.15415064
Zn       9.41580000       2.90366000       3.03502000       1.29516312       0.08453955       0.34785431
Zn       7.46829000       0.00608000       1.47706000       1.49990965       0.58870750       0.39326878
Zn       4.37360000       5.64109000       2.67169000      -0.94606698       1.18357362       0.78196988
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.78362323 magmom=11.9995963 free_energy=-166.78364363 stress="-0.004823179417099132 0.0007689636673045628 -0.0035405596339107438 0.0007689636673045628 -0.02762726279072665 0.0012821895934133954 -0.0035405596339107438 0.0012821895934133954 -0.04992679441300209" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95537000       0.02796000       2.64530000       1.22892617       0.81632481      -1.28288295
Cr       5.83449000       2.86308000       2.19120000       1.91321916      -0.98685484       0.99628045
Cr       0.16878000       1.66974000       0.03660000       1.26302579      -3.20935594       1.73228546
Cr      10.23891000       4.38813000       0.27959000       0.91940430       2.72166858      -2.42466024
Cr       6.81850000       4.30715000       4.43792000      -0.84330845       0.88299293      -0.22774869
Cr       6.81960000       1.27673000       4.50250000       0.79613894       0.61712768       0.73317131
O        1.49841000       1.58325000       1.44080000      -0.75420379      -1.07661383      -0.09988052
O       10.54266000       4.35457000       3.62854000      -0.31808889       1.29965610      -0.19874235
O       10.51173000       1.38915000       3.80095000      -1.13128778       0.25292207      -0.73090080
O        1.48955000       4.69430000       1.32315000       1.06136181      -0.31820767       0.44860243
O        6.41245000       4.15717000       1.03949000       1.60997288       1.57267700      -0.27070687
O        5.43472000       1.38353000       3.32796000      -1.19884269       0.97503352      -1.16873565
O        5.25349000       4.13555000       3.35499000      -0.09325086       0.73484192       0.75529532
O        6.53363000       1.52787000       0.97359000      -0.31461560      -0.70048037      -0.33273669
O        9.50078000       0.18245000       1.20785000       0.02199318      -1.05679906       1.08619244
O        2.60773000       0.03182000       3.72002000      -1.23303725      -0.00845100      -0.86276516
O        4.34155000       3.01343000       1.13093000      -1.79154601      -1.15369185      -1.34314644
O        7.55130000       2.84374000       3.41964000      -0.34216343      -0.33900017      -0.71855258
O        2.66552000       2.99132000       3.81083000       0.89796117       0.90892039       0.47764692
O        9.50684000       3.00513000       0.99271000      -1.87031373      -0.33505602       2.89469018
O        7.56326000       5.72527000       3.40001000       0.24753737      -0.63553254       1.70254419
O        4.16462000       5.78825000       0.68450000       0.41525721      -0.23167540       1.49619897
Zn       2.48365000       3.14855000       1.99388000       0.62294547      -0.20393436      -1.99232474
Zn       9.47079000       2.88275000       3.01128000      -0.52326527      -0.31399288       0.24872387
Zn       7.55905000       5.76545000       1.52698000      -0.06450472       0.22482106      -1.11869553
Zn       4.31481000       5.80823000       2.69344000      -0.51931497      -0.43734013       0.20084770
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.86282655 magmom=12.0001231 free_energy=-166.86903305 stress="-0.02604302154226017 0.009739243556187086 -0.011212887553576766 0.009739243556187086 -0.029631414803877786 -0.002457040640147631 -0.011212887553576766 -0.002457040640147631 -0.04425110367956757" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92841000       0.04959000       2.66765000       0.31346287       0.99368043      -0.29598917
Cr       5.88373000       2.86996000       2.20050000      -1.24780215      -0.01691476      -1.23108281
Cr       0.20727000       1.65895000       0.17050000      -1.21684544      -1.83239071       0.63886556
Cr       0.11538000       4.41803000       0.12267000      -0.98444671       0.55456749       1.25714477
Cr       6.77852000       4.32571000       4.47942000      -1.03854890      -0.86982933      -0.16831571
Cr       6.89638000       1.28355000       4.50429000      -1.87761338       0.55306408      -0.13815724
O        1.46593000       1.49118000       1.44811000       0.99756020      -0.32833659       0.06893960
O       10.48925000       4.41520000       3.69895000      -0.36637759       0.74520125       1.02081080
O       10.37424000       1.45716000       3.79303000       1.42563514      -1.24730874       0.32343084
O        1.37505000       4.64726000       1.50939000       1.50407192      -0.41311519      -1.34032894
O        6.51814000       4.19175000       0.88610000       0.56943312      -0.69510349       1.11181378
O        5.42781000       1.41231000       3.30272000      -0.75076461       0.54327769      -0.35368931
O        5.19479000       4.11976000       3.33691000       0.10737708       0.97916383       0.17305529
O        6.46678000       1.35858000       0.95580000       1.74071259       0.81527969       0.84738631
O        9.55599000       0.01692000       1.29405000      -0.85437232       0.84121038      -0.22898821
O        2.52500000       0.02412000       3.68347000      -0.31108857       1.25830968      -0.24551200
O        4.26967000       2.88449000       0.99458000       0.11681068      -0.28144022       0.17274560
O        7.35526000       2.84219000       3.32203000       2.86034407      -0.23941654       0.67353103
O        2.70477000       3.15082000       3.86379000       0.53878730      -1.49845608      -0.97405075
O        9.58619000       2.95321000       1.22508000      -0.73261972       0.50725894      -2.59182873
O        7.45126000       5.63968000       3.47263000       1.15129565       0.39821645      -0.88516503
O        4.32832000       5.77450000       0.79101000      -1.25695198       0.23722585       0.87635414
Zn       2.45128000       3.15079000       1.84914000       1.41998449      -0.77244994      -0.18180332
Zn       9.50955000       2.86217000       3.00585000      -1.57100976       0.85186197       1.81518861
Zn       7.64808000       5.69255000       1.52352000      -0.53487916       0.07648544      -0.45018095
Zn       4.23161000       0.09848000       2.72706000      -0.00215482      -1.16004157       0.10582583
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.67473047 magmom=11.9998829 free_energy=-166.676148 stress="-0.0035619296124483808 -0.00646758486890536 -0.006887578052718019 -0.00646758486890536 -0.0011120324606349419 0.004964300662450411 -0.006887578052718019 0.004964300662450411 -0.006270333170249192" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92881000       0.11680000       2.66487000       0.60091410      -1.81922547      -0.80277213
Cr       5.88064000       2.88785000       2.15310000       1.00463675      -0.13224532      -0.40041236
Cr       0.18778000       1.55464000       0.31153000      -1.36250324       1.86529080      -0.85111555
Cr       0.12895000       4.48883000       0.02385000       0.39198494      -2.85022861       1.71470097
Cr       6.68647000       4.31865000       4.54375000       0.93113520      -0.10354046      -0.04867506
Cr       6.91312000       1.29140000       4.49282000      -0.76625958      -0.14078675      -0.29800508
O        1.55958000       1.30072000       1.43133000       0.78653384       1.16275426      -0.35879767
O       10.37603000       4.64658000       3.91217000       0.03455606      -1.16555634      -1.24251594
O       10.47577000       1.32134000       3.86292000      -0.96512326       2.36606303      -0.31410289
O        1.46762000       4.60009000       1.40728000      -0.47254823       0.57049428      -0.01170722
O        6.63809000       4.10320000       0.87685000      -1.47542777      -0.27604143       0.35446387
O        5.33004000       1.59191000       3.27052000      -0.15079768      -1.13036210       1.08937509
O        5.24022000       4.24998000       3.32795000       0.25039970       0.16888086      -0.46885066
O        6.56607000       1.35532000       0.99567000      -0.07814622       0.70778730       0.25088744
O        9.54459000       5.83760000       1.39177000       0.17197673       0.99806295      -0.86219856
O        2.39177000       0.18328000       3.61868000       1.86585481      -0.42177777       0.79074782
O        4.24169000       2.68102000       0.89844000       0.68948461       1.24957325       0.94584800
O        7.53369000       2.80956000       3.31080000      -0.64351507       0.41170145       0.51460235
O        2.76548000       3.03245000       3.83014000      -1.07412720       0.32134363      -0.13084187
O        9.48462000       3.01395000       1.08467000       0.62914826      -0.62166650       0.41881324
O        7.49991000       5.73128000       3.54842000       0.21409832      -0.00688561      -1.00524587
O        4.31752000       5.68667000       0.94409000      -0.18820050      -0.14543911      -1.08035777
Zn       2.48789000       3.10084000       1.68748000       0.94537130      -1.13617419       0.57451719
Zn       9.48498000       2.87814000       3.08613000      -0.15354933       0.57117518       0.58235367
Zn       7.70954000       5.62382000       1.48202000      -1.78583241       0.12641070       0.07710290
Zn       4.14060000       0.17953000       2.78144000       0.59993587      -0.56960802       0.56218609
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.66654585 magmom=11.9998525 free_energy=-165.67127339 stress="-0.018645680290281266 -0.023323051007535962 0.0014004975486907316 -0.023323051007535962 -0.021754431257770105 0.021016112451564244 0.0014004975486907316 0.021016112451564244 -0.014660489982853207" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97638000       0.09054000       2.62792000       1.27494698       0.75706870       0.62321976
Cr       5.89909000       2.90032000       2.09760000       1.34777931      -2.57327050       3.97037466
Cr      10.26347000       1.56978000       0.38245000       1.59114442       0.67028947      -2.48194846
Cr       0.16616000       4.40642000       0.02670000      -0.53905411      -0.64932659      -0.90134485
Cr       6.63760000       4.29530000       4.57892000       1.92759261       0.68726084      -1.66509024
Cr       6.89346000       1.27577000       4.48726000      -0.47320208      -0.13450071      -1.06721439
O        1.72392000       1.30308000       1.35330000      -1.55711025       0.32478315       0.01754932
O       10.28634000       4.71516000       3.90851000       0.86790498      -0.71401960      -0.74792900
O       10.49812000       1.49295000       3.86310000      -0.21015616      -1.12589198      -1.75349345
O        1.47504000       4.63865000       1.23621000       1.14608152      -0.75330222       1.81364812
O        6.52166000       3.98651000       0.93179000       1.30757546       3.39489237      -1.74605164
O        5.29492000       1.63741000       3.41126000       0.25515827      -0.36603139       0.15823235
O        5.40958000       4.37732000       3.25060000      -1.21232591      -0.44445150      -0.43988889
O        6.58193000       1.49580000       1.01810000      -0.11107942      -1.27432352       0.25374632
O        9.58018000       0.16386000       1.37458000      -1.38742459      -1.13247577       0.22698060
O        2.48013000       0.23606000       3.70361000      -1.32826776      -1.32667475       0.35177266
O        4.38773000       2.74012000       0.99901000      -1.45356759       0.51789684      -0.03190853
O        7.55463000       2.80272000       3.41661000      -0.84235485       0.58387536      -0.65908090
O        2.58254000       2.91618000       3.80871000       0.45920172       1.70411966      -0.96201733
O        9.47440000       3.03404000       0.89993000      -1.21497207       0.41346493       3.60770779
O        7.55987000       5.79299000       3.50488000      -0.11497889      -0.65903221      -0.13800676
O        4.26363000       5.67680000       0.85481000      -0.24417656       0.66590492       1.38933549
Zn       2.57036000       2.98712000       1.54769000      -0.43033704       0.44982912       0.86119983
Zn       9.46103000       2.93210000       3.22938000      -0.25018925       0.83804183       0.20154735
Zn       7.68652000       5.55768000       1.43205000      -0.92165040       0.57492943      -0.02327254
Zn       4.08639000       0.22662000       2.86251000       2.11346164      -0.42905587      -0.85806726
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.70065805 magmom=11.9998568 free_energy=-165.70494444 stress="-0.04539548941469612 -0.03486042848516393 -0.02427014029238792 -0.03486042848516393 -0.034124403876708974 0.012922945692255605 -0.02427014029238792 0.012922945692255605 -0.00013583989254026694" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.08618000       0.07716000       2.60406000      -1.54469465      -0.17489640      -2.10915841
Cr       5.99856000       2.81587000       2.20737000      -1.52191269       0.99252691      -1.59207055
Cr      10.21046000       1.66564000       0.31781000      -1.85496176      -1.05698116       0.07738762
Cr       0.18356000       4.26016000       0.04232000      -1.75619651       2.96677788       2.62584015
Cr       6.67595000       4.32198000       4.51711000       0.01464975       1.57301185       1.01259908
Cr       6.86632000       1.21790000       4.44576000       0.43992618       0.67417687       1.19292739
O        1.57820000       1.37523000       1.22056000       0.22290754      -0.48370450       0.50298194
O       10.39365000       4.66426000       3.70145000       0.60305022      -0.65540258       0.89197522
O       10.54345000       1.49265000       3.60211000       0.04159025       0.15404760       0.77818744
O        1.57360000       4.50194000       1.28042000      -0.33195297       0.45030059       0.24830324
O        6.52890000       4.28806000       0.78169000      -0.77432295      -2.98036011       0.04807250
O        5.33797000       1.62179000       3.59820000      -1.72437761       0.20665332      -1.25722465
O        5.44971000       4.38272000       3.15964000      -0.87832276      -0.08885005       0.46392123
O        6.45236000       1.46693000       1.02989000       0.85424514      -0.12377909       0.32000586
O        9.47315000       0.23817000       1.38272000       0.30385142      -0.63334468       0.12402766
O        2.39522000       0.00931000       3.84473000       1.76009110       1.37616314      -1.65086903
O        4.40205000       2.97919000       1.13826000       0.56082323      -0.63279719      -0.85727348
O        7.35898000       2.85307000       3.43182000       3.27979770      -0.16479766       0.31005414
O        2.42260000       3.02780000       3.65373000       1.36340979      -1.52565171      -0.76526118
O        9.38657000       3.12268000       1.29004000       0.72270126      -1.21218420      -1.15125114
O        7.57014000       5.75445000       3.49446000      -0.15801540       0.01918027      -0.46487029
O        4.21382000       5.84102000       0.88940000      -0.06587946      -0.89958456       0.44206682
Zn       2.63656000       2.87970000       1.43614000      -1.09780910       0.83163688       0.94296258
Zn       9.42596000       3.04415000       3.40654000      -0.94725325      -0.04628317      -0.70727782
Zn       7.60886000       5.52253000       1.37088000       1.88486459       2.48582867       1.03250896
Zn       4.13132000       0.25063000       2.91967000       0.60379092      -1.05168691      -0.45856527
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.03080088 magmom=11.9998709 free_energy=-165.04538741 stress="-0.04275065911634604 -0.04393766015937111 -0.021812393856146826 -0.04393766015937111 -0.017780646908813015 0.011076348324904981 -0.021812393856146826 0.011076348324904981 0.01367561645548136" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95802000       0.06725000       2.47986000      -0.20559643      -0.96098768      -0.01943478
Cr       6.03820000       2.79554000       2.26089000      -1.45032695       1.35988149      -1.81282505
Cr      10.06270000       1.73115000       0.24413000       0.35499461      -2.56420304       0.42277177
Cr       0.13775000       4.19086000       0.16594000       0.45561827       3.18176126      -1.65653437
Cr       6.69419000       4.42891000       4.47818000      -0.68264568      -1.63089385       1.20005683
Cr       6.85032000       1.16308000       4.46577000      -0.04586919       4.05530022       0.06247411
O        1.44483000       1.35198000       1.17525000       0.97847705       0.43722438      -0.25003336
O       10.63018000       4.53686000       3.66880000      -1.36244910       0.26245404       0.46070100
O       10.60015000       1.45712000       3.54472000      -1.13916990       0.60850443       0.88237032
O        1.53805000       4.44177000       1.31498000       0.32385681       0.49513142       0.04638971
O        6.52655000       4.15363000       0.70700000       2.16643675       0.36161133       1.44003377
O        5.22672000       1.66385000       3.58870000       1.02132920       0.19225072       0.19635585
O        5.35117000       4.33155000       3.22672000       0.41918956       0.28879349       0.46428956
O        6.40906000       1.41201000       1.05064000       1.28529035      -0.45860693       0.30722075
O        9.46264000       0.21746000       1.36036000       0.14719736      -0.64457182      -0.55756308
O        2.48616000       5.78366000       3.73072000       0.02419443       0.89915247      -0.39998153
O        4.49424000       3.09820000       1.10361000      -1.61104969      -1.39153801      -0.24806236
O        7.54486000       2.84383000       3.46865000      -1.43701850      -0.49142385      -0.64534106
O        2.49341000       3.01383000       3.53604000       0.13870881      -0.34736634       2.02695935
O        9.44987000       3.09490000       1.41952000       0.08243862      -0.96662521      -1.67186401
O        7.56230000       5.77729000       3.43711000       0.03904633      -0.12079873      -0.47787258
O        4.19994000       0.06637000       0.93229000      -0.23350933      -1.83181186       0.05115334
Zn       2.64648000       2.81800000       1.37660000       0.02343457       0.41267094       0.77492480
Zn       9.35963000       3.15184000       3.54747000       0.75093617      -0.39521897      -0.42050007
Zn       7.59506000       5.58884000       1.34808000       0.04493861       0.55640120       0.18678922
Zn       4.21267000       0.21571000       2.94986000      -0.08845272      -1.30709110      -0.36247811
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.9322468 magmom=11.9996331 free_energy=-164.94790495 stress="-0.05042705385356226 -0.03224983376938813 -0.027754696774813906 -0.03224983376938813 -0.04136898692661288 -0.0005646559987551654 -0.027754696774813906 -0.0005646559987551654 -0.011504489324526787" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.96253000       0.03285000       2.35061000       0.03187140       0.76248680       1.92286286
Cr       5.98395000       2.86436000       2.21232000       0.13446347       0.21781241      -0.51128730
Cr       9.97226000       1.76183000       0.16707000       2.40982503      -5.73427087       0.56117531
Cr       0.12333000       4.15890000       0.19489000      -0.08323538       4.34514938      -1.98007267
Cr       6.68799000       4.49536000       4.49974000       1.83846690      -3.03171525       0.50993895
Cr       6.83409000       1.24631000       4.50956000       0.45375069       2.41280101      -0.55780364
O        1.44161000       1.36993000       1.09180000       0.25250234       0.15042720       0.33469008
O       10.70206000       4.51059000       3.80220000      -1.95193223       0.70970071      -1.55855584
O       10.47374000       1.50260000       3.72012000      -1.58762230      -0.17859693      -1.49363527
O        1.46721000       4.49704000       1.22867000       2.22112080      -0.56286280       1.03537306
O        6.83791000       3.96945000       0.89898000      -0.85278555       1.12852928      -0.56986403
O        5.29337000       1.72280000       3.52302000      -0.86099347      -1.83951187       0.06821160
O        5.31476000       4.27991000       3.37794000      -0.65237049       0.33814351      -1.38534402
O        6.50923000       1.36461000       1.10709000      -0.74821534       0.53943443      -0.22868945
O        9.53790000       0.09152000       1.22672000      -0.34021458      -0.17409013      -0.20056115
O        2.50868000       0.03136000       3.50258000      -0.27020527       0.06303054       0.67188974
O        4.44910000       2.96993000       0.98262000      -0.33936364      -0.59483551       0.78180870
O        7.44525000       2.73357000       3.43883000       1.48727345       1.38097165      -0.18489405
O        2.63530000       2.90928000       3.84767000       0.19496208      -0.08085649      -0.65265436
O        9.42349000       2.93755000       1.29305000      -0.51506159       0.84271637       0.93982658
O        7.54889000       5.81822000       3.37596000      -0.41278158      -0.07337979       1.25584902
O        4.20609000       5.76988000       0.89772000       0.11944973       0.22659220       0.69659952
Zn       2.63740000       2.77818000       1.36318000      -0.30951894       0.45193452       0.37353271
Zn       9.32549000       3.23211000       3.66774000      -0.83477806      -0.82976961      -0.10990772
Zn       7.60137000       5.69358000       1.34170000       0.46787432      -0.31369300       0.43961368
Zn       4.29872000       0.11259000       2.96489000       0.14751822      -0.15614776      -0.15810231
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.70163611 magmom=11.9999269 free_energy=-164.71279586 stress="-0.026626433263455596 -0.019643168800132327 -0.02370117932506034 -0.019643168800132327 -0.024925268320330245 0.0005328389760011159 -0.02370117932506034 0.0005328389760011159 0.003922036870605671" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.97082000       0.02694000       2.30556000      -0.88743387      -0.81267011       0.34829886
Cr       5.93242000       2.93975000       2.14125000       0.50199228      -1.20010271       2.04648407
Cr      10.02042000       1.69984000       0.08807000      -0.42722415      -3.25719534      -0.09969095
Cr       0.07244000       4.15858000       0.11235000      -0.19533782       3.09381056       0.23304885
Cr       6.76682000       4.44949000       4.52608000      -0.77152721      -1.72908620       0.19971619
Cr       6.83453000       1.39842000       4.53205000      -1.44260831      -1.99331837      -1.13747933
O        1.41779000       1.32599000       1.13764000       0.68031577       0.33626369       1.19569091
O       10.54391000       4.66658000       3.69648000      -0.32789402      -0.64000763      -0.63802764
O       10.26436000       1.47671000       3.75840000       0.55047814       0.31410696      -0.52197309
O        1.64600000       4.49059000       1.24578000      -0.45955479      -0.26999987       0.28403201
O        6.97406000       3.99339000       1.03336000      -1.67500601       1.10169887      -1.18333227
O        5.30378000       1.52478000       3.43051000       0.58892669       1.02991719       0.06456070
O        5.28004000       4.25349000       3.38019000       0.47041281      -0.58154276      -0.15073836
O        6.45870000       1.44631000       1.07226000       0.87521119      -0.35859039       0.28754146
O        9.60579000       5.79967000       1.08741000      -0.68115963       0.43714012       0.51541994
O        2.41160000       0.14763000       3.39604000       1.99888866      -0.00373273       1.61821964
O        4.42197000       2.78688000       0.96176000      -0.51115340       1.70388962       0.78907640
O        7.39072000       2.82239000       3.40360000       1.16960309       1.04522954       0.31021016
O        2.84618000       2.80872000       3.96787000      -1.21515333       0.77332738      -0.84536481
O        9.26286000       2.92056000       1.37012000       1.81183364       0.21743147      -2.03110884
O        7.48894000       5.78450000       3.57422000       1.25597269       0.51566995      -1.35925279
O        4.24468000       5.68547000       0.93031000       0.39370996       0.64312193       0.38594499
Zn       2.60678000       2.76632000       1.37778000      -0.65437704       0.59132976       0.41508186
Zn       9.26820000       3.27064000       3.78154000       0.21122078      -1.11948426      -0.75622611
Zn       7.62922000       5.79004000       1.35808000       0.57295232       0.16549469       0.57035164
Zn       4.38934000       5.84284000       2.97001000      -1.83308842      -0.00270139      -0.54048351
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.50366531 magmom=11.9997604 free_energy=-165.51918291 stress="-0.05485105491435717 -0.004305916164570712 -0.00803652718610435 -0.004305916164570712 -0.04589575483462204 -0.0053337923354124135 -0.00803652718610435 -0.0053337923354124135 -0.033641309179188346" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.97080000       5.79281000       2.31559000       0.53746976       0.57845841      -0.60471197
Cr       5.91366000       2.94154000       2.17138000       2.09736230      -1.12753455       0.19964019
Cr      11.81967000       1.61881000       4.64267000       3.63191515      -3.02252187       0.25593711
Cr      10.14543000       4.18501000       0.05095000       1.97453894       4.66813255      -0.67398741
Cr       6.82348000       4.34547000       4.55326000      -0.98848526       3.18757479       1.48295521
Cr       6.76808000       1.41006000       4.50911000       0.97336752      -2.01271030       0.58631247
O        1.38049000       1.33499000       1.29575000       0.29871472       0.87928082      -0.46434290
O       10.40632000       4.70215000       3.48947000       0.17827965      -1.92543635       1.97216589
O       10.39897000       1.47745000       3.79209000      -2.50976441       0.20298633      -1.97902335
O        1.63349000       4.47030000       1.24764000      -0.65130758       0.11084086      -0.89051207
O        6.69842000       4.21779000       0.94834000       0.10937302      -0.15440378       0.22228280
O        5.42757000       1.50931000       3.33529000      -1.10650457      -0.35693705       0.06529462
O        5.37890000       4.11620000       3.37131000      -1.60417358       1.64492637       0.68185087
O        6.51038000       1.56304000       1.01043000       0.87031511      -0.09172425       0.10489451
O        9.56803000       5.76228000       1.10505000      -0.43092425       0.52496386       0.39349180
O        2.51441000       0.24112000       3.53321000       0.18224656      -1.68700398      -0.37716305
O        4.37421000       2.88863000       1.09471000      -0.25386878      -0.11951790      -0.95918671
O        7.48787000       3.04179000       3.42134000      -0.87031766      -2.47149052      -1.32980545
O        2.76075000       2.85096000       3.81789000      -0.90161887       0.07485308      -0.53132590
O        9.48715000       2.94610000       1.03274000      -1.45326851      -0.12159353       2.12906997
O        7.59751000       5.79040000       3.64506000       0.05239010       1.02930408      -1.26048885
O        4.37892000       5.78377000       0.98114000      -0.26640550       0.02701000      -0.59955410
Zn       2.53634000       2.78849000       1.41910000      -0.26186648       0.18378727       0.90885149
Zn       9.21927000       3.25880000       3.88111000       2.20190562      -0.59620978       0.02000652
Zn       7.68930000       0.05571000       1.41457000      -0.59651142      -0.14046704       0.67880964
Zn       4.40594000       5.71308000       2.94807000      -1.21286156       0.71543247      -0.03146132
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.66224367 magmom=12.000045 free_energy=-165.67653984 stress="-0.05881836018986803 0.008264687593174497 -0.016833757121317246 0.008264687593174497 -0.032637242755352534 0.002199379802609088 -0.016833757121317246 0.002199379802609088 -0.025502793980102998" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.99765000       5.70395000       2.32161000      -1.85592004       2.28815899      -0.49800168
Cr       5.97286000       2.87852000       2.21620000      -0.89971522       1.18124361      -1.16297334
Cr       1.79569000       1.51767000       4.50686000      -0.74938135       1.59729255       2.12008454
Cr      11.90031000       4.36068000       4.60682000       0.44103822      -1.75168514       2.42998995
Cr       6.80147000       4.39360000       4.60973000      -0.48922679      -0.04961969      -2.38258160
Cr       6.75505000       1.28620000       4.51369000       2.34246514       3.42610473      -0.66478896
O        1.33080000       1.40187000       1.34869000       0.57854478      -1.04685108      -0.92229201
O       10.42091000       4.50091000       3.54050000       0.41766064       1.54960984      -0.75726425
O       10.42547000       1.46766000       3.63618000       0.05002411      -1.06680826       0.05616354
O        1.46536000       4.49433000       1.12097000       1.79349933      -0.59778021      -0.23475518
O        6.50033000       4.42644000       0.93893000       2.27989914      -0.76563207       1.68416841
O        5.42978000       1.52487000       3.28539000      -1.38703519      -1.15921927       0.52093348
O        5.33771000       4.21688000       3.50952000       0.26316508      -0.62928573      -0.46566366
O        6.71172000       1.71473000       0.88837000      -1.03942801       0.31541192      -0.64826319
O        9.55277000       5.81110000       1.18880000       0.22741497      -0.09940310      -0.68311304
O        2.61442000       0.04139000       3.61705000      -0.67656544      -0.91468030      -1.48959159
O        4.30872000       3.03371000       1.12108000       0.60074137      -0.85109099      -0.48886715
O        7.44952000       2.91837000       3.31223000       1.25239987      -0.07263734       1.89138434
O        2.46705000       2.92704000       3.56392000       1.14304502      -0.00750414      -0.51217397
O        9.56098000       2.91664000       0.97915000      -0.49476736       1.00335716      -0.60803453
O        7.66922000       0.04485000       3.52634000      -0.75455199      -1.25721994      -0.06156840
O        4.46034000       0.05219000       0.90559000      -1.85254244      -1.02866211       2.14832680
Zn       2.45584000       2.83576000       1.50547000       0.36860453       0.74138306       0.76351140
Zn       9.24658000       3.20019000       3.98792000      -0.34739437      -2.12517798       0.10953494
Zn       7.71535000       0.17158000       1.51392000      -0.65933640      -0.29358311       0.36018525
Zn       4.36405000       5.60991000       2.91234000      -0.55263760       1.61427858      -0.50435008
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.13719184 magmom=11.9998492 free_energy=-166.15533016 stress="-0.034971836489551655 0.0030507553827363904 -0.0202858324906597 0.0030507553827363904 -0.01500306291324957 0.011351421343870854 -0.0202858324906597 0.011351421343870854 -0.04116875254181714" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95697000       5.75043000       2.31562000      -0.83670183       0.47920783      -1.20992094
Cr       5.98743000       2.87898000       2.20374000      -0.61019654       0.63241291       0.74847351
Cr       1.85636000       1.52078000       4.46229000      -0.03032703       1.46486402       1.23349697
Cr       1.76690000       4.43122000       4.61933000       0.89161264      -3.32846291       1.52421826
Cr       6.75038000       4.47870000       4.59353000       1.17357036      -1.77516637       0.74649858
Cr       6.84829000       1.30132000       4.48044000      -1.57267135       2.18447812       0.56096108
O        1.36519000       1.28093000       1.17706000       1.58685064       0.95521463      -0.54232108
O       10.49095000       4.51902000       3.51541000      -1.75248399      -0.39065892      -0.66181707
O       10.51145000       1.29100000       3.56173000      -0.72371833      -0.17440163      -0.05263786
O        1.53300000       4.46730000       0.99307000       0.38050825       0.51382516       0.46735528
O        6.69213000       4.41140000       1.14991000      -0.88190159      -0.12935501      -0.85240361
O        5.29452000       1.40310000       3.34534000       0.86995084       0.78148012       0.03847192
O        5.34218000       4.17771000       3.53978000      -0.40796173      -0.13194575      -0.92488070
O        6.70735000       1.85421000       0.75982000       0.28772408      -2.21342912       1.41871590
O        9.59405000       5.82651000       1.14382000      -1.32885109       0.31046083      -0.34812141
O        2.55346000       5.66166000       3.43132000      -0.73678233       1.75945664      -0.06281147
O        4.41592000       2.99418000       1.05589000      -0.64199655      -0.63449075       0.04251598
O        7.46651000       2.77909000       3.42604000       0.29912651       1.03974859      -0.59547777
O        2.40032000       2.93898000       3.43069000       1.05556197      -0.36906298       1.69203518
O        9.50152000       2.98353000       0.86894000      -0.46729037      -0.19164112      -0.36116220
O        7.57461000       0.00684000       3.49180000       0.27270529      -0.87229443       0.80297885
O        4.27288000       5.84250000       1.00222000       0.46997815       0.12506153      -1.36201171
Zn       2.40914000       2.90124000       1.59206000       0.82780796      -0.51497191      -1.23364444
Zn       9.27363000       3.07200000       4.08762000       1.31238666       0.17543613      -0.31698514
Zn       7.69698000       0.25185000       1.60267000      -0.08803771      -0.32056161      -1.07673375
Zn       4.31622000       5.60034000       2.86113000       0.65113708       0.62479602       0.32520764
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.30805152 magmom=12.0000298 free_energy=-166.31096186 stress="-0.02000034468983808 0.010532168002535367 -0.005211970953508499 0.010532168002535367 -0.03828104713534964 0.010033590411507271 -0.005211970953508499 0.010033590411507271 -0.02803855924296858" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87175000       5.82499000       2.25849000      -1.11086377      -0.56388030      -0.35552408
Cr       5.95996000       2.91711000       2.22628000       0.82152518      -0.84420026      -0.21998639
Cr       1.88353000       1.58367000       4.47548000      -0.53351931      -2.37489900       0.20574060
Cr       0.05735000       4.35238000       0.05488000      -0.45999393       1.24723191      -2.76593568
Cr       6.75673000       4.51129000       4.62541000       0.85294618      -3.69741326       0.50136550
Cr       6.83868000       1.38532000       4.46759000      -0.98806378      -0.38478226       0.93805784
O        1.60021000       1.30712000       0.90028000      -0.34734073      -0.08409966       1.35829272
O       10.35471000       4.49400000       3.38024000       0.86480663      -0.34899722      -0.21769975
O       10.50433000       1.16120000       3.54735000      -0.86611431       2.01033146      -0.36965704
O        1.61585000       4.55879000       0.95710000      -0.12385253      -0.11571287       0.40912296
O        6.68327000       4.29965000       1.15606000      -1.03892115       0.10861409      -1.19761427
O        5.37405000       1.43364000       3.36542000      -0.30810342      -0.35077789      -0.90498053
O        5.34339000       4.05740000       3.43092000      -1.13298185       1.80328462       0.64625544
O        6.70573000       1.62618000       0.92098000      -1.15881636       1.10452599      -0.37947704
O        9.48129000       5.84414000       1.04352000       0.43679490       0.42496177       0.36172301
O        2.39792000       5.71969000       3.25225000       2.12403505       0.13047051       2.02977926
O        4.47996000       2.86320000       1.00552000      -1.61315538       0.09765334       0.58211873
O        7.45233000       2.83074000       3.46639000       1.53825241       0.98712152      -0.65544238
O        2.56792000       2.91774000       3.58855000       0.89373914       0.97757695      -1.64708367
O        9.35814000       2.97588000       0.68097000      -0.95175326      -0.92298297       1.59890131
O        7.56332000       5.69817000       3.59971000       0.89579684       2.32057807      -1.20102010
O        4.18349000       5.80383000       0.83972000       0.25940350       0.67390248       1.07294834
Zn       2.40726000       2.93295000       1.61803000       0.80073087      -0.42037611      -0.22978766
Zn       9.35634000       2.95614000       4.17313000       0.27288725       0.14167565      -0.37869140
Zn       7.66425000       0.29507000       1.63605000       1.10513445      -2.42166918       0.44026211
Zn       4.30717000       5.64150000       2.82891000      -0.23257263       0.50186264       0.37833215
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.24061259 magmom=11.9998953 free_energy=-166.24366565 stress="-0.003227860794409615 0.008119280534442311 -0.026115492459943407 0.008119280534442311 0.001377727649588232 0.0016150267931808783 -0.026115492459943407 0.0016150267931808783 -0.014067375554853684" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.88601000       0.00227000       2.19731000       2.53362458       0.95196869       2.98108602
Cr       5.94952000       2.91574000       2.26037000      -0.92299561       1.35791518       0.23786803
Cr       1.91318000       1.56185000       4.49785000       0.08558889      -0.66487267      -0.29536207
Cr       0.08921000       4.29925000       0.03643000      -1.01730383       0.17081935      -2.64309018
Cr       6.80428000       4.42057000       4.65591000      -1.87974172       0.73285994      -2.25129954
Cr       6.76498000       1.41533000       4.51225000       0.47624397      -0.61025596      -0.74881870
O        1.66837000       1.36557000       0.82436000      -1.13889403       0.02891042       1.08726559
O       10.45861000       4.45535000       3.19654000       0.17318690      -0.49907271       0.95231717
O       10.42318000       1.36524000       3.42758000       0.61275123      -0.46510623      -1.41804437
O        1.59112000       4.66129000       0.94875000       0.10817818      -0.84932273       0.30830570
O        6.47625000       4.20655000       0.94215000       2.65655464       0.41959275       1.51173670
O        5.44909000       1.46357000       3.21266000      -0.61127783      -0.80699220       1.14303107
O        5.24000000       4.24616000       3.42051000       1.64373250      -1.34841437      -0.36058330
O        6.50494000       1.57705000       1.00727000       1.25318698      -0.22823558      -0.54917408
O        9.48332000       0.05438000       0.99240000      -1.06901127      -0.17893272      -0.43744271
O        2.44106000       0.00476000       3.39340000      -0.64342567       0.06633118      -0.00931168
O        4.33744000       2.79953000       1.04332000       0.15447464       0.74867704      -0.09272932
O        7.55976000       3.01949000       3.40715000      -0.77018603      -0.74858933       0.35456419
O        2.81408000       3.00690000       3.54511000      -1.48342436      -0.34701619       0.49764756
O        9.16554000       2.84063000       0.75648000       2.60910635       0.85328498       0.17619428
O        7.68831000       5.77698000       3.58341000      -0.76270983       0.98575805       0.45168457
O        4.17660000       0.00237000       0.79195000       0.28874493      -0.60709963       0.86768861
Zn       2.45418000       2.93999000       1.62356000       0.02416842       0.22506261       0.08175560
Zn       9.44948000       2.84716000       4.24376000      -1.51748035       0.54480704      -1.36629394
Zn       7.66603000       0.21158000       1.68665000       0.05817280      -0.66594900      -0.23567664
Zn       4.30849000       5.72101000       2.81788000      -0.86126448       0.93387210      -0.24331860
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.49522922 magmom=11.9999864 free_energy=-165.51276304 stress="-0.028230430692101634 0.018439277515639056 -0.0007650268229403938 0.018439277515639056 -0.03553000901459665 -0.02230380196295522 -0.0007650268229403938 -0.02230380196295522 -0.049008755864127514" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.81720000       0.03626000       2.26145000       2.10414537      -0.55027497      -1.20488837
Cr       5.91245000       2.95924000       2.31627000      -0.04262952      -0.18836179      -2.83764510
Cr       1.96272000       1.55686000       4.51586000      -1.76886352      -0.47457219      -0.00370570
Cr       1.84610000       4.21627000       4.53666000      -0.40457425       3.33217160       1.41351748
Cr       6.77286000       4.36801000       4.55026000       2.27595161       1.59123307       1.50724323
Cr       6.68499000       1.38350000       4.54371000       1.03366479       0.49323664       1.16919227
O        1.45480000       1.43259000       1.00807000       1.92369514      -0.42158824       0.51618052
O       10.69294000       4.41936000       3.18617000      -1.64212337      -1.07209085       1.50599344
O       10.52256000       1.53572000       3.03429000      -1.01332579       1.74107386       2.92689237
O        1.50229000       4.63493000       0.96808000       0.21502355      -0.39362729      -0.30858805
O        6.63628000       4.16892000       0.94484000       0.33005172       0.58135503       0.54280582
O        5.42455000       1.43446000       3.20695000      -0.59508425       0.69823158       0.51463388
O        5.40979000       4.30511000       3.40435000      -2.34483446       0.93497315      -0.97624093
O        6.43895000       1.63282000       0.91584000       1.94738723      -0.21765068       0.52672278
O        9.41801000       0.05845000       0.91856000      -0.14671717      -0.32497906       0.40404552
O        2.41098000       0.12285000       3.50774000       1.04073501      -1.48940652      -2.25475600
O        4.28557000       2.92606000       1.06358000       0.80779775       0.19999034      -0.28393473
O        7.51022000       3.07879000       3.37346000       0.31463149      -1.53002398       0.29458954
O        2.74640000       3.02153000       3.56009000       0.81500243      -1.35439316      -0.76523451
O        9.42899000       2.87310000       0.85607000      -0.71820519       0.27003253      -1.28396271
O        7.67017000       0.13123000       3.65880000       0.21672016      -1.78993087      -1.03596140
O        4.28788000       0.00114000       0.87255000      -0.70149503      -0.12116429       0.33436436
Zn       2.50710000       2.96197000       1.62878000      -1.10219460       0.56208183      -0.10508263
Zn       9.47784000       2.74368000       4.27353000      -0.84567279       0.36625992      -0.10027208
Zn       7.67284000       0.04479000       1.74527000      -0.83346690      -0.18876495      -0.79614297
Zn       4.27121000       0.00658000       2.80255000      -0.86561939      -0.65381070       0.30023397
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.39042089 magmom=12.0000663 free_energy=-165.40722212 stress="-0.021830421562721133 -0.01170605268265315 0.00415361635140894 -0.01170605268265315 -0.02225831451228726 -0.0015794349681225856 0.00415361635140894 -0.0015794349681225856 -0.043132483574435145" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.85000000       0.05724000       2.27885000       0.86577287       0.06829816      -0.29839433
Cr       5.90884000       3.00563000       2.24242000       1.22558864      -0.79789186      -0.26828368
Cr       1.95867000       1.56413000       4.56507000      -0.96883169      -2.33800320      -0.80810139
Cr       1.85863000       4.22059000       4.43021000       0.92854515       1.94944278       0.63983165
Cr       6.80538000       4.42331000       4.47361000       1.06742284      -0.10645092      -0.16183709
Cr       6.65691000       1.36665000       4.58928000       2.01428701       1.25352396       0.54866334
O        1.47934000       1.43287000       1.16377000       0.71925343      -0.45344883      -1.73111702
O       10.63411000       4.36755000       3.42347000      -1.78189597       0.78378434      -0.77355238
O       10.52303000       1.79871000       3.07058000       0.50501604      -2.10442664       1.23114428
O        1.41049000       4.54925000       0.94291000       0.97792010       0.25852967       0.60668119
O        6.91369000       4.18463000       1.08058000      -2.10172802      -1.37898627      -1.43026983
O        5.30343000       1.55476000       3.40245000      -0.51764012       0.85645307      -0.84878773
O        5.32996000       4.43437000       3.27487000       0.29082263      -0.53633221       0.50019524
O        6.70586000       1.61831000       0.94257000      -1.46284597      -0.52474645       0.87604668
O        9.39299000       5.83600000       0.92616000       0.83027358       0.48389938       0.07600987
O        2.43186000       0.03667000       3.29131000      -1.16094749       0.17590945       1.09649950
O        4.43581000       3.08073000       1.00879000      -1.57640656      -1.23532221       0.41211328
O        7.42595000       2.91527000       3.40382000       0.56465647      -0.18922206       0.88469112
O        2.75891000       2.86733000       3.47241000       0.49632869       1.01573229       1.09587001
O        9.56418000       2.95187000       0.79810000      -1.13140494      -0.63581763       0.21441018
O        7.59292000       0.06848000       3.67052000       0.60830133      -0.69298984      -0.85104788
O        4.36937000       5.77069000       0.92771000      -0.46496108       1.14262944      -0.08075842
Zn       2.51054000       3.01707000       1.62195000      -0.15115862       0.46770640      -0.96223357
Zn       9.45532000       2.65657000       4.30277000      -0.95997461       1.14249279       0.29532024
Zn       7.63318000       5.71803000       1.75999000       0.48422064       1.75250344      -0.55523939
Zn       4.19090000       0.12075000       2.80209000       0.69938566      -0.35726704       0.29214613
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.78228611 magmom=11.9999888 free_energy=-165.79416337 stress="-0.008892697892998739 -0.020846991471715776 -0.0012808950919376693 -0.020846991471715776 -0.006711640433643757 0.008101072966299522 -0.0012808950919376693 0.008101072966299522 -0.030981114557279654" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.91529000       0.08039000       2.25841000       0.12697572      -0.95844636       0.30942615
Cr       5.97862000       3.00094000       2.15550000      -1.40383615      -1.59070738       3.57645213
Cr       1.91019000       1.51588000       4.59890000       0.10629079      -0.10242151      -0.20380403
Cr       1.91302000       4.26720000       4.39112000      -1.72464190       0.09635521       0.10027819
Cr       6.87480000       4.47619000       4.42966000      -1.68485075      -2.26018948       0.88448439
Cr       6.73408000       1.40864000       4.62578000      -0.57673680      -0.17512272      -0.01754259
O        1.62878000       1.32002000       0.93800000       0.07492347       0.15428607       0.63091751
O       10.33749000       4.60587000       3.48698000       0.99038765      -0.36755953      -0.04050406
O       10.64606000       1.56872000       3.33552000      -1.12777699      -0.55030066      -0.83102782
O        1.44764000       4.56163000       1.01776000       0.35092591       0.13302115       0.31433922
O        6.79332000       4.03394000       0.92179000       0.05335339       2.06576796      -0.84249261
O        5.20191000       1.79693000       3.53847000       0.37198387      -1.31708793      -1.19959277
O        5.31498000       4.47041000       3.24634000       1.25988748      -0.44081865       0.25692856
O        6.68126000       1.49744000       1.15522000      -0.69447035      -0.47317565      -0.72167210
O        9.56649000       5.83883000       1.00118000      -2.23463068       0.20124871      -0.69566804
O        2.28379000       5.80749000       3.25310000       3.10415186       0.51764037       1.44342074
O        4.42239000       2.99622000       1.00626000      -0.49810912       0.04146377       0.38379633
O        7.41113000       2.78028000       3.57275000       1.66952750       1.39520308      -1.73447229
O        2.86361000       2.84417000       3.51767000      -1.49855966       1.29360458       0.17836817
O        9.43739000       2.89376000       0.77336000       0.39388416      -0.22683171      -0.26693699
O        7.61725000       5.81611000       3.56717000       0.73232516       1.24997426       0.20275754
O        4.37920000       5.78314000       0.89532000      -0.28253794       0.84973406       0.41680686
Zn       2.49642000       3.08900000       1.57350000       0.29506799      -0.80027898      -0.09461031
Zn       9.38070000       2.62938000       4.35516000       0.44539601       0.48446601      -0.64803018
Zn       7.60098000       5.62523000       1.72580000       0.87902240       0.70893487      -1.81754704
Zn       4.14169000       0.21402000       2.82339000       0.87204698       0.07124046       0.41592504
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.29382916 magmom=12.0000029 free_energy=-165.30807083 stress="-0.027433575287132292 -0.004821956692978353 -0.004549114470513687 -0.004821956692978353 -0.045568002130467744 -0.012180737951509623 -0.004549114470513687 -0.012180737951509623 -0.038575444372131486" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96090000       0.03088000       2.23040000       1.70170097      -0.64183698       0.05182198
Cr       5.97969000       2.92234000       2.25250000       0.11170703      -0.47492908      -0.93708031
Cr       1.88927000       1.50199000       4.65270000       0.32743905      -0.56816719      -0.98361077
Cr       1.87988000       4.28464000       4.39346000      -2.93905167       1.90577466       1.88131354
Cr       6.84273000       4.47345000       4.42764000       0.34618206       1.16856492       2.51072248
Cr       6.78342000       1.42401000       4.62187000       0.32743053      -0.14233849      -1.65218083
O        1.70394000       1.27990000       0.78622000      -0.05104533       0.79858480       1.72983678
O       10.34414000       4.80066000       3.48869000       0.69355638      -3.07033669       0.85638790
O       10.64188000       1.25412000       3.43775000      -1.41763818       3.31538997      -0.07186907
O        1.45783000       4.59971000       1.07437000      -0.06318958      -0.93903178      -0.52195049
O        6.64097000       4.15191000       0.68736000       1.24942612      -0.23368303       2.35529924
O        5.26899000       1.75951000       3.48745000       0.15859012      -1.27470539       0.47157081
O        5.55822000       4.38715000       3.25080000      -2.03561966       1.04331875      -1.11366254
O        6.48597000       1.34900000       1.23047000       0.68467223       1.04549860      -0.79983857
O        9.49165000       0.03202000       1.03107000      -0.29638464      -0.10279719       0.08460335
O        2.49894000       5.78087000       3.43962000      -0.82795203       0.71084692      -0.93465632
O        4.38361000       2.86556000       1.08971000      -0.15646463       0.83132621      -0.05828203
O        7.54658000       2.90591000       3.48886000      -0.03772475      -0.20290351      -0.96462408
O        2.71802000       3.03006000       3.58660000       0.45709404      -1.85062757      -1.75722489
O        9.34790000       2.81538000       0.69551000      -0.36027332       1.14164818       0.71814530
O        7.74490000       0.10864000       3.55955000      -1.22822843      -0.13651449       0.13767671
O        4.33736000       5.82252000       0.87994000      -0.27701619      -1.35702573       0.36830021
Zn       2.49788000       3.11595000       1.51679000       0.36013839      -1.08300895       0.06882340
Zn       9.31608000       2.63497000       4.39467000       0.99036044      -0.27692313      -0.62420289
Zn       7.59895000       5.58435000       1.61087000       0.42351541       0.65395555      -0.18839522
Zn       4.16521000       0.30570000       2.86390000       1.85877566      -0.26007936      -0.62692367
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.36962393 magmom=11.9997549 free_energy=-165.38129235 stress="-0.05883766735588107 -0.015154223488716633 -0.03820598977373369 -0.015154223488716633 -0.0239613613640367 -0.00015258787753245938 -0.03820598977373369 -0.00015258787753245938 -0.034880413797385004" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.86937000       5.79928000       2.21784000       0.45609534       2.70292001       1.86514930
Cr       5.96128000       2.81614000       2.33328000       0.17456955       2.97209967      -2.01403214
Cr       0.12741000       1.50021000       0.05522000      -1.33690187       1.48040130      -2.53781403
Cr       1.73535000       4.34381000       4.47715000       2.66555623      -1.82344507       0.89036001
Cr       6.82638000       4.54901000       4.50206000       0.48190786      -2.46466815       0.24277953
Cr       6.81611000       1.38690000       4.56783000       0.49977949       1.30650015       0.73370402
O        1.67839000       1.40554000       0.94928000      -0.56116660      -0.83185638       0.74686547
O       10.56262000       4.53462000       3.52685000      -3.75956303       0.43902115      -1.91677121
O       10.44574000       1.44133000       3.42519000       1.20320630      -1.75950163      -0.81493582
O        1.37310000       4.50607000       1.02592000       0.70556112      -0.23225643       0.29476455
O        6.63318000       4.20289000       0.85610000      -0.55778184      -1.62699235      -0.46428101
O        5.43044000       1.54655000       3.47313000      -0.73640747       1.31549479       0.73553616
O        5.53043000       4.43302000       3.15479000      -0.57509188      -0.04730307       0.65951102
O        6.46251000       1.44237000       1.10217000       1.73535843       0.03534003       0.59151515
O        9.43482000       0.05509000       1.09894000       0.96555064      -0.33621428      -0.14621832
O        2.53806000       0.00286000       3.49961000      -0.96103173       0.66421877      -0.92861301
O        4.40812000       2.88660000       1.14349000      -0.12083730       0.01499690      -1.31394807
O        7.62901000       3.02228000       3.23716000      -0.38658859      -0.43119796       1.85262719
O        2.53311000       3.01760000       3.41298000       0.19748793      -0.16915585       1.68223000
O        9.27825000       2.87795000       0.71760000       0.71222300       0.04043466       0.73387689
O        7.65587000       0.13809000       3.63010000       0.50439223      -0.67431886      -1.54027947
O        4.26688000       5.77598000       0.87036000      -0.34497563       0.57617664       0.82653270
Zn       2.52298000       3.07998000       1.46554000       0.20714779      -0.35269031       0.45523258
Zn       9.29316000       2.62860000       4.40149000       0.05823130       0.56597315      -0.66941737
Zn       7.61235000       5.58829000       1.48442000       0.45184841       1.58180000       1.07583170
Zn       4.28445000       0.36797000       2.87146000      -1.67856970      -2.94577687      -1.04020581
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.46303713 magmom=12.0001182 free_energy=-165.48176197 stress="-0.04834169540017794 -0.007378003958201311 -0.01721606724371446 -0.007378003958201311 -0.022490302393757166 0.008091624082947049 -0.01721606724371446 0.008091624082947049 -0.02275525401924527" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92600000       0.03441000       2.30511000      -2.40179903      -1.63023074      -0.73296425
Cr       5.96400000       2.87329000       2.31663000      -0.92762254       1.38756354       0.42132844
Cr       0.06999000       1.56904000       0.02169000      -0.30434512      -0.89286756      -0.27067096
Cr      11.84301000       4.29969000       4.57647000      -0.40739372       1.14761827      -1.22752974
Cr       6.83107000       4.53373000       4.55893000      -0.38407847      -1.98120111      -1.74955052
Cr       6.88685000       1.38565000       4.56651000       0.49703418       0.84686016       0.28994787
O        1.47197000       1.42589000       1.20032000       0.80217860       0.02770662      -1.90572662
O       10.38298000       4.32976000       3.33677000       0.68888330       1.20406268       0.89341315
O       10.48539000       1.36313000       3.28339000      -1.17324584       0.74518197       2.43604610
O        1.34773000       4.42390000       0.99991000       1.59480286       0.57662852       0.61862313
O        6.57639000       4.00523000       0.99702000       1.49940926       2.70709433      -1.11178561
O        5.41599000       1.60656000       3.53519000      -1.43424612       0.53263637      -1.03788549
O        5.37170000       4.43814000       3.25222000      -0.07409778      -0.83192782       0.74442807
O        6.72764000       1.54372000       1.04364000      -0.54718546      -1.44208590       0.64402475
O        9.55674000       0.02329000       1.13713000      -1.44963543      -0.15215914      -1.28530083
O        2.33923000       0.16697000       3.41964000       3.17936689      -1.17383972       1.26741478
O        4.47181000       2.93741000       0.98500000      -1.31869415      -0.29402231       0.62329929
O        7.53273000       3.04144000       3.29362000       0.71160298      -0.61932234       1.77769783
O        2.38144000       2.92910000       3.52693000       1.31471765       0.46526596      -0.45342716
O        9.35200000       2.93548000       0.87412000      -0.95441008      -0.51378562       0.00274909
O        7.59265000       5.81575000       3.50754000       0.30262354       0.37106488       0.26180807
O        4.19643000       0.02037000       0.93478000       0.55494294       0.25579068      -0.15334991
Zn       2.56847000       3.01682000       1.43783000       0.33502165      -0.07832268       0.61679154
Zn       9.28869000       2.64518000       4.35932000       1.11584007       1.15438659      -1.74673505
Zn       7.63897000       5.66824000       1.40269000       0.02135386      -0.15074172       0.91393845
Zn       4.35888000       0.28604000       2.82061000      -1.24102406      -1.66135388       0.16341559
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.72391822 magmom=11.9996711 free_energy=-165.7404547 stress="-0.012336218930801165 0.003560526770857247 0.007754766302728963 0.003560526770857247 -0.029566026020494036 -0.005798974488443615 0.007754766302728963 -0.005798974488443615 -0.0036790778703640913" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.03482000       0.04150000       2.38729000      -0.51223002      -1.22634007      -2.21948719
Cr       5.93670000       3.03987000       2.30657000      -0.03440083      -1.53507160      -0.26790522
Cr       1.76253000       1.62588000       4.62175000       0.62440676      -2.37735380      -0.90937320
Cr      11.79899000       4.24524000       4.61197000       1.38337579       2.05847496       0.93683192
Cr       6.79995000       4.45598000       4.53421000       0.16500080       1.14311143       0.01680327
Cr       6.96649000       1.37831000       4.58732000      -0.86874209      -0.18949446      -0.33712631
O        1.32762000       1.41046000       1.10483000       1.85319742       0.14560657       1.42948354
O       10.32510000       4.42759000       3.33241000       1.07087719       0.15940486       0.98452665
O       10.40368000       1.33378000       3.55869000       0.23997598      -0.41494732      -0.18546245
O        1.47552000       4.51217000       1.04156000      -0.28059950      -0.24289646       0.12166100
O        6.68989000       4.21650000       0.93107000      -0.82633171      -0.67816488       0.30255014
O        5.20413000       1.78501000       3.45487000       0.87768338      -1.80120018      -0.28239873
O        5.25970000       4.28795000       3.50481000      -0.34215621       1.35012363      -0.80276333
O        6.80405000       1.48774000       1.05897000      -2.07444142       1.74140017      -0.44608067
O        9.52096000       5.80065000       0.98422000      -0.19559452       0.58228814       0.87112468
O        2.54791000       0.15514000       3.43401000      -1.47560729      -0.73730654      -0.00161379
O        4.42254000       2.91424000       0.93741000       0.45429512       0.26614662       2.04010742
O        7.40902000       2.92927000       3.64169000       1.21379029      -0.24995320      -2.75529458
O        2.49861000       2.91468000       3.59062000      -0.07060405      -0.05636536      -0.73733356
O        9.28251000       2.91756000       1.02261000       0.15662372       0.80714973      -1.13840754
O        7.60035000       5.73563000       3.45906000      -0.37162846       0.60467732       0.61463531
O        4.30363000       0.14835000       0.86683000      -0.10891590      -0.88387983       0.19997197
Zn       2.61801000       2.94913000       1.44383000      -1.38483860       0.01791739       0.48249186
Zn       9.34431000       2.71949000       4.23913000      -0.11927548       1.57852290      -0.04904381
Zn       7.67223000       5.74156000       1.36845000       0.75178821      -0.30825284       1.08732717
Zn       4.36888000       0.10368000       2.78699000      -0.12564860       0.24640283       1.04477543
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.77870673 magmom=11.9999964 free_energy=-165.78953321 stress="-0.04389006505093549 0.007168671818631996 -0.03017198014402583 0.007168671818631996 -0.030552508602677025 -0.008938399733263665 -0.03017198014402583 -0.008938399733263665 -0.015956711936811706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.98425000       5.79128000       2.34828000       1.19571846       1.58246075      -1.28932062
Cr       5.88836000       3.10275000       2.32045000       0.77114667      -2.08886448       0.40442968
Cr       1.76846000       1.64086000       4.54626000       1.65491973      -2.26632725      -0.17815805
Cr      10.08256000       4.22589000       0.00514000       3.31595436       1.98687424       1.42773957
Cr       6.78450000       4.45792000       4.51135000       0.70664396      -1.30654131       0.79182366
Cr       6.96509000       1.33641000       4.55722000      -2.46386955       1.93851888       0.71151304
O        1.38006000       1.44253000       1.10287000       0.07599358      -0.45144172       1.34638567
O       10.51088000       4.55676000       3.58807000      -2.54611515      -0.80836411      -1.66551153
O       10.35552000       1.24862000       3.80457000      -0.69032043       0.06628651      -1.81439314
O        1.46578000       4.58208000       1.09244000       0.22747119      -1.18112415      -0.16107144
O        6.63718000       4.30538000       0.90603000       0.02774278      -0.47537672       0.94708959
O        5.24426000       1.68107000       3.31028000       1.07627970      -0.85457170       0.63306007
O        5.19036000       4.29348000       3.54300000       0.26920886      -0.06941694      -0.46808151
O        6.53335000       1.68098000       1.02720000       1.96017578      -0.76897901       0.43311767
O        9.53883000       5.80656000       0.98506000      -0.04021312       0.46014363       1.73076874
O        2.47173000       0.02043000       3.44952000      -0.22397298       0.18052329      -0.25141769
O        4.47934000       2.93245000       1.19213000      -2.06568006       0.64211199      -2.31830740
O        7.43407000       2.88013000       3.53724000       0.85447043       0.74366772      -1.24623234
O        2.60222000       2.92645000       3.51581000      -1.15155287      -0.25963571       0.89131908
O        9.20543000       2.99027000       0.98409000       0.83532536      -0.22339162      -0.56387867
O        7.54842000       5.83239000       3.51837000       0.56530051      -0.60041432      -1.64811636
O        4.38775000       0.02669000       0.84099000      -0.96750881       0.49103829       1.07532723
Zn       2.59856000       2.89326000       1.47133000      -0.72370802       0.31652933       0.34247715
Zn       9.38599000       2.86811000       4.12905000      -0.65449214       0.78811770       0.06044163
Zn       7.71846000       5.80398000       1.39553000      -0.76632572       0.74954805       0.52939715
Zn       4.37144000       5.80296000       2.80766000      -1.24259249       1.40862866       0.27959881
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.03876224 magmom=11.9998858 free_energy=-166.04862835 stress="-0.05980095812542767 0.003184953627304858 -0.04514342736688123 0.003184953627304858 -0.019893523177291893 -0.002495367956376561 -0.04514342736688123 -0.002495367956376561 -0.012787125566574738" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00616000       5.77785000       2.28273000       0.51825180       0.82994633       2.93944568
Cr       5.87856000       3.02930000       2.35147000       0.16522602      -1.36918328      -2.35753100
Cr       1.85370000       1.61834000       4.48141000      -2.56706107      -3.42023408       1.43772693
Cr       0.09472000       4.21755000       0.08124000      -2.77295538       3.19956427      -1.43442618
Cr       6.79856000       4.42628000       4.52765000       0.63818663       0.16887715       0.68098500
Cr       6.85175000       1.35224000       4.50673000       1.25963191       0.42077547       0.22365765
O        1.36544000       1.40944000       1.23716000       0.30801018      -0.27455400      -0.48211373
O       10.46557000       4.51651000       3.62973000       0.08158606       0.51188154      -1.51338280
O       10.35141000       1.18102000       3.72436000       0.59752278       1.20173587      -0.13127214
O        1.46371000       4.44573000       1.10870000       2.40162136      -0.07913044       0.94771684
O        6.53038000       4.27605000       1.00631000       0.77717809       0.56028209       0.06094201
O        5.49782000       1.46126000       3.34589000      -2.51725249       0.70362638      -0.28935167
O        5.23371000       4.26989000       3.50200000      -0.13359412      -0.29092795       0.11051421
O        6.51550000       1.72609000       1.00946000       0.62087428      -0.77428733      -0.18691639
O        9.58378000       0.01815000       1.22366000      -1.78787314      -0.42438691      -2.11907203
O        2.32641000       5.80360000       3.44736000       3.06974278       0.13952180       0.60116056
O        4.33253000       3.06057000       1.10590000       0.60357075      -1.07719010      -0.56418844
O        7.55008000       2.99433000       3.24613000      -0.17055461      -0.02592761       2.00837625
O        2.53542000       2.92430000       3.54156000       0.94376861       0.18435305      -0.63358075
O        9.25298000       3.00960000       0.87753000       0.67403629      -0.94679487      -0.08376471
O        7.55012000       0.05537000       3.43199000       0.15874367      -0.54382129       1.00378973
O        4.32655000       5.74978000       0.94508000       0.03174001       1.01948417      -0.94306636
Zn       2.53708000       2.85844000       1.51301000      -0.22288309       0.16752778       0.40778949
Zn       9.38663000       3.04076000       4.04497000      -0.40804078      -1.22146624       0.19069811
Zn       7.71925000       0.05311000       1.44864000      -1.02032306       0.25175862      -0.18097999
Zn       4.32048000       5.74913000       2.84627000      -1.24915348       1.08856960       0.30684372
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-167.04415289 magmom=12.0000154 free_energy=-167.04516819 stress="-0.0308881096487911 0.00244749248559251 -0.003480859224631123 0.00244749248559251 -0.021145848404081267 -0.0011075585094444539 -0.003480859224631123 -0.0011075585094444539 -0.02083123050025222" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.04473000       5.82253000       2.38505000       0.57254980       0.95424132      -1.73212319
Cr       5.91869000       2.89680000       2.28185000      -0.61037098       0.59518250      -1.27060824
Cr       1.83389000       1.50763000       4.49105000       1.24687928       0.56908536       1.12267608
Cr       0.14509000       4.27574000       0.09774000      -0.08181997       0.53287591      -1.06543874
Cr       6.84444000       4.40552000       4.53709000      -0.40910205       1.33339722      -0.56492911
Cr       6.79086000       1.36592000       4.50651000       0.11963991       0.68892943       1.06266948
O        1.35902000       1.31831000       1.22007000       0.91679830       0.15943159      -0.47663164
O       10.52046000       4.55960000       3.41589000      -0.43446395      -1.79339790       2.01206442
O       10.49267000       1.37102000       3.59611000      -1.46351286      -0.21112493      -0.70118251
O        1.63596000       4.39784000       1.13441000      -1.09608491       1.84903529      -0.27038853
O        6.54585000       4.32907000       1.10739000       0.23972436      -0.44258196      -0.47953571
O        5.35558000       1.41627000       3.35314000      -0.02115162       0.94067757      -1.01332764
O        5.27840000       4.15857000       3.48530000      -0.13064104       0.57316647      -0.71720612
O        6.57838000       1.61836000       0.89336000       0.07213355       0.67786944       0.18572191
O        9.50593000       5.79675000       1.15946000       0.49936771      -0.15747034      -0.38003524
O        2.58900000       5.79959000       3.52840000      -3.12143189      -0.10500350       0.44672657
O        4.30834000       2.99525000       0.89229000       0.81022252      -1.27864432       1.45675715
O        7.55709000       3.05897000       3.29081000      -0.29625272      -1.29860251       0.79984766
O        2.60611000       2.91504000       3.50908000       0.12762919      -0.78479756       1.14583437
O        9.40402000       2.90575000       0.78489000      -0.71012171       0.55060841       0.57292191
O        7.56234000       5.82143000       3.56606000       0.34960725      -0.69897933      -0.96638938
O        4.30432000       0.05844000       0.83920000      -0.18687089      -0.13515685       1.07343408
Zn       2.47799000       2.81591000       1.57512000       0.74916446      -0.56145326       0.16974609
Zn       9.36175000       3.14353000       3.98214000       0.51937595      -0.88396873       0.29534958
Zn       7.64757000       0.15776000       1.49870000      -0.12148586      -0.72070716       0.44595525
Zn       4.22451000       5.75751000       2.89133000       2.46021817      -0.35261216      -1.15190851
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.82383666 magmom=12.0001267 free_energy=-165.83492308 stress="-0.015522610476978444 -0.00324464089196626 0.007261642049295843 -0.00324464089196626 -0.03774785829155447 -0.0062290702975161035 0.007261642049295843 -0.0062290702975161035 -0.03698579489345648" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94137000       0.07574000       2.45719000      -2.88188538      -1.46619124      -2.39220770
Cr       5.94594000       2.79420000       2.14190000       0.31785202       1.71265484       1.08404891
Cr       1.84778000       1.43047000       4.53189000      -1.36217812       2.37388122       1.92758846
Cr       0.16683000       4.31004000       0.07877000      -0.24960829      -2.26524547       0.24244853
Cr       6.84214000       4.45020000       4.53384000      -1.63160351      -0.90486358      -0.41364535
Cr       6.76568000       1.38761000       4.51441000      -0.14230074      -0.58509075      -1.13488581
O        1.48095000       1.26151000       1.07778000       0.86128312       0.26733211       0.44200931
O       10.64341000       4.44092000       3.45522000      -0.36228200       0.85158409      -0.63670304
O       10.46966000       1.56489000       3.38426000       0.35836237      -1.16362040       0.55736264
O        1.59259000       4.68232000       1.08747000       1.65103262      -1.68264422       0.81096053
O        6.59888000       4.30415000       1.06358000       0.01287100       0.01237148      -0.29705747
O        5.14694000       1.58102000       3.20647000       1.58989649      -1.02374843       1.12603777
O        5.32553000       4.16931000       3.35308000       0.10625906       0.94696341       0.33990980
O        6.64971000       1.64955000       0.79730000       0.41531732       0.15707841       0.36910949
O        9.51713000       5.70290000       1.02559000      -1.06861407       2.04950910       1.64198741
O        2.42772000       5.75278000       3.60817000       2.01203994       0.44370650      -2.23424822
O        4.46146000       2.72273000       0.98078000      -2.55427491       2.69715852       0.93660189
O        7.44672000       2.91543000       3.49051000       0.60950462      -0.46511285      -1.32577839
O        2.69373000       2.76322000       3.66738000       0.45678701       0.76162788      -1.20772432
O        9.46608000       2.94015000       0.79593000      -0.66523797      -0.51163296       0.80505795
O        7.63497000       5.76103000       3.60136000       0.01816579       0.56134674      -1.53264283
O        4.26627000       0.08891000       0.86025000       0.05439623      -0.98149180       0.59004561
Zn       2.45924000       2.75055000       1.65017000       0.69284048       1.30499575       0.18179725
Zn       9.34316000       3.18879000       3.94234000       0.06928518      -0.83772708       0.14072600
Zn       7.55158000       0.22396000       1.57471000       1.29792767      -1.91560016       0.23609763
Zn       4.23023000       5.74781000       2.89139000       0.39416408      -0.33724112      -0.25689605
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.50718581 magmom=11.999881 free_energy=-165.52912195 stress="-0.006327620268817744 -0.009530417946290882 -0.019991959259776513 -0.009530417946290882 -0.002681425302445657 0.006371338070644752 -0.019991959259776513 0.006371338070644752 -0.018648547801852936" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.04334000       0.16716000       2.41749000      -0.35950232      -2.42961538      -1.83241582
Cr       5.97042000       2.80163000       2.07257000      -0.08114052       1.48614370       1.38743605
Cr       1.81870000       1.43572000       4.61991000       0.17756685       0.18081813       0.19701156
Cr       0.18093000       4.21781000       0.10569000       0.93951324       1.16164501      -0.79396508
Cr       6.74591000       4.50527000       4.53187000       1.22143935      -1.84068115       0.09097744
Cr       6.71605000       1.37088000       4.45183000       0.68629356      -0.34485310       1.78310184
O        1.67309000       1.25033000       0.98846000      -1.04922766      -0.46556057       0.58178099
O       10.72553000       4.45167000       3.48163000      -1.23227521       0.47110672      -0.60603666
O       10.43081000       1.56231000       3.25026000       0.35723272       0.36782780       1.48707321
O        1.63665000       4.66199000       1.08393000      -0.49685064      -1.22018636       0.00684230
O        6.63522000       4.25203000       0.85263000      -0.32559059       0.44877113      -0.17485669
O        5.30904000       1.57222000       3.27436000      -1.07970344      -1.20622950      -0.52182523
O        5.46976000       4.31930000       3.24140000      -0.18601208      -0.91628228      -0.46078618
O        6.77460000       1.74764000       0.77572000      -0.50883406      -0.98552428       0.36847149
O        9.45095000       0.03167000       1.14824000       1.02560625      -0.21367677      -0.44100423
O        2.47076000       5.72716000       3.37513000       0.42674177       1.11626650       1.38918716
O        4.28950000       2.79808000       1.16578000       1.09650643       0.47208485      -1.93598407
O        7.37688000       2.74516000       3.45442000       1.35393432       2.15192186      -1.26592881
O        2.80604000       2.75453000       3.68183000      -1.17467379       1.06390847       0.40378270
O        9.44666000       3.00716000       0.94848000      -0.06466857      -1.31930583       0.11428668
O        7.68355000       5.84081000       3.44000000      -0.77977289      -0.41242600       2.53851172
O        4.23714000       5.66321000       0.93811000       0.14758616       1.41180196      -0.63612879
Zn       2.48049000       2.74955000       1.74538000      -0.06714828       1.36790240       0.14960858
Zn       9.32062000       3.18746000       3.91671000      -0.15526234      -0.35896804       0.02946474
Zn       7.49831000       0.19381000       1.66076000       0.36192894      -0.76547442      -2.10278548
Zn       4.29492000       5.71971000       2.86918000      -0.23368719       0.77858517       0.24418057
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.54161388 magmom=12.0001272 free_energy=-164.56054423 stress="-0.04172695664265681 0.007769823750008374 -0.030045142317682735 0.007769823750008374 -0.04014852805546568 -0.018160078796725883 -0.030045142317682735 -0.018160078796725883 -0.03730927537199524" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94009000       0.17529000       2.29085000       2.69769555      -0.27453539       2.67400761
Cr       6.00416000       2.91124000       2.05707000      -0.19514342      -1.13263313      -1.09191280
Cr       0.05225000       1.47329000       0.06400000      -0.12904704      -0.69871779      -1.80721081
Cr       0.22448000       4.11030000       0.10909000      -3.34788515       3.27068473      -0.52545206
Cr       6.70626000       4.46735000       4.50259000       0.34623325      -2.02170109       0.89961975
Cr       6.71836000       1.33073000       4.47152000       0.65287507       3.07021273       1.26247848
O        1.65755000       1.16826000       1.01130000       0.72374964       0.88653072       0.44293650
O       10.66129000       4.65859000       3.41238000      -0.35133666      -1.73293606       1.37154554
O       10.47706000       1.53096000       3.37821000       0.40548399       0.49834511       0.75370383
O        1.56794000       4.33497000       1.05095000       1.28294338       1.28995020       1.32184126
O        6.59658000       4.26854000       0.61248000       1.31569311      -0.07251248       2.03097389
O        5.40593000       1.33944000       3.31601000      -0.78954566       2.15791211      -0.94899881
O        5.62657000       4.34835000       3.09273000      -1.87190869       0.38313024       0.06245133
O        6.73218000       1.67300000       0.82476000      -0.95938354      -0.65616104      -0.00182984
O        9.49004000       0.17489000       1.26725000      -2.39383634      -1.58612881      -1.36233063
O        2.57418000       0.06594000       3.33207000      -1.32862145       0.08185859       1.31955481
O        4.31432000       3.00949000       0.95050000      -0.23000221      -1.51240280       0.38321709
O        7.44403000       2.84544000       3.23509000       0.96322845      -0.24259479       1.44794853
O        2.71755000       2.97482000       3.73403000       0.45823874      -2.02506006      -1.26667363
O        9.44224000       2.91692000       1.09479000       0.47887641       0.80650327      -1.33261674
O        7.55653000       0.03189000       3.68619000       1.77946918      -0.20467374      -2.82180175
O        4.23027000       5.68949000       0.91056000      -0.10704568       1.16870109      -0.37156933
Zn       2.49700000       2.82093000       1.86862000       0.53891376      -0.55834666      -1.15976394
Zn       9.29628000       3.15343000       3.88800000       0.80504829      -0.57981991      -0.61857644
Zn       7.46842000       0.09934000       1.66242000       0.62115768      -0.31323265      -0.54733920
Zn       4.36532000       5.71748000       2.85623000      -1.36585065      -0.00237240      -0.11420266
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.99073906 magmom=12.0000142 free_energy=-165.00041151 stress="-0.01399136822306576 -0.0005794033553781838 -0.009944881265365173 -0.0005794033553781838 -0.03437236502209233 -0.008286581883444746 -0.009944881265365173 -0.008286581883444746 -0.043735508320556817" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.93685000       0.15669000       2.30683000       0.91426226      -1.02312031       2.92203752
Cr       6.04754000       2.95529000       1.99121000      -0.14437533      -1.25080797       1.29021284
Cr       0.08774000       1.51666000       0.10339000       0.05736752      -1.37102677      -0.00178042
Cr       0.11504000       4.13326000       0.08598000      -0.59493696       3.45818080      -0.01776175
Cr       6.73076000       4.34608000       4.44968000       1.30520380       2.75303817      -1.82222351
Cr       6.76974000       1.39868000       4.56148000      -0.38432641      -0.75178051      -3.33190431
O        1.66139000       1.25625000       1.12966000      -0.47876440       0.36129220      -0.42063313
O       10.55369000       4.64808000       3.52639000       0.31802060      -1.04631648       0.06200991
O       10.58478000       1.52792000       3.59159000      -1.79646237       0.34566685      -1.16692174
O        1.58480000       4.27083000       1.14694000      -0.97089196       2.21490394      -0.54943453
O        6.71376000       4.25006000       0.75804000      -0.39054278      -0.60939116      -0.09959255
O        5.40325000       1.56648000       3.16021000       0.09654762       0.36873286       0.25791806
O        5.49909000       4.34729000       3.02673000      -0.38621038      -0.33915325       1.44655939
O        6.48809000       1.52300000       0.88820000       2.00635536       0.16893713      -0.10702930
O        9.32574000       0.05697000       1.20615000       2.28763003       0.00070858      -0.31023433
O        2.40641000       0.26433000       3.53799000       1.79924915      -2.67521181      -1.30817444
O        4.40961000       2.94724000       0.81493000      -1.62357292       0.11678739       2.06511945
O        7.54306000       2.93357000       3.19791000      -0.57086281      -0.03956017       1.04722217
O        2.69810000       2.87910000       3.64965000       0.51772308       0.13881979       3.21482807
O        9.46552000       2.88518000       1.04896000      -0.53420052       0.26927449       0.15501029
O        7.63392000       0.00033000       3.58934000      -0.67653708      -0.60586427      -0.42192746
O        4.19268000       0.17693000       0.82831000      -0.46627877      -2.24531151       0.67377415
Zn       2.52422000       2.86970000       1.93035000       0.30762166      -0.71300878      -3.22643537
Zn       9.32304000       3.09265000       3.83016000       1.20254660      -0.01526266      -0.47919685
Zn       7.46427000       5.82557000       1.62349000       0.32676277       0.16442946       0.08444495
Zn       4.36286000       5.73459000       2.84163000      -2.12132775       2.32504399       0.04411288
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.0187486 magmom=11.9998138 free_energy=-166.03187694 stress="-0.02070524601303682 -0.017782100394009195 -0.010665881175739099 -0.017782100394009195 -0.031605845331031814 0.007091026115664564 -0.010665881175739099 0.007091026115664564 -0.03203151618476045" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96589000       0.10363000       2.45765000       0.81161744      -0.63977913      -0.48411008
Cr       6.07421000       2.93235000       1.97165000      -1.30822841      -0.67827426       1.44145758
Cr       0.13840000       1.52517000       0.15583000      -1.25376208      -1.01627042      -0.40974290
Cr      10.15075000       4.28036000       0.08140000       2.77967412      -0.78097803       1.07531990
Cr       6.80059000       4.38331000       4.33789000      -1.36214616       1.79931218       2.00370739
Cr       6.76830000       1.41061000       4.47538000      -0.54014248      -0.59740201       0.41359464
O        1.57475000       1.41442000       1.22441000      -0.39201995      -0.86708390       0.55557265
O       10.58903000       4.49893000       3.64628000      -1.69058802       0.70213574      -1.80975653
O       10.48574000       1.50196000       3.56433000       0.39360370      -0.70539133       0.14739632
O        1.39592000       4.61712000       1.15876000       1.39909253      -0.82146912       1.25285110
O        6.78533000       4.12479000       0.87158000      -0.56926741       1.05046339      -1.96100910
O        5.48353000       1.84676000       3.21246000      -1.85575361      -3.22787285       0.84414252
O        5.32658000       4.29833000       3.23064000       0.19777399       0.43344748      -0.49372489
O        6.52538000       1.43243000       0.89456000       0.72495253       0.60318162      -0.30656385
O        9.50916000       5.75865000       1.12161000      -1.21627771       1.24494081       1.20557802
O        2.46556000       0.04636000       3.57344000       0.05581006       0.09244019      -0.20346722
O        4.29479000       2.82772000       1.03228000       1.56232529       1.24961726      -0.97126370
O        7.51412000       3.00017000       3.32562000       1.19839345      -1.07415015      -0.48140757
O        2.77220000       2.81076000       3.87989000      -0.31021325       2.16378085      -1.55160825
O        9.38016000       2.89298000       1.03491000       0.31750470      -0.06641229      -0.10753635
O        7.60869000       5.81313000       3.44919000      -0.04914851       0.12818670       0.67867714
O        4.15250000       0.11969000       0.74689000       0.58050151      -0.99737837       0.36012393
Zn       2.56940000       2.88561000       1.86294000       0.04292459       0.93702679       0.28107132
Zn       9.39774000       3.02611000       3.75512000      -0.58422809      -0.35664626      -0.27539371
Zn       7.48196000       5.72292000       1.58196000       1.14751157       0.75490094      -0.80340451
Zn       4.25970000       5.84043000       2.82867000      -0.07990980       0.66967417      -0.40050386
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.72606819 magmom=12.000015 free_energy=-166.73636583 stress="-0.019149425039469408 -0.00812576212945823 -0.007344660817809382 -0.00812576212945823 -0.023077284857357473 0.004471500717831471 -0.007344660817809382 0.004471500717831471 -0.020602253778686522" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.01235000       0.03702000       2.54305000      -0.61251754      -0.25895473      -1.37947958
Cr       6.01920000       2.89232000       2.02413000       1.24388785      -0.04107120       1.25138843
Cr       0.12931000       1.52657000       0.18468000      -1.08570187       0.24582274      -0.78306069
Cr      10.18142000       4.33046000       0.13841000       0.72133089      -0.41162501       0.41458635
Cr       6.78993000       4.48264000       4.34331000      -1.10582931      -2.50436322       2.26239567
Cr       6.74059000       1.38023000       4.40363000       1.35165420       1.05032008       1.62415533
O        1.45793000       1.44501000       1.36683000       1.27254902       0.34636272      -0.38616272
O       10.50500000       4.51303000       3.53634000      -0.34685952      -0.77508607       1.33818560
O       10.47002000       1.36719000       3.55448000       0.36527559       1.16336343       1.59834405
O        1.43066000       4.72110000       1.28326000       1.69305767      -2.11885251      -1.00842028
O        6.71596000       4.12169000       0.70074000      -0.41692172       0.80261785       0.55279912
O        5.32958000       1.58446000       3.36821000      -1.02501474      -0.05911208      -1.11423978
O        5.31112000       4.29618000       3.33312000       0.24668423      -0.00184880      -1.21381281
O        6.65988000       1.48469000       0.86672000      -0.98162972      -0.08768497       0.40355601
O        9.50924000       5.84225000       1.24971000      -0.82244862       0.40368345      -0.17185076
O        2.48388000       5.71024000       3.54528000      -0.10365469       1.57326293       0.97219792
O        4.44686000       2.91513000       1.05951000      -1.71043929      -0.36409108      -1.63487650
O        7.53475000       2.93420000       3.35519000      -0.63195937      -0.25364541      -0.59802206
O        2.74272000       3.01647000       3.87326000      -0.48926265      -0.91181427      -0.86105353
O        9.34891000       2.89882000       1.01311000       0.41255947       0.07007808      -0.23287546
O        7.53647000       5.84709000       3.48874000       1.00483302       0.93017580      -1.39414420
O        4.23477000       5.73230000       0.75213000       0.37914678       0.73342617       1.06959789
Zn       2.60274000       2.93691000       1.80896000       0.10351725       0.92288499       0.27190656
Zn       9.43919000       2.95637000       3.68810000      -0.64974283      -0.32166693       0.07915423
Zn       7.54062000       5.68106000       1.51570000       0.33681245       0.59125550      -0.65148709
Zn       4.18206000       0.10810000       2.79782000       0.85067346      -0.72343747      -0.40878172
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.96000237 magmom=12.0000933 free_energy=-166.96242927 stress="-0.018904545826462234 -0.0018884210833692377 -0.01860755333273679 -0.0018884210833692377 -0.021789802757556254 -0.004456891323526171 -0.01860755333273679 -0.004456891323526171 -0.011952279443722114" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.02405000       5.82303000       2.53704000      -0.18534361       0.49915053      -0.21694593
Cr       5.99266000       2.84176000       2.11946000      -2.03704842       0.58241072      -1.39744883
Cr       0.07632000       1.55595000       0.18213000       1.46831972      -0.31516731       0.21949197
Cr       0.12730000       4.31894000       0.21473000      -0.23180010       0.95952701      -0.50160438
Cr       6.73084000       4.49500000       4.42455000       1.00471276      -1.22476827       0.40203479
Cr       6.76293000       1.37618000       4.44522000       0.19106442       0.61482612      -0.89359300
O        1.52004000       1.48272000       1.39234000      -0.28289619      -0.93796792      -0.63915894
O       10.43562000       4.49406000       3.62666000       0.49251566       0.20486003       0.14969542
O       10.54648000       1.33804000       3.73657000      -1.09213686       0.03164156      -0.86112532
O        1.64538000       4.48009000       1.27228000      -1.68613953       2.01327919      -0.38545946
O        6.55338000       4.19010000       0.68521000       1.12651672      -0.16558365       0.82629760
O        5.18675000       1.46575000       3.35104000       1.96654925       2.06410195       0.60769841
O        5.40909000       4.25353000       3.22056000      -0.83047221       0.27939759      -0.65581710
O        6.57341000       1.58431000       0.90363000       0.13729692      -1.06151102      -0.14940357
O        9.44599000       0.15209000       1.38042000       1.53039908      -0.85624880      -0.77263073
O        2.41531000       5.81711000       3.66148000       1.08351841       0.27318651       0.35015212
O        4.44049000       2.95752000       0.86756000      -1.43349511      -0.82720111       0.95371648
O        7.41983000       2.78915000       3.26012000       2.10770117       0.67011354       1.13938714
O        2.59762000       3.06613000       3.71276000       0.35387797      -1.43893872       0.58186463
O        9.38558000       2.94229000       0.97925000      -0.31927398       0.64530625       1.13644834
O        7.57024000       0.06359000       3.41365000      -0.68163443      -0.09397519       0.49861260
O        4.39821000       5.74926000       0.89742000      -0.73496387       0.48720858      -0.62567697
Zn       2.63728000       3.02176000       1.77726000       0.98552823      -1.02412302       0.16471516
Zn       9.43266000       2.87788000       3.63674000      -1.12386084       0.05382661      -0.13330783
Zn       7.59443000       5.67832000       1.42488000      -0.82747176       0.47804209      -0.27177354
Zn       4.14083000       0.15056000       2.74085000      -0.98146339      -1.91139328       0.47383096
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.7912591 magmom=11.9999004 free_energy=-165.79453955 stress="-0.04808392968656156 -0.010391673916504076 -0.011897889578791686 -0.010391673916504076 -0.027347398595868964 0.010410909629720643 -0.011897889578791686 0.010410909629720643 -0.027255480352843756" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.01824000       5.78739000       2.50041000       2.36241043       1.36086473       3.12012850
Cr       5.90336000       2.80499000       2.15636000       1.03876490       1.78283606      -1.63838488
Cr       0.10035000       1.61945000       0.21303000      -0.77071842      -0.48937937      -0.81400047
Cr       0.22787000       4.30659000       0.24098000      -4.46755832       1.16302071      -1.86005307
Cr       6.71915000       4.46321000       4.49418000       0.71895792      -0.66492124      -0.74184490
Cr       6.80883000       1.38536000       4.46526000       0.47735270      -0.02063645      -1.86926587
O        1.52713000       1.38445000       1.25325000       1.01303828       0.53909807       1.39556045
O       10.52326000       4.52304000       3.82747000      -0.44874218      -0.21882853      -1.19149425
O       10.50407000       1.30469000       3.82575000      -0.40954478      -0.04847152      -0.15414830
O        1.61004000       4.55455000       1.18867000       2.79647109       0.02933367       2.07090478
O        6.50037000       4.21291000       0.84174000       0.21818616      -0.24062711      -0.53904370
O        5.34067000       1.72262000       3.38484000      -2.60994905      -2.56307541       0.38860192
O        5.42160000       4.29884000       3.07576000      -0.89682855       1.27045006       1.14972101
O        6.47076000       1.54556000       0.92656000       1.58993264      -0.19279801       0.53627015
O        9.64920000       0.13604000       1.35230000      -3.12746800      -0.98491032      -1.12559994
O        2.51598000       0.12690000       3.79014000       0.12917413      -1.34129571      -1.50866629
O        4.23051000       2.90907000       0.82965000       2.22629007      -0.12901317       0.59904510
O        7.51436000       2.74458000       3.29571000      -0.67507039       1.38049435      -0.08818245
O        2.44710000       2.91575000       3.71012000       1.07490631       0.14023191      -0.16735016
O        9.39135000       3.07407000       1.16407000       1.12415452      -0.28936094       0.08494254
O        7.49401000       5.84241000       3.43463000      -0.05528687       0.50660557      -0.15802634
O        4.41570000       0.05472000       0.87839000      -1.65567186      -1.54637164       0.30136315
Zn       2.71035000       3.06515000       1.75268000      -2.01689080      -0.88005806       1.18370498
Zn       9.37176000       2.80216000       3.57841000       0.81196720       1.06249379      -0.27823241
Zn       7.60972000       5.70696000       1.31401000       0.56777411       0.45839727       0.34697884
Zn       4.05961000       0.09810000       2.71538000       0.98434878      -0.08407870       0.95707162
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.25917722 magmom=11.999932 free_energy=-165.26265012 stress="-0.019824210020079207 0.001842216189951784 0.001291291430133943 0.001842216189951784 -0.015542200526909598 0.01557990540864095 0.001291291430133943 0.01557990540864095 -0.004767005828724673" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.08251000       5.81888000       2.60353000       0.37083669       0.61841492      -1.15722708
Cr       5.81542000       2.87926000       2.13150000       1.95129734      -0.19114733       2.92356752
Cr       0.14495000       1.73464000       0.28840000      -0.80157260      -4.15472623      -0.42252100
Cr       0.14622000       4.27877000       0.18829000       1.93083766       3.03877177       1.87321606
Cr       6.75640000       4.41610000       4.50588000      -1.55426515       0.39198664       0.25261639
Cr       6.87765000       1.37383000       4.41158000      -2.22151781      -0.71904604       0.12778005
O        1.59957000       1.39642000       1.23221000       0.28334227       0.61150499       1.37059344
O       10.64342000       4.54802000       3.84203000      -2.60881282      -1.35654999      -1.34466352
O       10.40592000       1.21826000       3.79854000       0.16725153       1.41749369       0.32885969
O        1.81602000       4.76495000       1.35178000      -1.15730664      -1.57214424      -0.37657644
O        6.50428000       4.15426000       0.92317000       0.67928357       0.94472971      -0.80167490
O        5.15650000       1.62663000       3.39591000       0.91334320       0.51266316      -0.77386350
O        5.26683000       4.49184000       3.16053000       0.59383110      -2.44670807       0.03592241
O        6.58482000       1.45959000       0.99285000      -0.80355634       1.13941743      -0.13458824
O        9.54024000       5.75225000       1.21465000       1.06601312       1.18787663       1.42522270
O        2.51076000       0.09129000       3.71323000      -1.33291838      -0.20367854       0.64470190
O        4.42873000       2.83665000       0.95229000      -2.14021410       0.18700039      -0.71245790
O        7.44462000       2.95040000       3.37087000      -0.19866533      -0.15299523      -0.52878348
O        2.48603000       2.85430000       3.68021000       0.18184610       0.82276984       0.63257435
O        9.60666000       3.11056000       1.46456000       0.37549822      -0.95067010      -1.43619726
O        7.37599000       5.77563000       3.49278000       1.91678345       1.36309003      -1.90578036
O        4.14660000       0.02076000       0.70861000       0.85889866      -0.80543012       1.12608692
Zn       2.71173000       3.05136000       1.78068000      -0.78382768      -0.35619953      -0.47375215
Zn       9.33853000       2.76438000       3.48237000       0.60317256       0.63808548      -0.40341184
Zn       7.64359000       5.76685000       1.18578000      -0.11364524      -0.62466109       0.61305013
Zn       4.03111000       0.01856000       2.73871000       1.82406665       0.66015185      -0.88269393
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.72306446 magmom=12.0000507 free_energy=-164.73454455 stress="-0.015194288809335248 0.028137020279006688 -0.006223542117985199 0.028137020279006688 -0.01995735021650367 -0.012215020857206108 -0.006223542117985199 -0.012215020857206108 -0.010960588490694322" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.12936000       0.01827000       2.66646000      -2.55569512      -1.02374253      -2.13655425
Cr       5.81006000       2.98574000       2.24444000      -0.75138663      -1.99940467      -3.01734919
Cr       0.17546000       1.75955000       0.37478000      -0.28056877      -3.93776032      -2.13025470
Cr       0.08560000       4.29322000       0.21041000       0.96364213       2.08619198      -0.04594178
Cr       6.73905000       4.44614000       4.49304000       0.59261303      -0.02324863       1.34424679
Cr       6.83507000       1.30725000       4.36498000      -1.61171385       1.19490783       0.73541838
O        1.60714000       1.52600000       1.35380000       0.91099859      -2.10067620       0.53653013
O       10.47637000       4.34739000       3.62626000       0.51714837       1.18606531       1.25399986
O       10.43910000       1.35085000       3.85775000       0.81165865      -0.49076023       0.46667634
O        1.83997000       4.72865000       1.49142000      -1.02413628      -0.31215490      -0.73996498
O        6.58035000       4.20304000       0.84572000      -0.77602489       0.36519423       0.11353328
O        5.12693000       1.56842000       3.25139000       1.11919550      -0.50308505       0.45202601
O        5.18219000       4.22009000       3.33543000      -0.99384009       1.59172522      -0.20471428
O        6.53721000       1.55971000       0.99768000      -0.31342395      -0.38249928      -0.76417043
O        9.59288000       5.69590000       1.33692000       0.02892496       1.37952969       0.43216102
O        2.34324000       0.02477000       3.80368000       3.23405377       0.39137244       0.92683088
O        4.42927000       2.80630000       0.93229000      -1.67691790       0.84690700       0.04638117
O        7.22307000       3.06998000       3.35924000       4.03247723      -2.03981748       0.20271480
O        2.65187000       2.94620000       3.76256000      -0.17709054      -0.13268034       0.91477456
O        9.90121000       2.94890000       1.53122000      -2.57145688       1.39581842      -0.63544313
O        7.52531000       5.83429000       3.37491000      -0.03178029       0.05322655       0.02151347
O        4.02014000       5.74497000       0.65593000       1.18516361       0.72463447       0.97658072
Zn       2.64729000       3.02173000       1.80877000       0.77727242       0.30747112      -0.09455797
Zn       9.34701000       2.76897000       3.35377000      -1.14581077       0.95058838       0.83368156
Zn       7.68246000       5.81553000       1.06064000      -0.30271333       0.21217593       0.42571656
Zn       4.09676000       5.79750000       2.73116000       0.03941103       0.26002105       0.08616519
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.76507805 magmom=12.0000295 free_energy=-165.76648233 stress="-0.011779460201195817 0.008803488396277566 -0.005263133627420861 0.008803488396277566 -0.010016440610640573 0.005638977546363658 -0.005263133627420861 0.005638977546363658 0.0023313709808940437" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.07685000       5.84205000       2.63295000       2.50314989       0.34520358       1.74459243
Cr       5.81229000       2.97854000       2.24518000       0.15497384      -0.69298179      -2.66697452
Cr       0.21517000       1.63743000       0.35063000       1.03568284      -1.03316397      -0.26777741
Cr      10.23754000       4.35244000       0.23535000       0.70712519       1.64371820       1.15512152
Cr       6.74489000       4.50948000       4.51753000      -0.34457423      -2.63786446      -1.05145769
Cr       6.72507000       1.26543000       4.37166000       0.91545858       2.94951387      -1.19289258
O        1.65479000       1.33049000       1.52123000       0.09530897       0.26492590       0.51326848
O       10.47365000       4.39390000       3.70426000       0.33496473       0.53572773       1.46589460
O       10.63724000       1.40682000       4.01038000      -1.71546460      -0.74849961      -0.87857556
O        1.60382000       4.61346000       1.48406000       0.14054608      -0.74150064      -0.25982836
O        6.49269000       4.30149000       0.80463000       0.41198742      -0.06400135       1.39795734
O        5.34037000       1.47335000       3.14916000      -1.09348101      -0.81077639       0.54237383
O        5.06091000       4.11401000       3.45711000       1.20881586       1.19486334      -1.10329246
O        6.34565000       1.62231000       0.81623000       1.53856867      -0.47385001       1.28738228
O        9.66412000       0.05707000       1.51885000      -2.49834186       0.20629457      -2.06204815
O        2.64023000       0.02341000       3.95793000      -0.76076409      -0.13873870      -1.45641712
O        4.17595000       2.94168000       0.84868000       1.80317510      -0.06443057       0.92083420
O        7.47333000       2.82903000       3.33499000      -2.14952983       0.98703476      -0.24294727
O        2.77147000       3.02010000       4.03997000      -0.40627304      -0.89775525      -1.19425082
O        9.71779000       2.99282000       1.41096000      -0.65044011       0.30362789      -0.97702476
O        7.63263000       0.03599000       3.33243000      -1.36461290      -0.44189602       0.99089581
O        4.14081000       5.80999000       0.77202000      -0.23147008      -0.39879281       0.49034382
Zn       2.60286000       3.00552000       1.83390000      -0.47467836      -0.10464368       0.77692641
Zn       9.31444000       2.80921000       3.26604000       1.24305972       0.01434472       0.97756296
Zn       7.70432000       0.02354000       0.96524000      -0.36922550       0.62707842       0.56856856
Zn       4.16514000       5.75447000       2.73159000      -0.03396131       0.17656228       0.52176448
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.3042651 magmom=11.9997026 free_energy=-166.31449703 stress="-0.025443298342254776 -0.004222153726486333 -0.01866561822944808 -0.004222153726486333 -0.013166894196387967 0.016260744222438728 -0.01866561822944808 0.016260744222438728 -0.020931398907353224" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.11205000       5.80823000       2.67898000      -0.08828919       1.30850223       0.74292223
Cr       5.81982000       2.93343000       2.10607000       0.85832968       0.00472207      -0.05510209
Cr       0.28219000       1.51734000       0.31298000      -0.95300689       2.26006030       0.10175189
Cr       0.11327000       4.42575000       0.28240000       0.12964234      -1.46762239       0.71377342
Cr       6.73837000       4.46989000       4.46426000      -0.43723355      -1.05425569      -0.91978229
Cr       6.68706000       1.28475000       4.37385000      -0.04710487       2.27270246       1.77090045
O        1.68290000       1.26051000       1.64150000      -0.16541060       1.08103702      -0.94795407
O       10.53168000       4.59772000       3.99423000      -2.32153051      -0.71068765      -1.68493882
O       10.59490000       1.37186000       3.99072000      -0.68233214       0.10805362      -1.07719721
O        1.42614000       4.46389000       1.46614000       1.77601517       0.03621642       1.52627171
O        6.43448000       4.34903000       1.00519000       0.57228983       0.00076209       0.03103992
O        5.39965000       1.36985000       3.14531000      -1.56366997       1.14795290      -0.37952401
O        5.17975000       4.23223000       3.38337000       0.75804534      -0.80438924       0.01203724
O        6.36793000       1.59058000       0.77618000       1.25566228       0.10963910       0.47073985
O        9.50845000       0.22356000       1.45923000       1.69757095      -1.21849450       0.52785774
O        2.69964000       0.03303000       3.85160000      -1.57529835      -0.53764539      -0.06759744
O        4.30789000       3.05733000       0.92640000      -1.48948282      -1.02304071       0.70755892
O        7.34882000       2.76940000       3.30965000       1.11512015       1.50171568      -0.03747763
O        2.79080000       2.94839000       4.05391000      -0.57014256      -0.04788126      -1.13514958
O        9.41486000       3.04558000       1.23044000       1.00281504      -0.40607000       0.63346920
O        7.49199000       5.82582000       3.48472000       0.80455229      -1.52821951      -0.72682797
O        4.22194000       0.08091000       0.87329000      -0.56370806      -0.83426691      -0.73144912
Zn       2.55666000       2.98799000       1.88914000       0.94430699      -0.45483155       0.40484091
Zn       9.33567000       2.84086000       3.23831000       0.37012283      -0.04087965       0.11486824
Zn       7.69669000       0.08756000       0.91414000      -1.13466286      -0.00233183       0.15423004
Zn       4.22009000       5.73033000       2.75737000       0.30739950       0.29925239      -0.14926154
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.50404774 magmom=12.0002997 free_energy=-166.52066047 stress="-0.02232562598007422 0.005574662976632546 -0.017433569674767283 0.005574662976632546 -0.01945548560335103 0.0015809409568935337 -0.017433569674767283 0.0015809409568935337 -0.021452984080392843" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.13501000       5.84484000       2.76201000      -2.81045255       0.45728858      -2.20282234
Cr       5.88180000       2.89912000       1.98356000       1.31864143      -0.10474704       1.90234048
Cr       0.28588000       1.52058000       0.29627000      -1.78090500       1.09119192       0.18257466
Cr       0.13739000       4.39717000       0.34352000      -1.35339925      -0.89058717       0.21639160
Cr       6.69910000       4.39969000       4.40020000       0.53330509       0.08197810       1.86294435
Cr       6.67971000       1.33567000       4.41350000      -0.30303400       0.72256689       0.60183841
O        1.62941000       1.39800000       1.52113000      -0.12332310      -1.08372547      -0.23894149
O       10.29801000       4.64896000       4.03051000       0.53363908      -0.51215992      -0.65966847
O       10.43529000       1.35912000       3.79271000       0.77114281       0.30009648       0.94406455
O        1.46808000       4.44016000       1.65716000       0.41485309       0.51165373      -0.46836922
O        6.44268000       4.36368000       1.12717000      -0.02311595       0.48230735      -1.46058137
O        5.26108000       1.53457000       3.17167000      -0.08242864      -0.34537986       0.42875765
O        5.38368000       4.20652000       3.28354000      -3.28447551       0.56666594       0.03524873
O        6.53554000       1.63902000       0.84165000      -0.70122974      -0.13339538      -1.01453577
O        9.64275000       0.13459000       1.48266000      -0.65379903      -0.56440582      -1.02194553
O        2.51529000       5.83045000       3.71608000       2.24767512      -0.08049784       1.59219336
O        4.27399000       2.98901000       1.07320000      -0.71425188      -0.33716935      -1.55562748
O        7.29224000       2.95279000       3.33692000       2.61041682      -1.55435450       0.05936893
O        2.67212000       2.90061000       3.89577000      -0.13403486       0.56089505       0.74283750
O        9.36852000       2.97460000       1.17747000       1.22455048      -0.58772358       0.46691852
O        7.48813000       5.69744000       3.54757000       1.03245031       1.33888107      -0.82967333
O        4.19549000       0.02230000       0.79419000      -0.33865157      -0.01871483       0.37261595
Zn       2.55485000       2.94749000       1.96611000       1.17213977       0.06384748       0.16912691
Zn       9.39533000       2.86948000       3.22131000      -0.39550012       0.84900477      -0.00860931
Zn       7.65389000       0.13418000       0.87933000       0.79929061      -1.23209436       0.10483288
Zn       4.27467000       5.72323000       2.78255000       0.04049658       0.41857775      -0.22128017
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.07021871 magmom=11.9999539 free_energy=-166.07479201 stress="0.0068234205068734965 0.02584655150524089 0.0035580140266642944 0.02584655150524089 -0.030478163097659904 -0.014714707257573284 0.0035580140266642944 -0.014714707257573284 -0.023787326518951536" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.03285000       0.04709000       2.78434000       0.74539757      -2.10003385      -2.18369686
Cr       6.00207000       2.87189000       1.94934000      -0.60362568       1.23084743       2.63791982
Cr       0.17545000       1.59182000       0.28123000      -0.11093584      -3.97493016      -1.10555700
Cr      10.26032000       4.29194000       0.40396000       0.58795596       1.94532551      -1.96745394
Cr       6.67710000       4.36393000       4.40684000      -0.00915313       1.17203905      -0.42373681
Cr       6.65166000       1.40137000       4.45753000       0.11511305      -1.49535867      -1.66525079
O        1.54055000       1.38654000       1.29415000       1.97701867      -0.04544827       2.00115045
O       10.19358000       4.62133000       3.94763000       1.44495934       0.05988127       0.56219263
O       10.42715000       1.40891000       3.74916000       0.60676407       0.69849570       1.09144873
O        1.48895000       4.54392000       1.68561000       0.76189390      -1.19393951      -0.45891968
O        6.41053000       4.36645000       0.99836000      -0.00836114       0.13149575       0.17018035
O        5.20105000       1.71513000       3.29495000       0.42802650      -1.00884367      -0.47289956
O        5.18836000       4.19548000       3.29037000       1.19024736      -0.67369537       0.22131162
O        6.58738000       1.69501000       0.77081000      -0.03224056      -1.09232332       0.32478066
O        9.70875000       5.75350000       1.37473000      -2.69996907       1.84752710       0.47226011
O        2.59063000       5.78229000       3.79039000      -1.03429939       0.75624174       0.01909380
O        4.21687000       2.82968000       0.97310000       1.16178048       0.44346057       0.04837896
O        7.58543000       2.94284000       3.38333000      -2.37213910      -0.38872966      -0.77996101
O        2.49588000       2.98637000       3.90046000       0.45143711       0.33930855       0.37185992
O        9.55074000       2.79032000       1.24986000      -1.67636904       1.15468041       1.25066865
O        7.57253000       5.80978000       3.56169000      -0.98957903       0.28588812       0.04050652
O        4.12135000       5.74716000       0.73014000       0.07019151       0.96648016       1.03565586
Zn       2.60322000       2.90019000       2.05597000       0.21093508       0.22288052      -1.40827999
Zn       9.45257000       2.94250000       3.20156000       0.07088964       0.69934232       0.51072153
Zn       7.64476000       0.11988000       0.84143000       0.42911500      -1.20159894       0.14270854
Zn       4.32744000       5.74900000       2.79465000      -0.71505327       1.22100720      -0.43508251
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.32810938 magmom=11.9999987 free_energy=-165.34102673 stress="-0.025917516359255065 0.00964288992201477 -0.021920110931629943 0.00964288992201477 -0.025191125657449118 -0.023833509754332325 -0.021920110931629943 -0.023833509754332325 -0.04825577682028301" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94047000       0.00655000       2.68411000       2.00260632       1.17073088      -1.32938883
Cr       6.11352000       2.91455000       2.05242000      -2.30272022      -0.55111113      -2.56481484
Cr      10.21472000       1.51802000       0.23889000       2.12499468      -1.02717572       2.44136239
Cr      10.25597000       4.23942000       0.43169000      -0.69091741       2.33105366      -0.70516499
Cr       6.64696000       4.44103000       4.39323000      -0.29010088      -0.52346002       0.35217897
Cr       6.61035000       1.38272000       4.42138000       0.78968118       1.49989744       1.62823131
O        1.68073000       1.34801000       1.33537000      -1.35765629      -0.09160438       0.43166613
O       10.40905000       4.60513000       3.94800000      -1.11627086      -0.76792291       0.74138734
O       10.54115000       1.52087000       3.87974000      -1.70045101      -0.68318681      -1.49305278
O        1.48691000       4.46053000       1.48245000       0.86917334      -0.18355612       0.94884585
O        6.34028000       4.31043000       0.86696000       1.61249624       0.34425665       1.20289408
O        5.29058000       1.65844000       3.32536000      -1.91683516      -0.82423351      -1.39967619
O        5.17559000       4.07990000       3.37359000       0.04205687       1.08621953      -0.67985877
O        6.56297000       1.59248000       0.78490000      -0.04619801      -0.11449031       1.16468142
O        9.37263000       5.78040000       1.32254000       3.09957997       0.25416711       1.74541084
O        2.49049000       0.00131000       3.87503000       0.16122064      -0.10197505      -1.28412893
O        4.43164000       2.77933000       0.89953000      -1.42252008       1.62034939       1.91869059
O        7.46605000       2.82647000       3.27699000       1.30885078       1.10550138       1.01011283
O        2.42205000       3.08016000       3.91600000       0.85916526      -1.29596268       0.11140780
O        9.49305000       2.77296000       1.45922000       0.31519808       0.35492447      -3.13894956
O        7.41576000       0.11719000       3.62876000       1.80718614      -2.95047188      -2.26162332
O        4.13277000       5.79976000       0.79255000      -0.44539740       0.13936551       1.10344708
Zn       2.67521000       2.84965000       2.09224000       0.30381961      -0.04984464      -1.98407369
Zn       9.52116000       3.07990000       3.22111000      -0.78734889      -0.24491095       2.17062879
Zn       7.65713000       0.02652000       0.79571000      -2.24958630      -0.16409671      -0.31117626
Zn       4.35774000       5.84354000       2.79134000      -0.97002658      -0.33246321       0.18096272
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.25794903 magmom=12.0000405 free_energy=-165.27273148 stress="-0.03432165646165944 -0.03540181631890157 -0.03162676572118409 -0.03540181631890157 -0.023805460555875315 0.0005007430202042304 -0.03162676572118409 0.0005007430202042304 -0.010335234483531418" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96180000       0.01173000       2.49293000       2.48661538       0.52745798       3.84036086
Cr       6.12086000       2.94120000       2.06169000      -2.04397379      -0.35527152      -0.66797252
Cr      10.21707000       1.38302000       0.33011000      -0.28527484       2.50956092      -1.79646647
Cr      10.24607000       4.24735000       0.42865000       0.89818165      -0.48344358      -1.78598812
Cr       6.59959000       4.52664000       4.40669000       0.85565264      -2.32261101       1.05761754
Cr       6.61220000       1.37259000       4.42396000       1.31374263       1.54896558       1.03171375
O        1.57224000       1.27567000       1.49800000       0.86580360       0.79770145      -0.90064747
O       10.54262000       4.59939000       4.00257000      -1.53367502       1.37646887      -0.95020770
O       10.42465000       1.46047000       3.76625000      -0.41804660      -0.71058078       0.44474221
O        1.55579000       4.37483000       1.39101000       0.31044354       0.57465890       0.81028832
O        6.46352000       4.26259000       0.87653000       0.27425984       0.10200643       0.15332612
O        5.23392000       1.50561000       3.21701000       1.34768346       2.47588760       1.58893551
O        5.21407000       4.16217000       3.35676000      -0.68514723       0.37329532      -0.18236170
O        6.42640000       1.51088000       1.01616000       0.61458815      -0.88423781      -1.10724640
O        9.43913000       0.08881000       1.60350000      -1.57157439      -1.29839052      -1.40257833
O        2.34290000       0.03357000       3.71365000       1.67503985      -0.64310767       0.18433376
O        4.44984000       2.99091000       1.14683000      -1.53731526      -0.37347236      -1.87915890
O        7.44045000       2.87975000       3.35249000       1.44045442       0.44336030       1.05874539
O        2.52659000       2.95990000       3.92616000      -0.00350791      -0.78213173       0.59765623
O        9.38930000       2.93350000       1.26163000       0.03670390      -0.16663884       1.14431102
O        7.41812000       5.74961000       3.43478000       0.10896488       0.88662514       0.44974293
O        4.16012000       0.05337000       0.91204000      -0.34540967      -0.20663862      -1.26132426
Zn       2.77438000       2.78779000       2.03047000      -0.45334518       0.46888156      -0.06055924
Zn       9.56983000       3.21594000       3.32978000      -1.63743805      -2.40253760      -0.63906882
Zn       7.58608000       5.74954000       0.72953000       0.41907463       1.33650763       0.08346708
Zn       4.32778000       0.07300000       2.79693000      -2.13250063      -2.79231562       0.18833922
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.06869734 magmom=11.9999494 free_energy=-165.08254168 stress="-0.010984690115632974 -0.03183631622619169 -0.0039133140370437745 -0.03183631622619169 -0.020560066282550016 0.011339506783545747 -0.0039133140370437745 0.011339506783545747 -0.007890956824527395" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.08031000       0.03409000       2.48424000       0.69693162       0.48783905       1.68346779
Cr       6.02556000       2.92195000       2.02894000      -0.02356277      -0.20822649       2.38301821
Cr      10.22166000       1.36138000       0.36164000      -2.09948293       1.79958526      -1.65072342
Cr       0.13584000       4.24601000       0.34145000      -0.47736548       0.18870342       0.19325958
Cr       6.58613000       4.52344000       4.44650000       1.32796898      -1.96615470      -1.22421975
Cr       6.69033000       1.42396000       4.47342000       1.42237784       0.49097863       0.01344003
O        1.56634000       1.42571000       1.43329000       0.27140022      -0.98117262       0.58173944
O       10.46154000       4.77143000       3.94393000       0.39286273      -1.37136268      -0.25644872
O       10.28467000       1.25929000       3.70144000       0.95072985       1.51443185       1.19310704
O        1.62734000       4.43233000       1.47029000      -0.87480859       0.21296098      -0.03596380
O        6.54462000       4.16668000       0.94070000      -0.14820082       0.99644518      -0.39203128
O        5.32237000       1.73479000       3.36343000      -1.63844980      -0.90405901      -0.66012471
O        5.20764000       4.31440000       3.34152000      -0.19293164      -0.61697669      -0.40357850
O        6.35410000       1.41793000       1.05494000       0.88901487      -0.27629616      -0.51592177
O        9.38079000       0.04691000       1.59935000       1.05424748      -0.58368429      -2.06764569
O        2.51156000       5.83769000       3.61152000      -0.30763532      -0.00974322       1.60648967
O        4.35508000       3.12095000       1.06170000       0.38316180      -1.41419520      -0.31645277
O        7.59347000       2.98853000       3.58368000      -1.30424072      -0.79129545      -1.52076431
O        2.56795000       2.79837000       4.08719000       0.20062758       0.08640840      -2.29710889
O        9.33154000       3.00292000       1.22041000       0.63728577      -0.58636251       0.61252419
O        7.43911000       5.65617000       3.41429000       0.15598396       1.87918261       1.12943052
O        4.16918000       0.04264000       0.78385000      -0.79151579       1.08880310       1.41293131
Zn       2.81747000       2.74395000       1.97116000      -1.35051979       0.82567966       1.24590986
Zn       9.54845000       3.22407000       3.40254000      -0.89420934      -1.85543094      -0.67355911
Zn       7.53378000       5.71029000       0.66990000       0.94950142       1.61180141       0.25976392
Zn       4.21545000       0.04516000       2.81604000       0.77082887       0.38214040      -0.30053881
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.61685547 magmom=12.0000512 free_energy=-166.62952183 stress="-0.01174753790914885 -0.016513046524664406 0.002079252722047959 -0.016513046524664406 -0.022707127708450958 -0.008019244416127233 0.002079252722047959 -0.008019244416127233 -0.021079710833089196" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01060000       0.08437000       2.55729000      -1.06372012      -0.06668486      -0.06719841
Cr       5.94600000       2.87073000       2.11994000       0.84611947       0.59184939      -0.01760024
Cr      10.13740000       1.40349000       0.32742000       0.69407412       2.04644914      -0.13794740
Cr       0.20787000       4.24939000       0.26454000      -1.58338482      -0.26700063      -0.24187267
Cr       6.61916000       4.47977000       4.40467000       0.30576496       0.30958867       1.96177869
Cr       6.81730000       1.48012000       4.48394000      -2.92198991      -0.71510727       0.14289598
O        1.60158000       1.45233000       1.35797000      -0.98732379      -1.33204149       0.59084698
O       10.48463000       4.67684000       3.86118000      -0.10432526      -0.91061996       0.26339965
O       10.37760000       1.33040000       3.85122000      -0.19300489       0.35781862      -0.51957933
O        1.49395000       4.53023000       1.51181000       1.44318115      -0.87511251       0.02162543
O        6.50966000       4.17717000       0.97839000      -0.07768413       0.54192587      -0.30210895
O        5.22164000       1.81488000       3.45695000      -0.40307982      -1.62694457      -0.26798953
O        5.24600000       4.32921000       3.30975000      -0.58445857       0.02441735      -0.62409038
O        6.41739000       1.40740000       1.04678000       0.74998711       0.94857209       1.08474920
O        9.47196000       5.71285000       1.28799000       1.00441116       0.58268708       1.39083535
O        2.55481000       5.81961000       3.81770000      -0.45595438       0.42893326      -0.37834018
O        4.40204000       2.97515000       0.91636000      -1.08486675      -0.01337960       1.57465124
O        7.45243000       2.98396000       3.48629000       1.16483949      -0.11151239      -1.79967710
O        2.57107000       2.84902000       3.90101000      -0.34646077       0.48052182       0.00921857
O        9.43145000       2.89792000       1.29196000       0.63785427      -0.51864923      -0.09094586
O        7.46680000       0.05469000       3.68796000       1.68629759      -0.61428745      -1.97175133
O        4.12214000       0.05026000       0.82042000      -0.25360258       0.16868061       0.88322143
Zn       2.78244000       2.75383000       1.98469000       0.10807649       1.01651374      -0.23132445
Zn       9.48579000       3.11916000       3.42536000      -0.58965864      -0.84847172      -0.78665418
Zn       7.54757000       5.76316000       0.62111000       0.75261024      -0.15378125       0.12891538
Zn       4.14588000       0.03092000       2.81809000       1.25629835       0.55563531      -0.61505788
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.68353167 magmom=11.9998093 free_energy=-165.68402514 stress="-0.02437194557270624 0.0058429471373297424 -0.004566089471675807 0.0058429471373297424 -0.02133819367737962 -0.016120484885807168 -0.004566089471675807 -0.016120484885807168 -0.03731708104075713" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.02252000       0.12303000       2.61419000      -1.93036378      -2.93664477      -0.77023563
Cr       5.88771000       2.83486000       2.22353000      -1.23754923       0.99887961      -1.32939630
Cr      10.10151000       1.52423000       0.32007000       2.41936594      -2.10249329      -0.45489731
Cr       0.21952000       4.20486000       0.20801000      -1.09755060       2.82545094       1.38907493
Cr       6.66157000       4.50303000       4.43855000       1.07085161       0.48478937       2.06802529
Cr       6.79748000       1.49535000       4.49538000      -1.06479131      -1.28661750      -0.24803687
O        1.52294000       1.27494000       1.38522000       1.60586569       1.80808069       0.00410426
O       10.54785000       4.43226000       3.85620000      -0.77749596       1.40208036       0.40674644
O       10.42739000       1.48285000       3.88516000      -0.57991505      -2.10314146      -0.91151319
O        1.48765000       4.49712000       1.47846000       1.83640558      -0.71553580       0.83500706
O        6.41366000       4.26013000       0.93217000      -0.11253825      -0.02479432      -0.54008327
O        5.10438000       1.62326000       3.43620000       1.41754195       0.26134809       0.32663811
O        5.25676000       4.32061000       3.23358000      -0.15993361       0.40229173       0.30893157
O        6.55374000       1.59446000       1.14472000       0.11141118      -0.81636853      -1.37562538
O        9.68837000       5.71961000       1.24092000      -2.46953898       1.06632318       1.86435425
O        2.47020000       0.00888000       3.90213000       1.37275826       0.53287847      -2.05640988
O        4.32911000       2.80232000       1.06326000       0.15934360       0.85003515      -1.01687395
O        7.43886000       2.94514000       3.20220000       1.15727633       0.28067440       2.72294436
O        2.52376000       3.01031000       3.75440000       0.65778771      -2.07336809       1.13325829
O        9.63268000       2.78199000       1.37283000      -0.65644956       1.62125145       0.59549170
O        7.71749000       0.13841000       3.72646000      -0.60949206      -0.43440398      -0.28922510
O        4.15371000       0.03422000       0.88452000       0.41392538      -0.44491281      -1.12884524
Zn       2.73749000       2.81378000       1.97861000      -1.27739998       0.20863009      -1.60674508
Zn       9.40183000       2.97106000       3.39970000      -0.84854326       0.80107276      -0.63396096
Zn       7.60592000       5.81406000       0.57903000       0.33717381      -0.40354928       0.24261707
Zn       4.14614000       0.04516000       2.79993000       0.26185457      -0.20195646       0.46465486
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.18742336 magmom=11.9998537 free_energy=-166.19988289 stress="-0.03214721560740427 -0.002560363418579725 -0.01070893419442911 -0.002560363418579725 -0.028200050402333275 0.008576738333092523 -0.01070893419442911 0.008576738333092523 -0.017064656639633323" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.09887000       0.01522000       2.61557000       0.81135589      -0.55603781      -1.67878815
Cr       5.82360000       2.84512000       2.26731000       1.61193343       0.97701856      -1.36269736
Cr      10.20377000       1.60364000       0.33612000       0.81564275      -3.08848851       0.58430825
Cr       0.19270000       4.23203000       0.23666000       0.63693366       2.45702946       0.44345063
Cr       6.75516000       4.58476000       4.53256000      -0.20583648      -2.84721117      -2.41636761
Cr       6.70770000       1.44288000       4.49841000       3.00354277       0.94055248      -0.37174590
O        1.67923000       1.35625000       1.41479000      -1.60496345      -1.55130282      -0.43228987
O       10.51617000       4.45280000       3.98107000      -0.84555649      -0.09318748      -0.66803134
O       10.40698000       1.26756000       3.78169000       0.30094795       0.98350497       1.13203538
O        1.65258000       4.39018000       1.45262000      -1.22666834       1.82734363       0.14680212
O        6.30473000       4.23588000       0.86980000       2.94720727      -0.05230796       1.96486281
O        5.26981000       1.52033000       3.42162000      -0.87825785       0.00535568      -0.43482944
O        5.32321000       4.34019000       3.29752000      -0.16213190       0.04619909      -0.03586562
O        6.59691000       1.69819000       1.01605000      -0.52774054      -0.75846781      -0.24626290
O        9.52706000       0.11412000       1.47194000       0.20457751      -0.77936348      -1.02095049
O        2.54619000       0.07319000       3.66099000      -1.01485578      -0.57710557       1.72852234
O        4.34677000       2.85024000       1.06165000      -0.97750451      -0.00776053      -0.39289026
O        7.45570000       2.94862000       3.34277000      -1.53465147      -0.02756677       0.63399167
O        2.60042000       2.87728000       3.86481000       0.18573283       0.79964779       0.02370825
O        9.68214000       2.90879000       1.47274000      -0.35417563       0.29028568      -1.69204686
O        7.78808000       5.83552000       3.69234000      -1.05655355       1.37473424       0.12819551
O        4.27010000       5.84747000       0.76592000      -2.07514983       0.99836807       2.87960020
Zn       2.62932000       2.87716000       1.89329000       0.44962265       0.01762252       0.36603504
Zn       9.29834000       2.86057000       3.34961000       1.05604825       0.24601080       0.70795810
Zn       7.68109000       5.84122000       0.55110000      -0.43363865      -0.02490585       0.47507568
Zn       4.16745000       0.04875000       2.79754000       0.87413950      -0.59996719      -0.46178019
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.67610392 magmom=11.9999076 free_energy=-165.69329214 stress="-0.029805848406497984 -0.004853648211466899 -0.016294419024142585 -0.004853648211466899 -0.032149899681022734 0.013772893464755269 -0.016294419024142585 0.013772893464755269 -0.02418440032575964" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.02966000       5.72986000       2.52762000      -0.47956167       2.08652415       3.58140035
Cr       5.83699000       2.90383000       2.22773000       0.36376421       0.80125525      -0.33944671
Cr       0.19675000       1.58652000       0.39444000      -2.84890931      -0.55470705      -2.20729681
Cr       0.18689000       4.33810000       0.30899000      -1.65721357       0.80204472      -2.89763396
Cr       6.85280000       4.58020000       4.53170000      -1.69121466      -2.38090012       1.38957179
Cr       6.74556000       1.40107000       4.52333000      -1.16465310       0.63372797       2.46482742
O        1.58656000       1.24384000       1.36265000       1.65934189       0.45103483       0.89578110
O       10.39318000       4.48657000       3.99868000       0.15262075      -0.93322109      -1.36258950
O       10.49589000       1.19705000       3.86659000      -0.24647893       1.70553577      -0.38164437
O        1.58436000       4.57962000       1.38383000       2.02716441      -1.69330232      -0.07565076
O        6.53446000       4.19310000       1.06551000      -0.12344696       1.10005534      -0.36884061
O        5.35305000       1.49694000       3.29496000      -0.77310840      -0.06310974      -0.26819041
O        5.40422000       4.34035000       3.41316000      -1.58666481       0.38054305      -0.34880388
O        6.49646000       1.65167000       0.81423000       0.90828829      -0.43322928       1.03986264
O        9.44215000       0.22660000       1.54661000       0.87098176      -1.05761703      -0.36099658
O        2.44943000       5.84002000       3.68932000       0.54305360      -0.45633442       0.65395294
O        4.31041000       2.93026000       1.00011000      -0.77711863       0.25914054       1.04796662
O        7.24093000       2.95483000       3.58161000       3.05024096      -0.07714697      -2.48594240
O        2.74776000       2.83127000       3.91598000      -0.50072489       1.50551560      -0.42729022
O        9.59568000       3.04661000       1.33367000      -0.28330307      -1.47216205       0.58127541
O        7.62397000       5.84685000       3.67239000       1.17245669       0.44497125      -1.24107019
O        4.17047000       0.08792000       0.95468000       0.58194203      -0.14776623      -1.94159448
Zn       2.52339000       2.93502000       1.82314000       0.95843270      -0.42706414       0.65541620
Zn       9.24913000       2.77315000       3.32825000       0.79399726       0.24864012       0.48957535
Zn       7.73322000       0.01873000       0.54802000      -0.87595181      -0.20116376       0.41181809
Zn       4.22046000       0.02040000       2.79085000      -0.07393471      -0.52126439       1.49554299
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.10448538 magmom=11.9999686 free_energy=-166.11045725 stress="0.0018956829044749473 0.004423527867022038 -0.01067279716730716 0.004423527867022038 -0.0019314394304760537 0.014819230234519722 -0.01067279716730716 0.014819230234519722 0.008247307449413507" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95050000       5.68380000       2.59848000       2.61631250       1.71062343       1.21024438
Cr       5.87989000       3.01865000       2.15941000       0.83165327      -0.62455455       2.10326780
Cr       0.22407000       1.57355000       0.34586000      -0.22060257       0.82809101      -0.07425844
Cr       0.11527000       4.43591000       0.26229000      -0.42629479      -3.32938667       0.56003932
Cr       6.86349000       4.49233000       4.57469000      -0.86479210       0.12425471      -1.44434172
Cr       6.74345000       1.35267000       4.63651000      -0.50773182       2.39532667      -2.13630181
O        1.66678000       1.23323000       1.43376000      -0.55306688       0.53723755       0.02958318
O       10.33141000       4.39404000       3.73476000       0.23436273       0.36043903       0.63733968
O       10.58022000       1.43433000       3.90380000      -0.54114515      -1.73388169      -1.33872452
O        1.69384000       4.58696000       1.31646000      -1.56901771       0.61325589       0.66051985
O        6.67823000       4.33853000       1.15910000      -1.19224072       0.13723441      -1.12033459
O        5.34885000       1.54901000       3.14972000       0.02304907       0.21044201       1.03027585
O        5.30211000       4.34524000       3.47424000       0.32103511      -0.83034384      -0.37309386
O        6.52964000       1.57338000       0.85032000       0.08183302       0.74316733       0.52538085
O        9.53386000       0.12413000       1.48304000      -0.80886366      -0.69707557      -1.35500636
O        2.42808000       5.73280000       3.81341000       0.93545220       2.11970437      -1.72013302
O        4.24820000       3.02085000       1.09209000       1.23982379      -0.04604082      -0.57418354
O        7.40384000       2.96539000       3.46336000      -0.25435771      -0.09353302      -0.03046570
O        2.71539000       3.03767000       3.90944000      -0.76320756      -0.35987419       0.00273076
O        9.46861000       2.88737000       1.27794000       1.05124382       0.43124568      -0.13623665
O        7.56537000       0.08516000       3.52371000      -0.12356771      -1.45590548       1.26135700
O        4.14663000       0.09576000       0.85672000      -0.08142520      -1.18061568       1.10421416
Zn       2.46052000       2.96723000       1.79693000       0.78215135      -0.84476549       1.04724549
Zn       9.25648000       2.69969000       3.32914000       0.62884531       0.37437024      -0.42800820
Zn       7.74422000       0.03387000       0.57020000      -0.34521253       0.18811354       0.43094959
Zn       4.27033000       5.80742000       2.85417000      -0.49423608       0.42247113       0.12794051
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.41654206 magmom=12.0000068 free_energy=-165.42335151 stress="-0.030540849014241218 0.04014407583096846 0.007980621140018573 0.04014407583096846 -0.04489256161663747 -0.023692270856534022 0.007980621140018573 -0.023692270856534022 -0.029246695771033435" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97792000       5.74448000       2.72521000       1.65953824       0.39037690      -4.21820168
Cr       5.96397000       3.13735000       2.18816000       1.22965804      -2.34835168      -0.43289686
Cr       0.21637000       1.63078000       0.26588000       2.02774484      -2.94964954       0.27565001
Cr      10.18647000       4.37927000       0.20396000       0.58977329      -0.03070696       0.55224652
Cr       6.82842000       4.41038000       4.56657000      -1.00882923       0.78274390      -1.80549857
Cr       6.72144000       1.34542000       4.63577000      -0.38763622       1.35457592      -0.26084577
O        1.67601000       1.35253000       1.46541000      -1.52154647      -0.77443963      -1.31293695
O       10.33378000       4.33534000       3.59303000       0.17389929       0.33962436       1.86590738
O       10.59769000       1.35733000       3.73647000      -0.93637424      -0.07271938       0.78597046
O        1.53281000       4.61961000       1.33393000       0.28416097      -0.38543406       0.57507001
O        6.53968000       4.47977000       1.02734000       0.72153255      -0.62092129       0.50675381
O        5.42124000       1.71769000       3.24707000      -0.91297974      -1.85834196       1.00606230
O        5.27124000       4.18153000       3.43578000      -0.55560929       1.70900244       1.13829779
O        6.52787000       1.65858000       0.98611000       0.14155085      -0.39322575      -1.32469521
O        9.59993000       5.74685000       1.26185000      -1.32709223       2.01831485       1.04654681
O        2.54098000       0.08822000       3.67952000      -0.98180448      -0.70236912       0.66585360
O        4.43282000       3.06911000       1.10753000      -2.18172554      -0.89577225      -0.40352297
O        7.48262000       3.01461000       3.31671000       0.75860416      -0.16640865       1.34031720
O        2.50826000       3.14531000       3.87960000       1.32769785      -1.92531704      -1.49071031
O        9.50806000       2.73733000       1.23736000      -0.94740377       2.20948707       0.71499714
O        7.44477000       0.01035000       3.63740000       1.32431160      -0.59513450      -0.80920428
O        4.14599000       5.78307000       0.80508000      -0.22006398       1.11670925       1.75034594
Zn       2.43095000       2.97214000       1.83060000       1.59469097       1.15835654       0.18517839
Zn       9.31696000       2.63882000       3.30897000      -0.54763482       0.79483869      -0.48987575
Zn       7.73628000       0.06084000       0.61468000      -0.73936398       0.77535711       0.85044394
Zn       4.30077000       5.75305000       2.95881000       0.43490134       1.06940480      -0.71125296
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.73999932 magmom=12.0000403 free_energy=-164.75701451 stress="-0.060536992932508533 0.040733920419718066 -0.05189342081304698 0.040733920419718066 -0.03055039237531733 -0.0029202134641459375 -0.05189342081304698 -0.0029202134641459375 -0.05381680635618473" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.12257000       5.81153000       2.61576000      -2.88674960       0.40027080      -1.40419585
Cr       6.09641000       3.14680000       2.19787000      -2.09428875      -1.85039476      -2.04117064
Cr       0.27197000       1.60777000       0.20340000      -5.06355302      -1.58429756      -2.18352101
Cr      10.14410000       4.26013000       0.17345000      -0.65611712       1.88395857       0.04949826
Cr       6.73950000       4.35826000       4.49520000      -0.92176387       1.74072515       2.39949002
Cr       6.70676000       1.37361000       4.56993000       0.46174527      -1.24679488       2.65791551
O        1.46102000       1.36984000       1.28476000       3.93339216       0.11904170       2.92655187
O       10.37016000       4.38350000       3.81875000      -0.11984005       0.32152103      -0.67420907
O       10.39866000       1.22873000       3.76552000       0.49955972      -0.12373381       1.08962837
O        1.29025000       4.54893000       1.39942000       2.72423876      -2.13091406      -0.74303201
O        6.44333000       4.45808000       0.96993000       1.16944741      -0.00227051       1.17292092
O        5.37125000       1.61797000       3.58654000      -1.85702054       0.22917155      -2.06641548
O        5.20159000       4.20121000       3.50335000       0.30961885      -0.53164191       0.05282480
O        6.45956000       1.74576000       0.90948000       0.90746314      -0.60599286       0.89855658
O        9.49012000       0.01094000       1.22004000       1.29964543       0.39586777       0.76064490
O        2.50640000       0.22991000       3.58648000       1.20338355      -1.16826147       0.93107156
O        4.37031000       2.93826000       1.08675000      -0.42201784       0.21569900       0.40686251
O        7.55605000       3.07431000       3.39072000      -0.00855846      -1.07826883      -0.06247321
O        2.50356000       2.90167000       3.62937000       0.32863811       0.52576830       3.46289326
O        9.44940000       2.91655000       1.24331000       0.40987784      -0.89183432      -0.84243727
O        7.47063000       5.83303000       3.73854000       0.95259733       0.49646191      -1.44733469
O        4.14858000       5.74025000       1.02945000       0.54224087       1.14480596      -0.68697314
Zn       2.47097000       3.01587000       1.87684000       0.99970618       0.20081061      -2.95708236
Zn       9.38628000       2.61850000       3.25303000      -0.16367734       2.01057139      -0.54749486
Zn       7.69890000       0.13063000       0.69883000      -1.09141211       0.08214123      -0.10516122
Zn       4.34286000       5.75513000       3.04586000      -0.45655591       1.44759000      -1.04735775
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.55800423 magmom=11.9999851 free_energy=-165.57535617 stress="-0.016567871666199763 0.00743041271820311 -0.021630817751350877 0.00743041271820311 -0.043571629765226945 0.013566551638449675 -0.021630817751350877 0.013566551638449675 -0.011235507100965932" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.99721000       5.83780000       2.41968000      -0.66968894      -0.01461101       1.08180575
Cr       6.12613000       3.04871000       2.13443000      -2.50613377      -0.17050941       1.57308952
Cr       0.12925000       1.54536000       0.09750000      -0.67307548      -3.13942611       2.12674285
Cr      10.10763000       4.15812000       0.16758000       0.95044829       3.10026092       0.38009875
Cr       6.63992000       4.40251000       4.53563000       2.16037329       0.26344406       1.96695903
Cr       6.67271000       1.31253000       4.61416000      -0.46587033       1.70625165      -1.06011744
O        1.64388000       1.37730000       1.39722000      -1.05746075      -0.10141508      -0.56131012
O       10.43384000       4.56287000       3.92420000      -1.07552606      -0.36997025      -2.05561059
O       10.31430000       1.17403000       3.96434000       1.08222438       0.90939421      -1.70285992
O        1.38597000       4.32996000       1.34763000      -0.06823417       2.15806424       0.11890881
O        6.51498000       4.38605000       1.11791000       0.30697576       1.34550003      -0.59364437
O        5.16446000       1.54802000       3.65092000       1.80761195       0.99746040      -0.14146683
O        5.16308000       4.14794000       3.55189000      -0.44467605      -0.23286307      -1.41431022
O        6.50602000       1.76822000       0.99143000       0.33683613      -1.62486150      -0.02273453
O        9.59247000       0.19928000       1.34494000      -0.39322148      -1.16006699      -0.14096997
O        2.51869000       0.10328000       3.63444000       0.15029717      -1.30217888       0.18364394
O        4.28684000       2.84952000       1.14112000       1.74936199       0.83909524      -0.43138078
O        7.53047000       2.98952000       3.44641000      -0.48207400      -0.35379334      -0.04592831
O        2.58979000       2.80240000       3.79094000       0.01664441       2.03162523      -0.79908620
O        9.37604000       2.95298000       1.19264000       0.04948124      -1.39572781       0.73447498
O        7.58179000       0.07635000       3.66117000      -0.76802048      -0.23790820       0.48545131
O        4.30397000       0.06264000       1.05492000      -0.32412585      -1.19927388       0.24036089
Zn       2.56542000       3.05515000       1.81766000       1.00861135      -1.36962672       0.29432159
Zn       9.44424000       2.68700000       3.17178000      -0.33605802       0.76281966       0.07053284
Zn       7.61592000       0.19665000       0.78279000       0.33291902      -1.04478820       0.37404035
Zn       4.36825000       5.82499000       3.07340000      -0.68761962      -0.39689520      -0.66101135
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.83139463 magmom=11.9998626 free_energy=-165.84700976 stress="-0.03460970902341106 0.016379088933963306 -0.023100414180004494 0.016379088933963306 -0.036093849447837355 -0.004928661096088814 -0.023100414180004494 -0.004928661096088814 -0.020198928232919078" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00488000       0.01750000       2.34191000       0.43262598      -0.50621851       3.67140368
Cr       6.04953000       2.97166000       2.16593000       0.48572433       1.28487618       1.18158122
Cr      10.15095000       1.43527000       0.11367000       2.48766023       0.17732265       1.16617224
Cr      10.11818000       4.14709000       0.16270000      -0.78282811       2.16366658      -0.70142907
Cr       6.65091000       4.46572000       4.62695000       1.55685370      -1.42321640      -1.25380737
Cr       6.63338000       1.32588000       4.59857000       2.65261497       2.31184657       0.09113749
O        1.64453000       1.38025000       1.43322000       0.03566491       1.22411189      -0.87929801
O       10.41654000       4.59679000       3.73686000      -0.37760728      -1.16237883       0.41153172
O       10.40554000       1.23635000       3.82358000      -1.14475393       0.01542388      -1.24079825
O        1.42406000       4.51452000       1.30333000       1.31314147      -1.69218149       0.02737176
O        6.54558000       4.42022000       1.17311000      -0.14364797      -0.70815271      -0.39945508
O        5.26466000       1.64592000       3.62141000      -1.89672388      -0.48503863      -1.33710864
O        5.21813000       4.09265000       3.47479000      -0.13144864       1.43422420       0.69265534
O        6.51861000       1.62885000       1.11329000      -0.74331522       0.23031471      -0.28941215
O        9.61176000       0.10125000       1.39717000      -2.12653163      -0.84698314      -1.48222992
O        2.50215000       5.64470000       3.69890000       0.15608972       1.36655155      -0.46128858
O        4.51280000       2.95744000       1.11407000      -2.65427766      -0.51886396      -0.02970591
O        7.37215000       2.90355000       3.48935000       2.21902240       0.14209129       0.70371834
O        2.64974000       3.01314000       3.83630000      -0.58635624      -1.84322035      -0.40681632
O        9.30922000       2.77268000       1.24897000       0.61697126       0.70427111      -1.42514055
O        7.50177000       0.05318000       3.71011000       0.03581069      -0.17626016      -0.15682960
O        4.38870000       5.82368000       1.08414000      -1.51698737       0.19671498       0.87605860
Zn       2.67895000       3.02934000       1.76944000      -0.30747010      -0.07820763       0.38437835
Zn       9.48145000       2.78950000       3.11031000      -0.84135800       0.78392681       1.00303698
Zn       7.56647000       0.19900000       0.85652000       1.84386403      -1.86123615      -0.25477468
Zn       4.35410000       0.03216000       3.06558000      -0.58273766      -0.73338444       0.10904841
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.6246358 magmom=12.0001068 free_energy=-166.63661188 stress="-0.024016631238063312 0.0027031253631934165 0.00624855329308273 0.0027031253631934165 -0.02566150919707641 0.004995100244318832 0.00624855329308273 0.004995100244318832 -0.02047583664878304" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.03007000       0.03646000       2.43511000      -1.17235950      -1.14178670      -1.34408287
Cr       5.99903000       2.98846000       2.27193000      -0.34791975      -0.32583992       0.14775242
Cr      10.13876000       1.36317000       0.19473000       1.43290945       0.80187631      -1.12270839
Cr      10.11194000       4.18332000       0.10656000       0.95730826       0.17334048      -0.36011311
Cr       6.74248000       4.47620000       4.65786000      -0.63284984      -0.95544035       1.06964065
Cr       6.70295000       1.42473000       4.56187000      -0.99858373      -0.40227101       1.23647419
O        1.58894000       1.48913000       1.34984000      -0.88921093      -1.48339297      -0.44273310
O       10.41950000       4.42561000       3.64391000       0.02197727       1.10758599       0.15673423
O       10.38042000       1.30014000       3.52487000       0.40993445      -0.60277799       1.67139171
O        1.52362000       4.53065000       1.27400000      -0.29091866      -0.49588791       0.33092655
O        6.52413000       4.29919000       1.14451000       0.76323898       0.91670624      -0.48394659
O        5.20006000       1.69061000       3.45509000       0.45760672      -0.08882144       1.05093600
O        5.31673000       4.31059000       3.51797000       0.02966234      -0.35477474       0.00338677
O        6.36251000       1.57069000       1.17737000       1.25000507      -0.71928793      -0.21998965
O        9.34983000       5.68217000       1.22045000       2.74356362       0.41094510       0.61905461
O        2.45269000       5.62386000       3.67212000       0.45023819       1.79964531       0.09810335
O        4.42899000       3.00066000       1.08983000       0.49222706      -0.80618407       0.07724562
O        7.51849000       2.86837000       3.59247000       0.15122005       0.77866388      -1.33753154
O        2.57023000       2.94983000       3.77702000      -0.44976661      -1.04505429       0.14097113
O        9.36702000       2.73595000       1.07876000      -0.57917308       0.50415758       0.95628198
O        7.41669000       5.83138000       3.75957000       1.64319812       1.27571333      -1.39877272
O        4.19966000       5.72419000       1.16020000       0.10111361       0.78032357      -1.57920954
Zn       2.76036000       2.99187000       1.75503000      -2.26418818       0.39029993       0.91574918
Zn       9.47728000       2.92378000       3.09494000      -1.19449781      -0.39480867      -0.39540936
Zn       7.60006000       0.11377000       0.91219000      -1.77987314       0.03755104       0.16289663
Zn       4.31296000       0.04319000       3.06688000      -0.30486197      -0.16048076       0.04695183
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.3958658 magmom=12.0000666 free_energy=-166.39635879 stress="-0.045574346693150795 -0.00744317453842602 -0.016985718594752324 -0.00744317453842602 -0.009454466625805853 0.006158062333398394 -0.016985718594752324 0.006158062333398394 -0.02893187887541044" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.97675000       0.01322000       2.46680000      -1.82781615      -1.40347207      -1.81362560
Cr       5.95868000       2.99129000       2.40743000      -0.04713202      -0.19359051      -1.87685395
Cr      10.20401000       1.33104000       0.23312000      -2.77707669       1.99126975      -2.11495714
Cr       0.02253000       4.18311000       0.01747000       1.57900841      -1.25532453       0.40223716
Cr       5.05864000       4.51922000       0.05293000       0.54432916       0.48635385       0.26156029
Cr       6.75864000       1.49239000       4.57773000       0.00311772      -2.38989409      -0.64522765
O        1.43239000       1.37806000       1.19657000       2.77376664      -0.08788394       1.74067717
O       10.50051000       4.46350000       3.65433000      -0.90912041       0.52783218      -0.48713016
O       10.39740000       1.26602000       3.52903000      -0.39645342       0.41311463       0.95849505
O        1.47561000       4.44490000       1.26313000       0.77819642      -0.38665584       0.28759054
O        6.55191000       4.21509000       1.04109000       0.74138393       0.39986755       0.55266556
O        5.18800000       1.70239000       3.47602000       0.46448734      -0.35129842       1.02149310
O        5.43198000       4.41289000       3.56200000      -1.34702505      -1.14068883      -2.24622489
O        6.33627000       1.46764000       1.17860000       1.40843266       0.51330398       0.93482062
O        9.52728000       5.54172000       1.15948000      -0.80670329       2.04198455       1.33527721
O        2.45832000       0.06121000       3.60317000       0.56240909      -1.26942028       0.30742132
O        4.44593000       2.92569000       1.09026000      -0.78400098       0.70393329       0.88966301
O        7.60608000       2.93782000       3.51123000      -1.83312680       0.17632364       0.05032656
O        2.39661000       2.69871000       3.72342000       0.95277396       1.59054830      -0.52792290
O        9.35066000       2.83389000       1.03443000      -0.10196791      -1.03429496       0.61261399
O        7.57751000       0.06225000       3.67765000      -0.05649566       0.79392861       0.12374628
O        4.06305000       5.78810000       0.89401000       0.89518084       0.70472376       1.20251742
Zn       2.71353000       2.96186000       1.78911000      -1.37158584      -0.05057199       0.02322605
Zn       9.42344000       3.04125000       3.05546000       0.30562419      -0.99599497      -0.53744414
Zn       7.58223000       0.01251000       0.97580000       0.33573674       0.15961116       0.43152897
Zn       4.25901000       0.04467000       3.06736000       0.91405712       0.05629517      -0.88647388
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.42026329 magmom=12.0000264 free_energy=-165.42391839 stress="-0.03010249691193097 -0.010453681493390569 -0.021311058198409585 -0.010453681493390569 -0.026155278079813563 0.011744976281456423 -0.021311058198409585 0.011744976281456423 -0.03027388116285263" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.98631000       5.78201000       2.40147000       3.17083073       2.14745914       1.94775188
Cr       5.91597000       2.93502000       2.46350000      -1.21754302      -1.18119522      -3.46804703
Cr      10.18437000       1.39541000       0.18528000      -0.56679791      -0.51742526      -0.21449991
Cr       1.94921000       4.09176000       4.62743000      -2.16387287       2.40676225       0.54232070
Cr       5.15806000       4.64216000       0.08176000      -1.09050221      -2.51845539      -1.06443338
Cr       6.84501000       1.45828000       4.58314000       0.83360151       1.84060841       0.27614156
O        1.63662000       1.25369000       1.23545000      -1.50255910       0.06973043      -0.26051219
O       10.51435000       4.61234000       3.69271000      -0.90935450      -2.10191472       0.53058316
O       10.33655000       1.29216000       3.71668000       0.33038449       0.10236524      -0.91976012
O        1.43447000       4.32982000       1.23824000       0.98364065       0.67446672       0.48593927
O        6.61870000       4.14693000       1.02332000       0.34874196       0.12791332       0.10997792
O        5.26218000       1.67553000       3.68174000      -0.75021886      -0.09159207      -1.15605654
O        5.38521000       4.33387000       3.35338000      -0.51246576       1.98674668       1.20966924
O        6.46584000       1.45385000       1.21946000      -0.08184311       1.00353013       0.84193455
O        9.59970000       5.74673000       1.29016000      -2.88065343      -0.28929660      -1.81117357
O        2.49254000       0.12413000       3.55272000      -0.87869144      -1.74397688       0.28887402
O        4.46731000       2.99006000       1.20299000      -1.66193131       0.18898071      -0.46589173
O        7.40600000       3.04918000       3.44264000       3.22016248       0.10719362       1.80906076
O        2.36019000       2.70882000       3.61056000       0.95161744       0.73221482       1.49573342
O        9.34815000       2.84684000       1.07368000       0.88434780      -0.22467736      -0.46984746
O        7.73079000       0.19235000       3.68375000      -0.22598557      -0.67979214      -0.45257687
O        4.14180000       0.13120000       0.74504000      -0.16118031      -1.64320529       2.37855863
Zn       2.56272000       2.91655000       1.82975000       1.25302845      -0.67300846      -2.41605440
Zn       9.37255000       3.10552000       2.98394000      -0.03458291      -0.82615131       0.94537192
Zn       7.57305000       5.76293000       1.06706000       1.28990770       0.81460659       0.32731943
Zn       4.25079000       0.05017000       3.02250000       1.37191911       0.28811264      -0.49038324
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.40075025 magmom=11.9999033 free_energy=-165.40645925 stress="0.0001297849358806472 -0.018443625931356494 -0.0010226931592484765 -0.018443625931356494 -0.035479444314707606 -0.0019652160124692293 -0.0010226931592484765 -0.0019652160124692293 -0.024519653557536172" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92777000       5.81292000       2.40068000       0.83096130       0.11171817       2.01558625
Cr       5.82472000       2.83831000       2.37980000      -0.17363181       3.76649836       2.35224255
Cr      10.11704000       1.46884000       0.12043000       0.44552091      -2.41153240      -0.45460950
Cr       1.99278000       4.09541000       4.65057000      -2.63051624       3.70389345      -0.97317849
Cr       5.21084000       4.67160000       0.04621000      -2.40706798      -2.99629715       0.24538811
Cr       6.98144000       1.47429000       4.61233000      -1.85989493       1.92810859       0.12873945
O        1.64890000       1.18047000       1.27484000      -1.82669668       0.10659570      -0.97549444
O       10.42704000       4.45114000       3.81934000       0.22507196      -0.01907690      -0.95228681
O       10.34056000       1.34282000       3.73943000       0.34350279      -0.07204848      -1.48201784
O        1.47361000       4.37668000       1.21192000       0.07581861       0.66716626       0.99588520
O        6.64796000       4.10901000       1.01904000      -0.17505918       0.97992438       0.43543171
O        5.28489000       1.65732000       3.68607000       0.06753417      -0.24259478      -0.19841795
O        5.34388000       4.43820000       3.30955000       1.70552631      -0.97485106       1.01935097
O        6.50690000       1.63120000       1.32311000       1.00821787      -2.10652218      -1.42745841
O        9.34121000       0.11329000       1.25114000       3.69033665      -0.16492408       0.58617232
O        2.37496000       5.65343000       3.55822000       1.00772993       1.34210574       0.05221626
O        4.29675000       3.12505000       1.25447000       0.67023608      -0.80764236      -0.95074743
O        7.50898000       3.12988000       3.62232000      -0.11422871      -1.23315061      -1.50453861
O        2.59933000       2.83995000       3.64944000       0.37465544      -1.35830395       0.38645774
O        9.49191000       2.84524000       1.07099000      -0.01863688      -0.11634142       0.60316346
O        7.77227000       0.17421000       3.68803000       0.09086993       0.06401081      -0.40924800
O        4.30725000       0.10784000       0.97813000       0.57811536      -0.05924289      -0.22415341
Zn       2.44289000       2.82639000       1.76199000       1.06014856      -0.01019453      -0.94542502
Zn       9.34045000       3.11975000       2.95181000       0.04526000      -0.79475006       1.18550250
Zn       7.62506000       5.69856000       1.17324000      -2.27398474       0.29052355       0.22247582
Zn       4.29763000       0.07482000       2.95193000      -0.73978872       0.40692784       0.26896356
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.01373077 magmom=12.0000204 free_energy=-165.02351019 stress="-0.034100237258935795 -0.031078986051573273 -0.015616885164325075 -0.031078986051573273 -0.03776275489514371 0.011921931747114407 -0.015616885164325075 0.011921931747114407 -0.039960105882728414" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.93542000       0.02020000       2.49635000       0.79691800      -1.85060692      -0.50438682
Cr       5.71990000       2.91018000       2.38193000       3.03923487       0.89564460       0.79051126
Cr      10.08433000       1.48088000       0.04284000       1.77685552       0.34477783       0.66049648
Cr       0.14184000       4.19929000       0.00480000       0.94081190      -0.12870544       0.00539454
Cr       6.92195000       4.58390000       4.65046000       0.05425422       0.03738187       0.82335072
Cr       5.27572000       1.56787000       0.00370000      -1.14879579      -1.84214529       0.42150332
O        1.37179000       1.17937000       1.16990000       2.24556503       0.87063235      -0.01359304
O       10.45373000       4.32985000       3.80943000      -0.36958214       1.19792242      -0.74115974
O       10.42817000       1.40659000       3.51427000      -0.50463152       0.62353302       0.81824198
O        1.40814000       4.56440000       1.26168000       0.70156709      -1.73546862       0.63598079
O        6.56453000       4.20362000       1.06969000       0.21796687      -1.26040466       0.47057468
O        5.33758000       1.63154000       3.57530000      -0.35371008      -1.03338571       0.68363975
O        5.60494000       4.36936000       3.47557000      -2.76138958       0.76031197      -0.88079796
O        6.62244000       1.58267000       1.24320000      -0.19196083       0.36836961      -0.24752103
O        9.53094000       0.21004000       1.29333000      -3.41700194      -2.23581355      -0.60742993
O        2.39919000       5.55163000       3.53788000       1.55551758       2.82591146      -0.76349830
O        4.31490000       3.10980000       1.15744000      -0.62644375      -1.13706835      -0.16140567
O        7.53652000       2.98531000       3.62510000       0.34700193       0.20011817      -1.52782717
O        2.89046000       2.79387000       3.75841000      -2.21901616       0.63953155      -0.23803886
O        9.58456000       2.88204000       1.14950000      -0.63354718      -0.41098712      -1.11287702
O        7.74132000       0.07609000       3.68422000       0.27734844       0.60799961      -0.51102575
O        4.56630000       0.03488000       1.09386000      -0.93627988       1.10742761      -1.44556076
Zn       2.37222000       2.72407000       1.63685000       0.88967901       1.20225103       0.27650789
Zn       9.32266000       3.07954000       2.97883000      -0.04342780      -0.79959535       0.68344299
Zn       7.61925000       5.66915000       1.29252000       0.81942417       1.37122186       0.92270546
Zn       4.31748000       0.11390000       2.91727000      -0.45635799      -0.61885394       1.56277220
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.0217947 magmom=12.0000407 free_energy=-166.02625482 stress="-0.05284243949816597 -0.02048206164911728 -0.012141594252128535 -0.02048206164911728 -0.03368345798420978 -0.0038348031548058404 -0.012141594252128535 -0.0038348031548058404 -0.025667105327917165" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00307000       5.82235000       2.55383000      -0.73409286       0.98174857      -3.47141116
Cr       5.75637000       3.01024000       2.40343000       1.76248038      -2.44738152       0.88571939
Cr      11.90217000       1.52486000       4.64058000       0.52226911      -1.13415257       1.87830283
Cr       0.10934000       4.21700000       0.01775000       0.61905844       2.01719365       0.37869436
Cr       6.89256000       4.53054000       4.62412000       0.57180566      -0.07475717      -0.95251847
Cr       5.27498000       1.55074000       0.05926000      -0.68786110      -1.78333304      -1.68293533
O        1.39922000       1.27699000       1.09741000      -0.29341676      -2.10594007       0.39719407
O       10.51348000       4.49851000       3.69448000      -1.19700236      -0.44233329       0.32834860
O       10.46594000       1.58189000       3.44650000       0.64730533      -1.66409291       0.30027713
O        1.36501000       4.49238000       1.33734000       1.36649211      -0.46128490       0.23772658
O        6.49335000       4.14793000       1.17410000       0.98171687       0.69622493      -0.59934286
O        5.40460000       1.52794000       3.55892000       0.06873626       1.16591301      -0.60749706
O        5.42544000       4.34589000       3.53743000      -1.94191197       0.82280538       0.23123094
O        6.69128000       1.59135000       1.11108000       0.19119282       0.32685691       0.47792588
O        9.41771000       5.81892000       1.24600000       1.94730013       0.01976419      -0.75606937
O        2.57361000       0.07702000       3.41796000      -2.50851594      -0.46910906       1.44012162
O        4.32225000       2.90460000       1.10034000      -0.62962532       0.77196978       0.65122805
O        7.49457000       2.86325000       3.38123000      -0.37906863       1.22218367       0.98124594
O        2.75483000       2.88497000       3.83118000      -0.38081859       0.62853077      -1.61033084
O        9.49952000       2.90351000       1.05176000      -0.79384020      -0.61507156      -0.01797701
O        7.66162000       0.03234000       3.68019000       0.65752591      -0.49840841      -1.01465389
O        4.60952000       0.10690000       0.95490000      -2.05857614       0.02808411       1.94359185
Zn       2.35490000       2.69060000       1.53209000       2.12726757       2.46990715       0.63748715
Zn       9.31652000       2.99590000       3.03609000       0.23823367       0.57204109      -0.44204551
Zn       7.62712000       5.70117000       1.45107000      -1.43644146       0.40917149       0.90544861
Zn       4.32227000       0.12748000       2.95337000       1.33978704      -0.43653019      -0.51976150
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.30819596 magmom=11.9997027 free_energy=-166.31477797 stress="-0.014262646285894427 -0.005371424853086959 -0.02106676533149422 -0.005371424853086959 -0.02362730366212569 -0.005226691964721497 -0.02106676533149422 -0.005226691964721497 -0.0195181212882669" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.06649000       5.80585000       2.44263000      -1.85040312      -0.17942751      -0.52627074
Cr       5.84991000       2.99434000       2.43661000      -1.68291700       0.88197518      -2.05122550
Cr       1.80919000       1.53969000       4.65433000      -0.95885891       0.75321538       1.73625195
Cr       0.09712000       4.27600000       0.07745000      -0.61870001      -0.07249886      -1.54293806
Cr       6.89381000       4.49962000       4.60423000      -1.93465586      -1.07281681       0.23430581
Cr       5.24263000       1.41699000       0.05288000      -1.23298858       0.50654850       0.10112953
O        1.44797000       1.11078000       1.12267000       1.15642088       1.97188266      -0.84107237
O       10.41048000       4.61666000       3.65342000      -0.23579805      -0.97800467       0.04254677
O       10.55762000       1.52189000       3.47003000      -1.44242157      -0.77553928      -1.00129096
O        1.45224000       4.34611000       1.34063000       0.30875097       0.59533627      -0.25691917
O        6.53387000       4.21522000       1.13570000      -0.09137712       0.62365666       0.09975020
O        5.51110000       1.61556000       3.47297000      -1.11939290      -1.36845293       0.21985906
O        5.00718000       4.32090000       3.53233000       2.50081437      -1.10065114       0.33302235
O        6.71084000       1.68118000       1.01685000       0.13536588      -0.59600132       0.69832124
O        9.53107000       5.62469000       1.10151000      -1.19811475       2.33192674       1.48726101
O        2.42894000       0.30957000       3.47481000       2.10234489      -2.51618417      -0.55325828
O        4.30966000       2.80165000       1.14860000       1.18250174       0.87185770      -0.36684887
O        7.42736000       2.97350000       3.37309000       1.85426359       0.53009804       1.96905164
O        2.54375000       3.02616000       3.59932000      -0.03881721      -0.41912135       0.55025475
O        9.28770000       2.91401000       0.94893000       1.04083308      -0.65713220       0.62816740
O        7.62752000       5.83037000       3.58025000       0.17145986       0.06122660       0.18183040
O        4.34306000       0.12751000       1.00029000       0.63640294      -0.43551075      -0.55773532
Zn       2.42216000       2.75897000       1.47074000       0.78237815      -0.42539475       0.76549518
Zn       9.33203000       2.93586000       3.06888000       0.64499221       0.60288980      -0.46441851
Zn       7.59872000       5.75684000       1.63897000       0.57765441       0.38985828      -0.72582671
Zn       4.35850000       0.12876000       2.97745000      -0.68973788       0.47626393      -0.15944279
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-167.03180227 magmom=11.9998878 free_energy=-167.0318101 stress="-0.0016925852772997848 0.008550444721356404 -0.010410535482456093 0.008550444721356404 -0.022592069912945267 -0.019229897209844495 -0.010410535482456093 -0.019229897209844495 -0.0064820622490511385" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.89646000       5.78365000       2.33375000       0.36146916       0.17155997       1.35070213
Cr       5.86503000       3.02756000       2.38497000       2.00017424      -0.76955488      -0.80274850
Cr       0.05805000       1.61139000       0.06048000      -1.07344789      -2.27294693      -1.43171665
Cr       0.03085000       4.28244000       0.06561000      -1.04948364       1.91829382      -2.71981394
Cr       6.80545000       4.42618000       4.61907000      -0.58099940       0.20517901       1.13507485
Cr       5.16613000       1.29807000       0.04877000       0.02828396       2.36937267       0.44806191
O        1.58010000       1.25034000       0.99382000      -0.01654196       0.10039715       0.06995846
O       10.32023000       4.56599000       3.62893000       0.86285676      -0.31504328      -0.16263612
O       10.49540000       1.30154000       3.39541000      -0.12129960       1.22155799       0.45899763
O        1.47502000       4.38992000       1.21134000       0.17059294       0.03303155      -0.12976937
O        6.48659000       4.39672000       1.08502000       0.05359981      -0.51514137       1.49958586
O        5.49046000       1.56228000       3.44035000       0.05887821       0.15889430      -0.17205130
O        5.10253000       4.12917000       3.55357000       0.28979112       1.93882705       0.54533935
O        6.67234000       1.64236000       1.00917000      -0.08776505      -0.22506274       0.70002992
O        9.54658000       5.83905000       1.18332000      -1.21269899       0.00663848      -0.58095430
O        2.49094000       0.08059000       3.47176000      -0.21367481      -0.50225852       0.61476648
O        4.49463000       2.86404000       1.13745000      -2.09550677       0.11999038      -0.23541080
O        7.54876000       3.13723000       3.63116000      -0.16197835      -2.26373232      -2.24611859
O        2.38432000       3.04939000       3.47142000       0.22191663      -0.40226635       1.64364115
O        9.28247000       2.87337000       0.98857000       0.69057655      -0.02393730       0.49015451
O        7.58255000       5.82425000       3.62882000       0.41046311      -0.65077284      -0.10783869
O        4.22395000       0.02793000       0.92162000       0.16014060      -0.21691604       0.73262116
Zn       2.53533000       2.81220000       1.45669000       0.79979056       0.31484004       0.63387695
Zn       9.37771000       2.91226000       3.07460000       0.66627109       0.02763660      -0.08410908
Zn       7.58644000       5.83003000       1.76560000       0.64470241       0.53291691      -1.52167647
Zn       4.36852000       0.13285000       2.99012000      -0.80611070      -0.96150331      -0.12796654
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.63476724 magmom=12.0001023 free_energy=-166.6347953 stress="-0.039602222517963234 -0.0029500575895558593 -0.012707075883952383 -0.0029500575895558593 -0.04180355280465718 0.010039111251023443 -0.012707075883952383 0.010039111251023443 -0.029480306476083615" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.03410000       5.75540000       2.30723000       0.28667337       1.02759642      -0.39575867
Cr       5.97507000       3.05689000       2.29161000       0.85356727      -2.71549541       1.35229859
Cr      10.17592000       1.63598000       0.06815000      -1.30639147      -2.87796135      -0.08161296
Cr      11.85898000       4.29348000       4.58537000       0.87508015       0.52661610       1.06927294
Cr       4.94682000       4.36830000       0.01332000       1.94137553       0.91268576      -0.98809150
Cr       5.09934000       1.27457000       0.05895000      -0.81956426       1.94592857       0.10486556
O        1.62764000       1.45204000       0.81032000      -0.16602623      -1.07090093       1.11212407
O       10.41452000       4.49636000       3.54066000      -1.71146530       0.17992633      -0.28503679
O       10.46570000       1.28708000       3.41744000       0.96883991       0.33895492       0.45628035
O        1.41915000       4.50983000       1.02114000       0.55311438      -0.35950928       1.39461905
O        6.41420000       4.44700000       1.29060000       0.99964994       0.12514282      -0.54224161
O        5.50386000       1.52185000       3.46961000      -0.75732018       0.46531451      -0.85642297
O        5.29561000       4.20472000       3.61778000      -1.41678795       0.31319236      -0.76449770
O        6.52977000       1.54216000       1.10060000       0.75276673       0.67330681       0.65351416
O        9.40630000       0.24589000       1.22675000       0.88061063      -1.76806439      -0.47249439
O        2.47774000       5.58606000       3.51216000      -0.01495777       2.21348198      -1.47586150
O        4.43328000       2.93137000       1.10433000       0.68446636      -0.70169020       0.74331209
O        7.57179000       2.95091000       3.54187000      -0.51522657      -0.13475248      -0.19117726
O        2.31535000       2.95874000       3.56492000       1.14269858       0.37994408      -1.11869163
O        9.41513000       2.84781000       1.12097000      -0.34187448       1.00773135      -0.80819713
O        7.56703000       5.76458000       3.76644000       0.76878877      -1.34960526      -1.06838476
O        4.17979000       5.80056000       0.94883000      -0.29147293       0.91498834       1.34596520
Zn       2.67511000       2.87801000       1.48342000      -2.41722017       0.72676084       0.76939387
Zn       9.45486000       2.88935000       3.07649000      -0.57218607      -0.30317633       0.02583465
Zn       7.60272000       0.07651000       1.80422000       0.08941710       0.03481424      -0.15668317
Zn       4.34104000       0.08885000       2.99832000      -0.46655534      -0.50522983       0.17767154
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.08405288 magmom=11.9999798 free_energy=-166.0880262 stress="-0.051611300312640294 -0.00736682143951554 -0.030694911142470718 -0.00736682143951554 -0.02359894700068763 0.019944024937802913 -0.030694911142470718 0.019944024937802913 -0.03568420620284213" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.85692000       5.78156000       2.25773000       0.00623054       1.21028856      -0.83306898
Cr       6.13743000       2.95218000       2.27234000      -2.38583565       1.29326780       0.51841649
Cr      10.08363000       1.58345000       0.09000000       1.75789930       0.02302413       0.40389688
Cr      11.84155000       4.27889000       4.49076000       1.06656187       0.49636762      -0.34811540
Cr       4.94712000       4.36806000       0.04757000       0.28864449       1.04077325       0.16382433
Cr       5.00668000       1.30937000       0.03011000       0.38096718      -0.14177273      -0.91757668
O        1.51971000       1.43582000       0.79171000       1.18195397      -0.46910542       1.60104368
O       10.31162000       4.50494000       3.42032000       0.05533309       0.29486493       1.08624517
O       10.62056000       1.36314000       3.55148000      -2.54053876      -0.69897432      -2.48665371
O        1.36078000       4.54736000       1.01888000       0.83295400      -0.73061379       0.18862007
O        6.51623000       4.47350000       1.39136000       0.06334988      -0.62667343      -1.05001963
O        5.43738000       1.59165000       3.48178000      -1.25480773      -0.56984148       0.62687525
O        5.28183000       4.33931000       3.58567000       0.80338140      -1.51414504       0.53707607
O        6.44624000       1.57864000       1.25395000       1.87259831      -1.58350159      -1.43743861
O        9.43020000       0.16777000       1.15928000      -0.49760460      -1.05385332       0.06017641
O        2.37805000       5.63235000       3.32203000       0.96764913       0.67993386       0.86443552
O        4.51765000       2.85351000       1.16490000      -0.80455244       0.53293765      -0.42576242
O        7.53266000       2.71106000       3.39939000       2.39633170       0.84344088       2.10526799
O        2.44689000       2.88790000       3.45614000      -0.47884392       1.11948029       1.34763792
O        9.48035000       2.95255000       1.10125000      -0.88375148      -0.35919010      -0.45548219
O        7.64040000       5.65686000       3.79442000      -0.11292766       1.23987974       0.08155817
O        4.15610000       5.84612000       1.11951000       0.38197016      -0.63824268      -1.41002434
Zn       2.68942000       2.99125000       1.55778000      -1.84293324      -0.11150523      -0.39707736
Zn       9.50453000       2.84465000       3.08013000      -1.16587812      -0.21646460      -0.38558619
Zn       7.62348000       0.17256000       1.82474000       0.19540495      -0.66793207       0.02971147
Zn       4.29078000       0.01372000       3.01841000      -0.28355637       0.60755711       0.53202008
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.75230892 magmom=12.0000151 free_energy=-165.75251689 stress="-0.01299085655088845 0.020412674792164836 0.0012303189825699397 0.020412674792164836 -0.031021189159022338 0.008404112814526472 0.0012303189825699397 0.008404112814526472 -0.01618609336407064" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.83473000       5.84736000       2.14419000       0.08379258      -0.96751579       1.63348006
Cr       6.22215000       2.86315000       2.31491000      -1.07593347       0.36779878      -1.04258968
Cr      10.05671000       1.57151000       0.13315000       0.41901635      -1.71164440      -2.52209866
Cr       1.75546000       4.23582000       4.38734000      -2.51232985       4.29877426       1.26823475
Cr       4.98963000       4.45598000       0.09016000       2.42965210      -2.18204117      -0.68776888
Cr       6.67120000       1.32024000       4.62041000       2.30917333       1.41451287       0.24394401
O        1.48610000       1.31842000       1.04052000       0.17468438       1.17049846      -0.55817555
O       10.21952000       4.61749000       3.44186000       1.74025608      -1.22457610       0.21051700
O       10.50300000       1.32420000       3.42394000       0.46162867      -0.51353589       0.21309863
O        1.38876000       4.45176000       1.03257000       0.18346612       0.37794569      -0.23037216
O        6.64903000       4.31343000       1.28619000      -0.16604023       0.08971279       0.51395074
O        5.20069000       1.60873000       3.61209000       0.74320621      -0.33178310      -0.49814229
O        5.39228000       4.20564000       3.62147000      -0.44987375       0.35231191      -0.47922662
O        6.61482000       1.50049000       1.13609000      -0.76523267       1.15957798       0.37074438
O        9.42986000       5.74544000       1.03068000      -0.18888113       1.26566544      -0.03104365
O        2.39221000       0.04892000       3.22195000      -0.11965098      -1.06316814       1.90218431
O        4.61223000       2.85027000       1.15578000      -1.92105247       0.51768551       0.31352601
O        7.73005000       2.61099000       3.55381000      -2.13962575       1.13068534      -0.53351600
O        2.55646000       2.98220000       3.55521000       0.48920255      -1.85978521      -0.59836494
O        9.36278000       2.97406000       0.96268000      -0.25136553      -0.44159396       0.28428505
O        7.66168000       5.78038000       3.84451000      -0.21721903       0.29707162      -0.96224919
O        4.27901000       5.81898000       0.99799000      -1.78423917      -0.24378213       2.50042327
Zn       2.57163000       3.12787000       1.63253000       0.76475701      -1.30767655      -0.72628538
Zn       9.50638000       2.79158000       3.06620000      -0.34702078       1.91135154      -0.45355143
Zn       7.66007000       0.23615000       1.85709000       0.91519326      -2.49957121       0.14843017
Zn       4.22950000       5.79352000       3.07302000       1.22443616      -0.00691853      -0.27943396
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.96375516 magmom=11.9998825 free_energy=-164.9663901 stress="-0.006976240075466217 0.016107303736035142 -0.00751735189718729 0.016107303736035142 -0.023972668538142738 0.019259016121826063 -0.00751735189718729 0.019259016121826063 -0.024104889978182362" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.79522000       0.02527000       2.07806000       2.11742276      -0.73942977       1.64839013
Cr       6.23219000       2.81413000       2.32465000      -3.60451396       0.29808465      -0.73594228
Cr      10.07550000       1.51789000       0.08334000       0.74151723       0.67738629      -2.35216565
Cr       1.74348000       4.33501000       4.32076000       1.76414918      -1.97224863       3.07248154
Cr       5.15112000       4.47651000       0.12618000      -0.42080084      -1.50316714       0.53551264
Cr       6.64646000       1.38867000       4.56771000       0.87430861       0.64709381       3.70623984
O        1.51823000       1.45622000       1.16896000      -1.23134100      -0.25892850      -1.06819558
O       10.45373000       4.53215000       3.50048000      -3.47682223      -0.77623670      -3.01405728
O       10.40045000       1.21040000       3.33082000      -0.41452448       1.06785696       1.23401236
O        1.37133000       4.48899000       0.94671000       0.21828807       0.93394257       0.92167367
O        6.67805000       4.06462000       1.19517000       0.81828847       2.67975250      -0.73804114
O        5.13451000       1.55039000       3.70190000       0.35508944      -0.54982940      -1.29778861
O        5.52843000       4.07738000       3.60649000      -0.71402634       1.37022298      -0.62398218
O        6.66653000       1.56387000       1.05373000      -0.39578566      -1.07885794       1.31017469
O        9.39538000       5.69536000       0.92549000       0.16486107       1.08279034       1.37009451
O        2.36118000       0.09584000       3.48218000       0.34792097      -0.62184467      -1.10790110
O        4.38614000       2.95969000       1.19476000       0.81737668      -0.59544226       0.14936728
O        7.58293000       2.75287000       3.64998000       1.25910172       1.21309803      -1.25109490
O        2.69785000       2.86840000       3.65064000      -1.57277187       0.85001342      -0.25563324
O        9.18130000       2.83865000       0.89935000       0.90671764       0.23422729       0.30791312
O        7.61096000       0.10563000       3.73996000       0.18234337      -1.11912636      -0.06660150
O        4.30494000       5.77204000       1.08765000       0.16237424       0.02813682       0.23019723
Zn       2.47442000       3.19910000       1.67793000       1.29527373      -1.54302646      -0.10522500
Zn       9.48937000       2.82106000       3.02351000      -0.87905919       0.60798311      -0.12561680
Zn       7.74285000       0.18820000       1.88940000      -0.53347323      -0.70037513      -1.46825843
Zn       4.22075000       5.71884000       3.13557000       1.21808564      -0.23207583      -0.27555332
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.91510626 magmom=11.9998866 free_energy=-165.92654907 stress="-0.027342313863078435 0.01492579193176553 -0.014551362007990676 0.01492579193176553 -0.013474523157890285 0.003592759091145515 -0.014551362007990676 0.003592759091145515 -0.026947920734507826" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.80278000       0.07152000       2.09084000       0.83409052       1.08275627       3.48999009
Cr       6.06642000       2.80671000       2.31197000      -1.58793905       2.08681692       1.12088980
Cr      11.89649000       1.48872000       4.63925000      -1.24764899       0.83006802      -1.22778275
Cr       1.74884000       4.31560000       4.40603000      -2.71004592      -1.49484558       0.93036408
Cr       5.28797000       4.41527000       0.15566000      -2.92474897       2.36334997      -0.62918430
Cr       4.89578000       1.48825000       0.01842000       1.24009642      -1.98081770       1.25637889
O        1.40905000       1.63757000       1.04189000       0.72240890      -1.59894623       1.21428359
O       10.40631000       4.33056000       3.17423000       2.04229150       2.72601712       1.15090411
O       10.32480000       1.24729000       3.46141000       0.35669707      -0.36051582      -0.90403268
O        1.36738000       4.68455000       0.93201000       2.11946975      -1.71491422       0.00966747
O        6.74171000       4.18501000       1.07783000       1.13820734       0.17576895       1.14608105
O        5.25760000       1.42994000       3.59483000       0.08357147       1.23353581      -0.32361139
O        5.55714000       4.24193000       3.49055000      -0.81143489      -0.28725229       0.09386409
O        6.55297000       1.51227000       1.22367000       0.23641642      -0.80324341      -0.63135125
O        9.40972000       5.83854000       1.03357000       0.84085058      -0.46723583      -1.06811045
O        2.36701000       5.83962000       3.53329000       0.47700275       0.58005753      -2.23431108
O        4.36679000       2.98136000       1.24516000       0.53689286      -0.48513973      -0.59140226
O        7.51369000       3.03841000       3.53200000       1.29747657      -1.88537236       0.19592947
O        2.59415000       2.87555000       3.63036000      -0.14401813       0.72306687      -0.68130942
O        9.20016000       2.69575000       0.88400000       0.21042357       1.62679394       0.11528632
O        7.52739000       0.07170000       3.72545000       0.50994906       0.54160867       0.48401382
O        4.39219000       5.80714000       1.19497000       0.11630734      -0.54879401      -1.25507631
Zn       2.43300000       3.18167000       1.72000000       0.40771400      -0.28296132      -0.77630472
Zn       9.43473000       2.88086000       2.95839000      -1.90756505      -2.00927980      -0.56170988
Zn       7.80906000       0.08748000       1.85040000      -2.19952378      -0.21246082       0.11862908
Zn       4.27687000       5.62306000       3.18889000       0.36305864       0.16193904      -0.44209538
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.66267556 magmom=11.9999864 free_energy=-165.68053037 stress="-0.024178008046739315 0.02549710625511582 0.004862413087834268 0.02549710625511582 -0.0481561137632099 -0.00558002035102471 0.004862413087834268 -0.00558002035102471 -0.048794666015638324" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.84395000       0.17283000       2.21615000       1.27705019      -1.47303874      -1.54048286
Cr       5.86061000       2.88505000       2.36683000       3.74373098      -0.18866336       1.08140654
Cr       1.74725000       1.51790000       4.54593000       0.42870989      -1.38053752      -1.14791061
Cr      11.83419000       4.21320000       4.55113000       0.57959391       3.20737233       0.72476121
Cr       5.29511000       4.48621000       0.14392000       0.49835926      -1.22256478      -0.88337152
Cr       4.97649000       1.46085000       0.18494000       1.26224831      -0.29952685      -2.89823474
O        1.42900000       1.54597000       1.06935000       0.67951221      -0.38901749       0.04809854
O       10.56977000       4.50207000       3.06583000      -1.24828428      -1.76623759       1.75015741
O       10.32374000       1.28397000       3.45111000      -0.37912371       1.04098269       0.36632552
O        1.58532000       4.62732000       0.88072000      -1.07404600       0.27996302      -1.14303570
O        6.83413000       4.32336000       1.07895000      -1.20380006      -1.34726314      -0.05194724
O        5.41534000       1.53554000       3.47084000      -1.35640400      -0.77764698       1.40283911
O        5.53941000       4.26154000       3.43690000      -0.01309826       0.03635631       1.20011016
O        6.46125000       1.42289000       1.31661000       1.01165831       0.89789729      -0.46068090
O        9.52054000       0.03044000       1.00481000      -1.07896766      -0.24999071      -0.04681788
O        2.43247000       5.80831000       3.25061000       0.43297352       0.74637197       1.66394043
O        4.43443000       2.97504000       1.17415000      -1.83546494       0.70854146       0.11468286
O        7.57431000       3.00800000       3.47546000      -0.88708098      -0.53039598       1.06382946
O        2.46473000       2.96746000       3.50890000       0.78131117      -1.71356284       1.08575729
O        9.28907000       2.81117000       0.87646000      -0.06486764       1.37919917       0.09181845
O        7.50969000       0.03509000       3.84243000       1.64506126       1.13549212      -2.75313661
O        4.49804000       5.77507000       1.04832000      -2.35926370      -0.67149711       2.30098108
Zn       2.40744000       3.14671000       1.71480000       0.33527432      -0.18965763      -1.97735472
Zn       9.33289000       2.87016000       2.87630000       0.56896100       0.39221260      -0.10081867
Zn       7.77788000       5.83648000       1.80356000      -0.61029475       0.53113716       0.44515921
Zn       4.32876000       5.56398000       3.21708000      -1.13374836       1.84407463      -0.33607582
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.54250864 magmom=12.0000501 free_energy=-166.54386561 stress="-0.012973537230633892 0.0009283544714672697 -0.018338490000764842 0.0009283544714672697 -0.0180197771114549 0.0037732803372086256 -0.018338490000764842 0.0037732803372086256 -0.020073282759513353" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93047000       0.17997000       2.26449000      -1.60811171      -2.21243282      -1.95699730
Cr       5.84277000       2.90190000       2.44560000       1.10252652      -0.34854878       0.82996519
Cr       1.77178000       1.50621000       4.43190000      -0.26673921      -0.76334574       2.07656344
Cr      10.05843000       4.25218000       0.00496000       1.37482846       2.28327866      -1.70334810
Cr       5.31779000       4.52231000       0.08653000      -2.46088804      -1.23947535      -0.36907757
Cr       5.10232000       1.38203000       0.21056000      -1.31423144       0.65399560      -1.44079220
O        1.54814000       1.39581000       1.09768000      -0.72298726       0.78061280      -0.96553608
O       10.59738000       4.49980000       3.33356000      -1.08749983      -0.04504850      -1.33778734
O       10.31129000       1.43874000       3.43848000       1.22391406      -1.01114029       0.32563659
O        1.54194000       4.60432000       0.65164000       0.63744851      -0.00120739       1.77022562
O        6.70656000       4.21829000       1.08949000       0.94706266      -0.07207360       1.25236564
O        5.38116000       1.60008000       3.61234000      -0.80725175      -1.25897879      -0.11625634
O        5.55000000       4.25112000       3.60691000      -0.73495885       0.92398688      -0.78431739
O        6.54594000       1.55993000       1.25305000       0.62187299      -0.21872576      -0.01787639
O        9.50322000       5.84255000       0.96367000      -0.32684317       0.74571338       0.87358168
O        2.49137000       0.06821000       3.27334000      -0.61797816       0.63797055       1.20308414
O        4.29801000       3.03321000       1.16227000       1.39409623      -0.63695876       0.89371719
O        7.47402000       2.86029000       3.59687000       0.86562252       0.45907654      -0.10498370
O        2.49678000       2.83535000       3.56171000       0.30014491       0.90917642      -0.49362549
O        9.30232000       3.04659000       0.94251000      -0.26794900      -2.27510401       0.20487396
O        7.69803000       0.10357000       3.64995000       0.15043529      -0.30938578       1.20883745
O        4.29960000       5.74282000       1.12260000       1.14236936       0.64675462      -0.80351434
Zn       2.39765000       3.11140000       1.62157000       0.40128203       0.01060888      -0.81507104
Zn       9.26377000       2.87057000       2.80958000      -0.30353383       0.84681006       1.12531736
Zn       7.70838000       5.78085000       1.78106000      -0.18577365       0.43799761      -0.73948788
Zn       4.32696000       5.60183000       3.22617000       0.54314235       1.05644356      -0.11549710
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.72029685 magmom=11.9998182 free_energy=-166.72303128 stress="-0.010466305139084451 0.014031610983547315 -0.024317231517550306 0.014031610983547315 -0.012419479432963152 -0.017287334736023133 -0.024317231517550306 -0.017287334736023133 -0.0054218300200027485" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.96146000       0.10794000       2.23926000      -1.33947522      -1.18830216      -1.29228957
Cr       5.88303000       2.85032000       2.53066000       0.57289312      -0.32970226      -0.10201942
Cr       1.77297000       1.48899000       4.38980000      -0.08552597       3.54870075       3.61784232
Cr      10.07707000       4.35143000       0.02102000      -0.27558967      -1.09020474      -0.70193792
Cr       5.23951000       4.50325000       0.02521000       0.34211887      -1.63585790       1.33998049
Cr       5.16211000       1.33344000       0.15369000      -0.59256911       1.88394728       1.64212663
O        1.48963000       1.39467000       0.98530000      -0.30107628       0.37477972       0.55576898
O       10.50764000       4.48347000       3.48606000      -0.38791848       0.45564404      -1.75392068
O       10.42522000       1.46004000       3.45916000      -0.78004744      -0.43563537      -0.72066693
O        1.54550000       4.60579000       0.72461000       0.70211403       0.19877678       1.75446517
O        6.62869000       4.13341000       1.25668000       0.20249261       1.29561406       0.51772750
O        5.29328000       1.50219000       3.75924000       0.72238271       0.69148939      -1.31951189
O        5.51269000       4.35827000       3.69246000      -0.57915262      -1.05684833      -1.02754363
O        6.70110000       1.66258000       1.19904000      -0.67559462      -1.24390146       0.67234851
O        9.45051000       0.00314000       1.08287000       0.63436133       0.31051760       0.12722992
O        2.48861000       0.17177000       3.44774000       0.06978832      -2.46957352      -1.86006254
O        4.45664000       2.97465000       1.29709000      -1.22322583      -0.26650243      -0.70955478
O        7.46132000       2.82519000       3.69246000       1.21155057       0.47546004      -1.03788081
O        2.58563000       2.86657000       3.54106000      -0.63251364       0.72600245      -0.24519808
O        9.33018000       3.00948000       0.94981000       0.67426187      -0.22239151      -0.60364511
O        7.81826000       0.06213000       3.74809000      -0.32694041      -1.18821735      -0.29094762
O        4.32885000       5.81848000       1.07297000       0.89015594       0.40689367       0.65194179
Zn       2.40534000       3.06352000       1.48908000       1.04139317      -0.59479916       0.22653209
Zn       9.19912000       2.90444000       2.81358000       0.50759166       0.05922488       1.08709314
Zn       7.62898000       5.75781000       1.72361000      -0.29697657       0.40690284      -0.02138900
Zn       4.33759000       5.70646000       3.22511000      -0.07449834       0.88798264      -0.50648858
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.37659658 magmom=11.9997551 free_energy=-166.37691127 stress="-0.03257431273959081 0.004764032124116737 0.003887477366190763 0.004764032124116737 -0.044540453613889114 -0.011383895478947187 0.003887477366190763 -0.011383895478947187 -0.025576669699211234" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92413000       5.83008000       2.18192000      -0.46642570       1.97971130       2.19161296
Cr       5.95159000       2.77560000       2.59725000       0.62994097       1.46824741      -2.92008739
Cr       1.76560000       1.63445000       4.46266000      -0.44356350      -1.42692872      -2.32861724
Cr      11.81176000       4.39817000       4.63847000       1.49940277       0.54646164      -1.50955186
Cr       5.14550000       4.43155000       0.07827000       0.53440591      -1.11234649       1.07632199
Cr       5.20215000       1.34910000       0.13550000       1.34042406       0.77095357       1.56824356
O        1.34295000       1.46296000       0.99213000       1.92219021      -0.26061364       0.81080868
O       10.44022000       4.58048000       3.36808000      -0.95733989      -1.07054219       0.54230174
O       10.44652000       1.38583000       3.35037000      -0.17818696       0.91821270       0.59592879
O        1.64842000       4.68109000       1.13927000       0.11881156      -2.03203337      -3.11965805
O        6.53916000       4.25126000       1.46462000      -0.21763639      -1.27697381      -0.90946000
O        5.40703000       1.50562000       3.72554000      -0.44314061      -0.65853282       0.31473759
O        5.42938000       4.23466000       3.59814000      -0.60015490       0.86395825       1.63188595
O        6.71294000       1.56210000       1.28926000      -0.20974987       0.76030619       0.05204389
O        9.50080000       0.02553000       1.21409000      -1.92722742      -0.19067717      -1.73715976
O        2.44126000       5.76064000       3.37202000       0.63906074       1.25057049       1.25618358
O        4.53684000       2.80944000       1.32640000      -1.86073145       0.31402293      -0.95917009
O        7.56706000       2.92583000       3.67341000      -0.85613451      -0.84033337       0.66135353
O        2.53625000       3.02722000       3.47905000      -0.45384677      -0.69346157       0.52697926
O        9.48221000       2.94117000       0.84659000      -1.56559235       1.16377824       2.12987312
O        7.84513000       5.71913000       3.91586000      -0.22115139       0.41041433      -1.54518683
O        4.55382000       0.02772000       1.10680000      -1.52310613      -0.08006135       1.37925721
Zn       2.46773000       2.96664000       1.34995000       0.93187129      -0.19241867       1.05123807
Zn       9.16967000       2.95093000       2.88092000       3.02796200      -0.16678691      -0.88141767
Zn       7.52616000       5.76050000       1.64737000       1.90415090       0.44597525       0.60728337
Zn       4.35583000       0.02568000       3.19837000      -0.62423258      -0.89090219      -0.48574439
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.09526258 magmom=11.9999322 free_energy=-166.11013002 stress="-0.021186958472187937 -0.002172552997472874 0.0008190238847354924 -0.002172552997472874 -0.041401041395098606 -0.004063931507594248 0.0008190238847354924 -0.004063931507594248 -0.027533002858307596" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.84780000       5.75612000       2.19331000       0.32914669       1.20210422      -0.43737918
Cr       6.03870000       2.78735000       2.52730000      -2.34862396       1.53573994       2.06037339
Cr       1.74170000       1.77212000       4.47242000      -0.97955793      -2.64349816       1.62895682
Cr      11.83876000       4.47260000       4.52550000      -0.17986410      -0.65278019       2.13047696
Cr       5.07114000       4.35263000       0.21759000      -1.09961730       1.25942347      -1.96105384
Cr       5.29693000       1.38667000       0.16848000      -1.29272617      -2.52312734       0.00791913
O        1.39100000       1.42180000       1.04872000      -0.40516282      -0.73994167      -0.77661316
O       10.31741000       4.53039000       3.35434000       0.22638593       0.23146928       0.83527909
O       10.48110000       1.43741000       3.34972000      -0.28909177      -0.22073177       0.58276173
O        1.69207000       4.54774000       1.11472000      -1.78763674       0.33563957      -0.87842815
O        6.42299000       4.15158000       1.45073000       1.97083858       0.97501542      -0.02192348
O        5.51204000       1.45808000       3.75159000      -0.32071915       0.30764402      -0.22896506
O        5.28647000       4.17754000       3.80049000       0.59726507      -0.04535962       0.02185081
O        6.65472000       1.56981000       1.40648000       1.45684795      -0.83697677      -1.12663555
O        9.35959000       0.00693000       1.08119000       0.57398521       0.02842975      -0.40391164
O        2.41054000       5.74647000       3.41002000       0.58020130       2.05700765      -0.39118449
O        4.38429000       2.69669000       1.22990000       2.18030296       0.86743326       1.40388162
O        7.55347000       2.92136000       3.73368000       0.67824582      -0.55111335      -0.55498604
O        2.39023000       3.06447000       3.51438000       1.09643308       0.12247230      -0.73943774
O        9.38525000       2.97065000       1.04569000       0.09559459       0.60111755      -2.23484164
O        7.75848000       5.62790000       3.87762000      -0.47055924       0.54688168      -0.16394007
O        4.54232000       5.80249000       1.28510000      -0.42782815       0.81335306      -1.20476767
Zn       2.58328000       2.85412000       1.25637000      -1.25633791       0.55232577       0.52586798
Zn       9.27478000       2.98988000       2.91414000       0.51330751      -0.53420115       0.32874226
Zn       7.49545000       5.77556000       1.60324000       1.16913992      -1.08081288       0.90212964
Zn       4.35590000       0.14885000       3.14946000      -0.60996936      -1.60751403       0.69582827
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.90546898 magmom=11.9999274 free_energy=-165.91341514 stress="-0.03878623405387792 -0.01125930829086281 -0.030648743523345765 -0.01125930829086281 -0.037094271435770036 -0.0065648709408505194 -0.030648743523345765 -0.0065648709408505194 -0.01011699955520909" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94081000       5.73499000       2.17302000       0.70978208       1.93805230       0.23226284
Cr       6.03195000       2.87043000       2.54898000       1.36624735      -0.39318541       1.19311861
Cr      11.82336000       1.83290000       4.56048000       1.44218291      -2.48883829      -0.88671195
Cr      11.86100000       4.50040000       4.51050000       0.47691738       0.32501166      -0.89744824
Cr       4.95341000       4.37284000       0.27670000       3.16479735      -0.93367843      -0.40988522
Cr       5.33015000       1.27870000       0.18515000      -0.34844981       0.71351233      -0.95642256
O        1.32209000       1.25745000       0.90609000       0.53161535       1.72939230       0.16254849
O       10.31626000       4.55365000       3.52517000      -0.48458101       0.02080012      -0.88879015
O       10.51805000       1.45117000       3.50489000      -1.90251595      -0.37837907      -1.22661087
O        1.41212000       4.44329000       0.88622000       0.80420447      -0.36808100       1.35127698
O        6.58036000       4.15112000       1.31446000      -0.16342861       0.23319250       0.59002264
O        5.54808000       1.47697000       3.79484000      -1.12507080       0.45936999      -0.26839254
O        5.26322000       4.13064000       4.05781000      -1.73919931      -0.63213464      -2.67354597
O        6.76183000       1.56014000       1.34742000      -0.17975562       0.15345104       0.20994543
O        9.34751000       0.00516000       0.91302000       0.03706391       0.74441263       1.92794195
O        2.39109000       0.23014000       3.41954000       0.03904169      -1.38501629      -0.71667196
O        4.58756000       2.73364000       1.37683000      -2.10564954      -0.00837294      -0.39183700
O        7.59769000       2.82659000       3.72134000       0.59944014       0.64427289      -0.22350415
O        2.43850000       3.04409000       3.43054000      -0.23667750       0.02748384       0.53436751
O        9.28672000       3.08799000       0.90685000       0.17802440      -0.02508853       0.78664010
O        7.52575000       5.68563000       3.83258000       0.74220120       0.15673489      -0.78988785
O        4.43615000       5.77151000       1.20916000      -0.35576512       0.66503971       1.62941664
Zn       2.64776000       2.76442000       1.19067000      -1.07301993       0.28965319       0.31205973
Zn       9.42332000       2.99480000       2.94689000      -0.85356996      -0.32594137      -0.11149407
Zn       7.53171000       5.73831000       1.60999000       1.08447528      -0.45607997       0.78457579
Zn       4.33025000       0.19027000       3.13145000      -0.60831034      -0.70558343       0.72702585
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.58196433 magmom=12.0001976 free_energy=-165.59719759 stress="-0.014298926892692305 -0.02059413541031743 -0.03237371742704685 -0.02059413541031743 -0.009950924419331035 0.015046846906280859 -0.03237371742704685 0.015046846906280859 0.026027835338889003" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92745000       5.79143000       2.16320000       1.17277749       2.09524641       0.52430384
Cr       6.08313000       2.93253000       2.66269000      -0.72459317      -0.24291116      -1.51542253
Cr      11.78765000       1.83865000       4.58857000      -1.06292449      -2.46990109      -1.47806004
Cr       1.72302000       4.47971000       4.43420000       0.08295430       0.84006366      -0.90773285
Cr       4.98397000       4.37118000       0.25359000       0.70660130      -1.66828804       0.58855826
Cr       5.33008000       1.20828000       0.17943000      -0.77375890       2.27882544       0.11341456
O        1.32660000       1.33767000       0.82845000       1.09403812       0.02195788       1.14655542
O       10.29771000       4.68950000       3.48137000      -0.66121243      -0.89868731       0.02398743
O       10.30057000       1.35678000       3.46929000       0.60781245       0.00638063      -0.32979689
O        1.25238000       4.40298000       1.05430000       1.39980070       0.24044228       0.75594230
O        6.65257000       4.18922000       1.25088000      -1.14239984      -0.33589167       0.52768116
O        5.42750000       1.59106000       3.82568000       0.21958770      -0.57053038       0.49174396
O        5.10181000       4.04260000       3.92161000       0.91708469       0.80418029      -0.39513303
O        6.77660000       1.54951000       1.24274000      -0.53799300      -0.05991663       0.68269627
O        9.45109000       0.13602000       1.07866000      -1.56150954      -0.32612708      -0.93247196
O        2.29754000       0.30365000       3.29258000       0.97044772      -1.41686935       0.70530326
O        4.57815000       2.83220000       1.47386000      -0.60048797      -0.25977268      -1.08644516
O        7.67522000       2.79531000       3.64939000      -0.51610534       0.43025319       0.28375515
O        2.48397000       3.01755000       3.37760000      -1.31097201       1.12780136       1.05547433
O        9.21150000       3.17077000       0.88163000       0.69029848      -0.67101618       0.09500722
O        7.39433000       5.66252000       3.73188000       0.71032718       0.31651660      -0.43045801
O        4.30061000       0.00822000       1.24234000       0.63339745      -0.66254396      -0.56969159
Zn       2.65317000       2.68558000       1.14057000      -0.04900440       0.60657389       0.21382825
Zn       9.52616000       2.97565000       2.97695000      -0.89144637       0.48120948      -0.52765909
Zn       7.62613000       5.68598000       1.66426000       0.79047954       0.83646818       0.39625214
Zn       4.28004000       0.18732000       3.16017000      -0.16319965      -0.50346377       0.56836760
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.36467197 magmom=12.0001036 free_energy=-164.37699553 stress="-0.044913920616360556 -0.026083878804281202 -0.00985520328096901 -0.026083878804281202 -0.037703919958485516 0.019254706378499166 -0.00985520328096901 0.019254706378499166 -0.012739770949727244" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97360000       0.08435000       2.19053000      -0.38433266      -0.13299332      -2.05816907
Cr       6.10064000       2.99962000       2.72203000      -3.01223543      -1.81493971      -2.65176975
Cr      11.70390000       1.79069000       4.50551000      -0.41594358      -2.62732588       2.59886670
Cr       1.72604000       4.44030000       4.28971000      -1.89068196       1.62698614       4.19420119
Cr       5.08923000       4.28307000       0.21230000      -1.23477286       1.08029450      -1.37554043
Cr       5.27707000       1.25297000       0.18911000      -1.82096495      -0.41663608      -0.64469792
O        1.34417000       1.43738000       0.90448000      -0.78875564      -0.95882434       0.01084958
O       10.17438000       4.69600000       3.40355000       0.96818330      -0.04167375       1.62143707
O       10.24690000       1.29118000       3.43014000       0.33199660       0.80329025       0.65774806
O        1.38231000       4.44843000       1.37217000      -0.29476720      -0.02524306      -2.73283673
O        6.45396000       4.15873000       1.32895000       3.12662162       1.76046476       0.55199204
O        5.37251000       1.63056000       3.91093000      -0.07357158      -0.61615005      -0.71454708
O        5.11121000       4.14673000       3.63829000      -0.09800140       1.45021183       1.35350775
O        6.58896000       1.50710000       1.24261000       1.27120820       0.05937383       1.40138051
O        9.42265000       0.29484000       1.16277000      -0.06023723      -0.68952501      -1.92263805
O        2.32958000       0.07551000       3.29493000       1.05103913       1.13789590       0.98027598
O        4.43252000       2.92326000       1.30701000       1.25810574      -1.47057211       1.12391954
O        7.63084000       2.81807000       3.67961000       1.07692700       0.00402977       0.33106523
O        2.32694000       3.05673000       3.47087000       1.38489379      -0.90336417      -1.57584927
O        9.23827000       3.10591000       0.93538000       0.56700671      -0.10331144      -0.94378088
O        7.39774000       5.65185000       3.66958000       0.72154989       1.02736349       0.47733935
O        4.35121000       5.83657000       1.12511000       0.08773534      -0.24330552       0.60603811
Zn       2.65604000       2.64521000       1.09839000      -0.45124683       1.38786498       0.01848023
Zn       9.58867000       2.97633000       2.98074000      -1.35502169       0.12301713      -1.02613621
Zn       7.76644000       5.66507000       1.75155000      -1.37773561      -0.16452615       0.09176658
Zn       4.22353000       0.15118000       3.23030000       1.41300129      -0.25240199      -0.37290254
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.81040422 magmom=11.9997313 free_energy=-164.81286347 stress="-0.04191746273670255 -0.020686739208222008 0.004037514981818913 -0.020686739208222008 -0.053803557155238706 0.019082107810769525 0.004037514981818913 0.019082107810769525 -0.02330524389461869" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.86212000       0.16020000       2.11781000      -0.56136360      -1.79187378       1.33939671
Cr       5.93574000       2.99543000       2.63555000       0.68843514      -1.11656548      -2.34861264
Cr      11.59562000       1.67412000       4.53675000       4.00483781      -0.34749063      -0.48480884
Cr      11.79616000       4.39990000       4.34245000       2.57054631      -0.83698361       1.68544818
Cr       5.16576000       4.26449000       0.11198000       0.52505835       2.65430485       1.27242749
Cr       5.15007000       1.27135000       0.17769000       1.72823706       0.20898728       0.11835432
O        1.20800000       1.41349000       0.98294000       2.54417073       2.19647102      -0.88519609
O       10.23643000       4.70749000       3.61642000      -1.05776417      -0.18538245      -1.56248905
O       10.29066000       1.33964000       3.47105000      -2.26232903      -0.38316568      -1.79803262
O        1.40612000       4.61472000       1.20451000      -0.33409700      -1.45169754      -1.41528956
O        6.61613000       4.34385000       1.47179000      -0.68932828      -1.85421313      -1.50041044
O        5.32314000       1.60128000       3.84334000      -0.64763031       0.76150113       0.59029380
O        5.28901000       4.44587000       3.56932000       0.86764129      -2.10745161       1.71655706
O        6.48510000       1.47879000       1.48655000       0.56620618       0.36998962       0.02232904
O        9.41744000       0.27994000       0.97462000      -0.75036601      -2.89634806       1.83848050
O        2.43156000       0.01087000       3.49213000      -1.65823353       1.51399982      -1.45956468
O        4.54009000       2.81831000       1.26285000      -1.32333218       0.47362497       0.48895512
O        7.65775000       2.88324000       3.72687000      -0.01230206      -0.22401978      -0.77413062
O        2.35922000       2.96881000       3.32419000      -0.76786635       0.85819672       1.07965827
O        9.39987000       3.00719000       0.87174000      -1.15891826       1.49684291       1.65025729
O        7.54824000       5.82552000       3.79466000       1.12318522      -0.46190161      -0.83796510
O        4.45757000       5.68982000       1.05496000      -1.50238510      -0.29090969       1.77487182
Zn       2.62879000       2.68170000       1.06375000      -0.39197926       1.03819666       0.65836176
Zn       9.58678000       2.99508000       2.92563000      -1.34496141       0.61937043      -0.48277760
Zn       7.85586000       5.64647000       1.85876000      -1.00005584       1.33250200       0.27002539
Zn       4.24254000       0.09690000       3.29507000       0.84459430       0.42401565      -0.95613952
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.61079696 magmom=12.0000159 free_energy=-165.61352063 stress="-0.021843266263943728 -0.002294149416663364 -0.023038629930556033 -0.002294149416663364 -0.014414482161441361 -0.006377727759438793 -0.023038629930556033 -0.006377727759438793 -0.0028806084548253573" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90078000       0.11457000       2.07934000      -1.06436863      -0.18974218       0.73470653
Cr       5.84428000       2.95007000       2.47530000       3.22233318      -0.15537284       2.37427925
Cr      11.64134000       1.59174000       4.54628000       0.19690533      -0.70765845      -0.55826909
Cr      11.79753000       4.27912000       4.46206000      -0.06267516       1.21119203      -1.20814555
Cr       5.26873000       4.37886000       0.05679000       1.08028011      -0.71915838       2.48685477
Cr       5.11834000       1.25633000       0.21149000      -0.08402713       1.48528476      -0.50336227
O        1.31894000       1.55784000       0.96495000      -1.51455257      -1.93553661       0.06341327
O       10.25036000       4.69542000       3.62737000       0.13502183      -0.48462777      -1.47100479
O       10.15700000       1.35128000       3.34752000       1.21893482      -0.10719891       0.37767011
O        1.32844000       4.63395000       0.80277000       2.17272375      -0.60918652       1.33772996
O        6.66765000       4.22998000       1.35855000      -0.47207137       0.20093828      -0.20849984
O        5.22221000       1.70619000       3.87425000       0.32626506      -0.40717893       0.54011555
O        5.53099000       4.38028000       3.77140000      -2.39675723       0.00360016      -1.53483996
O        6.42151000       1.50664000       1.61130000       0.76737934      -1.11216463      -1.13805943
O        9.44431000       5.76446000       1.01348000      -0.17748699       1.53317535       0.21663206
O        2.24816000       0.18149000       3.45641000       1.70449711      -0.70372926      -0.75133314
O        4.46451000       2.79966000       1.28938000      -0.96219403       0.94409697      -0.97010252
O        7.62649000       2.90241000       3.62723000      -0.35416533       0.06827834       0.26288106
O        2.32123000       2.98354000       3.33791000      -0.80813858       0.18284647       1.11452032
O        9.37103000       3.06080000       1.03467000      -0.60401981      -0.95464432      -2.39539679
O        7.83252000       0.06759000       3.89023000      -0.76791904      -0.64456254      -0.01517344
O        4.36095000       5.64424000       1.21569000       0.39895903       0.54295676      -0.08570269
Zn       2.59188000       2.78527000       1.06053000       0.66931160       2.00150241       0.42574424
Zn       9.51523000       3.04450000       2.85088000      -0.78978876       0.36105748       1.53732938
Zn       7.87165000       5.68050000       1.97387000      -1.42612213       0.34244470      -0.17315154
Zn       4.30757000       0.05575000       3.31186000      -0.40832440      -0.14661237      -0.45883547
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.0693938 magmom=11.9999794 free_energy=-166.07901525 stress="-0.022650520703441288 -0.0007353261211686756 -0.023092277642602337 -0.0007353261211686756 -0.02268331387325659 -0.005112931972449863 -0.023092277642602337 -0.005112931972449863 -0.010173156684723983" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88859000       0.07190000       2.10378000      -0.74859299      -0.86437413       0.23566577
Cr       5.91696000       2.90000000       2.45677000       0.62063622      -0.37818303       1.97935408
Cr      11.69375000       1.54071000       4.49807000      -0.15502203      -2.01347399      -0.79307663
Cr      11.79229000       4.18256000       4.50957000       0.28496591       3.89150838       0.10852539
Cr       5.35905000       4.48377000       0.09426000      -3.83332299      -2.50931164      -0.21440360
Cr       5.09098000       1.28746000       0.26312000      -0.62081459       2.19126481       0.61300306
O        1.24349000       1.42598000       0.95462000       1.40330927       1.10241636       0.33594053
O       10.36280000       4.60737000       3.41644000       0.25353844       0.46555647      -0.49917897
O       10.27012000       1.36206000       3.32687000      -0.59687847       0.46910922      -0.23325028
O        1.48404000       4.56052000       0.67252000      -0.09452039       0.08880148       1.15433174
O        6.62193000       4.09071000       1.25870000       1.89759937       0.76285505       1.44550526
O        5.21779000       1.72598000       3.94643000       0.11254465      -1.18325600      -1.09310881
O        5.47349000       4.25565000       3.74810000      -0.09568039       1.11756105      -0.39852192
O        6.48904000       1.37750000       1.49659000       0.71898834      -0.03830947       0.19718212
O        9.46046000       5.70984000       1.07914000      -1.22076606       0.71417937      -0.80060143
O        2.30950000       0.19772000       3.28495000       1.58242718      -0.67255451       0.93818343
O        4.43514000       2.94020000       1.23510000       0.55733027      -0.22528253       0.50859294
O        7.50328000       2.91411000       3.60508000       1.66581275      -0.46683217       0.01739385
O        2.22816000       2.96817000       3.45053000       0.97716984      -1.44331797      -1.11175492
O        9.21853000       3.00420000       0.88490000      -0.32623295      -0.94485239       0.56981843
O        7.92374000       5.83288000       3.97311000      -0.31327644       0.67540153      -1.23487067
O        4.34847000       5.77261000       1.27330000       0.65472746       0.15010821      -0.95804636
Zn       2.56523000       2.94082000       1.07038000      -0.70468875      -0.05243043      -0.15899207
Zn       9.42048000       3.08859000       2.84779000      -0.99929534      -1.14169172       0.21371932
Zn       7.81625000       5.73489000       2.04971000      -0.66618546       0.33634568      -0.97674190
Zn       4.34290000       0.02358000       3.30518000      -0.35377287      -0.03123766       0.15533165
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.62463023 magmom=12.0001185 free_energy=-166.62550125 stress="-6.83121689451131e-05 0.0016008956233048038 -0.012839977311445238 0.0016008956233048038 -0.009588819385174242 0.0007213407841533272 -0.012839977311445238 0.0007213407841533272 -0.0008909846901193779" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.85936000       0.02260000       2.13943000       0.85793496       2.20238563      -2.25677781
Cr       6.02869000       2.83295000       2.55373000       0.61855717       0.57985919      -0.76870478
Cr      11.74856000       1.46538000       4.40351000       1.03587840       0.13387155       0.26753183
Cr      11.77394000       4.21107000       4.55450000       1.06867467       0.14546024       0.10923853
Cr       5.27245000       4.48706000       0.15087000       0.41239793      -1.14198331      -0.69039233
Cr       5.05581000       1.38779000       0.31582000       2.50145322       0.13822347      -1.34794933
O        1.32455000       1.43502000       0.96869000       0.19663031      -0.09115567       0.11216702
O       10.57713000       4.53904000       3.18395000      -1.76890774      -1.65622227       0.79549833
O       10.33261000       1.42693000       3.30750000      -0.92788883      -1.08812346      -0.55082844
O        1.50921000       4.56464000       0.75486000      -1.26193271       0.73836519      -0.06942486
O        6.77653000       4.14866000       1.34171000      -0.68603600       0.17716760       0.27130265
O        5.29067000       1.55429000       3.85151000       0.60138530       1.03474725      -0.32813356
O        5.43394000       4.29889000       3.61427000       0.96046385      -0.35104246       1.09699491
O        6.61315000       1.33060000       1.43496000      -1.08707935       2.11154987       0.28123036
O        9.36360000       5.81358000       1.01170000       0.59670789      -0.45074059      -0.26062842
O        2.49522000       0.06019000       3.23876000      -1.90405311      -0.31032102       0.76965530
O        4.61558000       2.98465000       1.26894000      -2.46509681      -0.02973645       0.23557097
O        7.58206000       2.91441000       3.66440000       0.31047703      -0.33622889       0.73026264
O        2.35124000       2.73924000       3.36130000       0.24125680       1.31112169       0.87343329
O        9.05541000       2.87268000       0.78712000       1.53882438       0.96954132       0.01406821
O        7.88264000       0.02360000       3.92125000      -0.97465376      -0.39199406       0.54746124
O        4.42387000       5.83098000       1.14370000      -0.89360595      -0.46257420       1.34083863
Zn       2.51051000       3.05980000       1.07509000       0.82544921      -1.67661648       0.88014581
Zn       9.29603000       3.07394000       2.86516000       0.38932318      -0.66918318      -0.56854476
Zn       7.71877000       5.79597000       2.06044000       0.18177997      -0.63189417      -1.14388287
Zn       4.36795000       5.84135000       3.30341000      -0.36794000      -0.25447680      -0.34013255
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.33479474 magmom=11.9999582 free_energy=-166.3402805 stress="-0.014391512128348742 -0.0003113039932831855 0.007932033656597968 -0.0003113039932831855 -0.0265341772986131 -0.014093216214031028 0.007932033656597968 -0.014093216214031028 -0.03790564967155462" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.86973000       0.07816000       2.10405000      -1.63785796      -0.21804080      -0.29114220
Cr       6.16563000       2.81378000       2.61467000      -2.45509058       3.37980021      -0.23745211
Cr       1.69398000       1.42955000       4.27088000      -0.89593328       0.64625509       2.22293585
Cr      11.78467000       4.21725000       4.58202000      -1.02644110       0.40701476      -2.35567172
Cr       5.18982000       4.45228000       0.23544000       1.40280041       0.09182526       1.59945098
Cr       5.13998000       1.46580000       0.29671000      -0.13483541      -1.72955206      -0.80041471
O        1.42203000       1.44933000       0.99139000       0.01571764      -0.19175054      -0.67400805
O       10.59807000       4.31976000       3.11334000      -1.08709751       0.69029946      -0.05478522
O       10.26013000       1.32900000       3.24311000       0.50503668      -0.21080010       0.65716054
O        1.29861000       4.67873000       0.81623000       3.70516205      -1.98335628      -0.16976880
O        6.73824000       4.24877000       1.41616000      -0.51717927       0.02754101      -0.54879027
O        5.48636000       1.53420000       3.72135000      -1.17300825      -0.42775747       0.98185786
O        5.57121000       4.27187000       3.66691000      -1.21054590       0.28234265       0.32455188
O        6.59039000       1.64232000       1.44902000       2.22715839      -2.76809381      -1.26148309
O        9.39724000       5.83152000       0.87894000      -0.82108056       0.28881951       1.06156606
O        2.36034000       5.71713000       3.32671000       1.11306108       0.70057463      -0.38613703
O        4.47915000       2.94689000       1.33752000      -0.46242506       0.08104923       0.31153209
O        7.64377000       2.88666000       3.85441000       0.03351113       0.33859593      -0.67619056
O        2.54639000       2.70299000       3.42373000      -0.06688714       1.16578968      -0.12232250
O        9.19050000       2.90245000       0.74404000       0.19303974      -0.70705032       0.84908521
O        7.68913000       0.09654000       3.95317000       0.55699011      -0.01285246      -0.57382769
O        4.38124000       5.75422000       1.16268000      -0.38301538       0.66838648       1.40249719
Zn       2.49069000       3.09849000       1.11801000       0.00031241      -0.34680924       0.78880329
Zn       9.19240000       3.01463000       2.84571000       1.72426865      -0.34107853      -0.88848676
Zn       7.61245000       5.83906000       2.00471000       0.95101696       0.26142307      -0.72324853
Zn       4.37977000       5.79690000       3.28715000      -0.55667785      -0.09257536      -0.43571173
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.84717688 magmom=11.9999191 free_energy=-165.85737949 stress="-0.0059790773474254905 0.006024729929700395 -0.018033156348002056 0.006024729929700395 -0.017777085566120877 0.013180970484674296 -0.018033156348002056 0.013180970484674296 -0.014751799204383948" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.85209000       0.15968000       2.06044000      -0.80311102      -3.33828004      -1.59801469
Cr       6.18689000       2.94292000       2.65025000      -2.99367887      -1.28765977      -0.29833208
Cr       1.77019000       1.44496000       4.16304000      -0.82880331       0.21355960       3.80034684
Cr      11.73821000       4.21710000       4.49415000       1.13802867       0.55236037       0.23766929
Cr       5.16032000       4.46090000       0.39301000      -2.08822998       0.27049145      -0.10319874
Cr       5.23456000       1.43442000       0.26968000      -1.27633462      -0.53279096       1.00522060
O        1.45416000       1.39284000       0.91176000       0.24281070      -0.17810008      -0.00257556
O       10.47411000       4.24958000       3.17436000      -0.06838946       1.18265952      -0.05516658
O       10.24974000       1.23027000       3.32499000       0.39519873       0.38204118      -0.11250714
O        1.50213000       4.52086000       0.79444000      -1.84503186       2.20511311      -0.09824358
O        6.56842000       4.32808000       1.42164000       2.26120424      -0.10007832       0.95984458
O        5.50825000       1.52668000       3.71939000      -0.01463507       0.16270341       0.23836756
O        5.53046000       4.24525000       3.86784000      -0.94314404       0.12060835      -1.04277007
O        6.83166000       1.66034000       1.29838000      -0.79284313       0.77405168       0.69324788
O        9.38198000       5.82275000       0.90559000       0.11393644       0.07395638       0.55912545
O        2.33917000       5.66899000       3.34829000       0.73925822       1.03529737      -0.92641849
O        4.32415000       2.94253000       1.46205000       2.77655444      -0.44794047      -0.51613947
O        7.65665000       2.92353000       3.90031000       0.11203489       0.57942241      -0.82088882
O        2.66649000       2.80840000       3.54517000      -0.71871918       0.48624637      -0.89239863
O        9.44398000       2.85142000       0.86139000      -0.61562468      -0.20260628      -0.39700728
O        7.56729000       0.01184000       3.93897000       1.07681487       0.12709233      -0.68591139
O        4.32944000       5.83162000       1.36551000       0.94590012       0.08537447      -1.58741893
Zn       2.47938000       3.10257000       1.20553000       0.53153092      -1.70392321       0.64082291
Zn       9.16526000       2.91915000       2.77626000       1.12666933      -0.44581328      -0.26076644
Zn       7.53526000       0.04715000       1.90127000       1.60760387      -0.14635134       0.16868129
Zn       4.37422000       5.74384000       3.24932000      -0.07900023       0.13256575       1.09443148
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.29777265 magmom=11.999731 free_energy=-165.31074187 stress="-0.0177674432646421 0.011402622222060576 -0.021776645868530203 0.011402622222060576 -0.03065319468678643 0.00026843332028228783 -0.021776645868530203 0.00026843332028228783 6.631719538320703e-05" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.84223000       0.09892000       1.97753000       0.43630646      -1.78855566       1.18070365
Cr       6.03055000       3.03965000       2.68971000       1.61745386      -1.50457590       1.28405648
Cr       1.78660000       1.49199000       4.19116000      -0.19374184      -0.65821782       2.25804869
Cr      11.71700000       4.22985000       4.40741000       1.72220541       0.78941462       2.05391493
Cr       5.05030000       4.52056000       0.53109000       1.97440597      -2.49785778      -4.32077111
Cr       5.26841000       1.36286000       0.29988000       1.61421705       2.51428880      -1.67015582
O        1.46578000       1.28883000       0.81406000       0.88205565       1.39309060       0.26920338
O       10.40260000       4.43331000       3.33269000      -1.14659846       0.14214341      -1.48483447
O       10.32816000       1.26955000       3.43420000      -0.10266632       0.15036948      -1.36927575
O        1.42260000       4.63134000       0.74617000       0.33735352      -1.03865976       0.93291772
O        6.65753000       4.33186000       1.55357000      -0.35867462      -0.00091728      -0.05942793
O        5.52539000       1.55533000       3.77912000      -0.08743155      -0.42667671      -0.65802731
O        5.32347000       4.19583000       3.97692000      -0.42074033       0.22490580      -0.07265052
O        6.92529000       1.76290000       1.18024000      -1.28739308      -0.08241176       0.72963215
O        9.42718000       5.75223000       1.01909000      -1.04663874       0.33693993      -1.01527668
O        2.42811000       5.83605000       3.18444000      -0.30316649      -0.36979077      -0.02423494
O        4.64068000       2.89682000       1.48666000      -2.88232026       0.11464747      -0.88487750
O        7.62043000       3.04635000       3.75561000      -0.05779468      -0.86706962       0.59233969
O        2.59308000       2.93750000       3.50456000      -0.09992590      -0.08020284      -2.04096226
O        9.62670000       2.78210000       0.85570000      -0.89618963       1.12960216      -0.57084361
O        7.61762000       5.68193000       3.88331000      -0.08539789       1.11597398       0.58149390
O        4.46860000       0.16140000       1.30517000      -1.28693098       0.13518745       1.96189464
Zn       2.49425000       3.02940000       1.33516000       0.08496448      -0.08426302      -0.21132821
Zn       9.19615000       2.78076000       2.69438000      -0.00283713       0.44162001       0.88592913
Zn       7.53121000       0.10523000       1.79681000       1.44924053      -0.00674919       0.68322210
Zn       4.37121000       5.69647000       3.26037000       0.14024494       0.91776436       0.96930966
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.00175127 magmom=11.9999095 free_energy=-165.00774502 stress="-0.023242971771367894 0.016880469930022835 -0.028818137726254855 0.016880469930022835 -0.022228549547937584 -0.0074621669264093166 -0.028818137726254855 -0.0074621669264093166 -0.016352171914054185" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.86631000       5.81497000       1.97101000      -0.47187905       1.12998634       1.51285572
Cr       5.90741000       3.03327000       2.77645000       0.33901067      -0.23896526      -1.42931258
Cr       1.78326000       1.51976000       4.32172000       0.90554309      -0.52555727      -0.79393517
Cr      11.75383000       4.27814000       4.39193000      -0.00019095       1.53896214      -2.34670534
Cr       5.03634000       4.51104000       0.46975000       1.29198220      -0.94504238      -1.45907692
Cr       5.36554000       1.38536000       0.21684000      -1.62810290       1.17083227       1.13141115
O        1.59125000       1.39856000       0.75853000      -1.12360864      -0.73523686      -0.14735429
O       10.31883000       4.61551000       3.35273000      -0.12109592      -0.38172781      -0.88618956
O       10.40949000       1.39199000       3.30034000       0.00218983      -0.77431817      -0.60456479
O        1.30959000       4.59080000       0.77729000       1.72304495      -0.87309778       0.39401490
O        6.64786000       4.33450000       1.62676000      -1.12283342       0.64813918      -0.12535017
O        5.60024000       1.55091000       3.77561000      -0.86364479      -1.02581180      -0.67310930
O        5.15110000       4.15607000       4.09440000       0.71143182       0.37400330      -0.26307961
O        6.74306000       1.87602000       1.20785000       1.61487611      -0.98481240       1.30810249
O        9.36424000       5.69686000       0.98018000       0.11085437       1.61427297      -0.47459015
O        2.43381000       0.11691000       3.04541000       0.05489322      -0.53323196       1.95173770
O        4.58856000       2.88163000       1.34715000      -1.56980256       0.64277150       0.71138558
O        7.51382000       3.02538000       3.69768000       2.03537597      -0.38791972       0.59582103
O        2.44047000       3.04694000       3.19363000      -0.55053995      -0.36191520       4.24777702
O        9.59710000       2.91015000       0.75617000      -1.57874642      -1.16681646       1.27128548
O        7.65258000       5.74195000       4.00883000       0.40517326      -0.03739582      -1.20299670
O        4.48507000       0.22029000       1.40607000       0.41935017      -0.68786522      -0.64716167
Zn       2.51707000       2.92746000       1.45029000       0.39394997      -0.05873239      -3.15855009
Zn       9.24123000       2.65847000       2.65543000      -0.86918777       1.87247066       0.60212780
Zn       7.60316000       0.16047000       1.72478000       0.10185166      -0.46321241       0.32372349
Zn       4.37058000       5.69911000       3.33388000      -0.20989493       1.19022053       0.16173394
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.82620182 magmom=12.0000071 free_energy=-165.8268808 stress="-0.03101027141763671 0.014402287188835756 -0.008026771476404758 0.014402287188835756 -0.025807926344196475 0.010200927736568307 -0.008026771476404758 0.010200927736568307 -0.01805995409891329" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88254000       5.76608000       2.03935000      -0.73589549       0.55973505      -1.52980778
Cr       5.82459000       3.00769000       2.79384000       0.78947660      -0.72677035      -1.80125188
Cr       1.80567000       1.53050000       4.42360000      -3.39698915       1.00629430       0.56459964
Cr       1.62806000       4.38597000       4.29536000      -1.24961049       0.74219963       2.97489863
Cr       5.11568000       4.47488000       0.35626000      -0.39032313       0.63306766       0.35186518
Cr       5.39842000       1.46228000       0.15140000      -1.81068268      -0.87021209       2.27269643
O        1.52729000       1.38614000       0.68633000       1.08510038      -0.80733203       1.02676296
O       10.30809000       4.65856000       3.25693000      -0.86978845      -1.19771218       0.14082290
O       10.54083000       1.36296000       3.07254000      -0.24465515       0.40416497       0.49976704
O        1.35637000       4.38678000       0.85846000       0.06105060       0.92829761       0.79690096
O        6.39180000       4.41397000       1.64569000       1.89026299      -0.22260054       0.35077344
O        5.57686000       1.42161000       3.68751000      -0.42600869       0.43848498       0.72233149
O        5.17305000       4.15528000       4.11368000       0.49085303       0.55857926      -1.29999834
O        6.72613000       1.76732000       1.44039000      -0.58745558       0.72219034      -0.39284421
O        9.37476000       0.04794000       0.83913000       1.01200169      -0.13890921       0.41619390
O        2.39656000       0.11809000       3.23034000       0.84544254      -1.29356074       0.10435014
O        4.34185000       2.96371000       1.32921000       2.64706367      -0.52316036       1.06782731
O        7.63254000       2.92556000       3.73380000      -0.12693536       1.50534744      -0.18737911
O        2.23746000       3.04799000       3.44589000       2.35031839      -1.28357818      -2.79000190
O        9.27194000       2.92483000       0.79938000       0.51761299      -0.48799612      -1.55362991
O        7.75479000       0.03509000       3.97271000       0.65173551      -0.65981124      -1.33943989
O        4.52844000       0.06960000       1.36830000      -0.38474054      -0.11947990      -0.94564080
Zn       2.53818000       2.82875000       1.44505000      -1.58113234       0.50205373      -0.21111953
Zn       9.24485000       2.63257000       2.65332000      -0.30504769       1.36334981       0.48058687
Zn       7.67909000       0.19385000       1.67729000      -0.20474516      -1.36834129       0.81807851
Zn       4.36088000       5.76541000       3.42150000      -0.02690850       0.33569948      -0.53734204
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.89025379 magmom=12.0000193 free_energy=-165.89175003 stress="-0.017110174168133763 0.0016274527141071611 0.005673327498351173 0.0016274527141071611 -0.022422127169763783 0.006124074651083562 0.005673327498351173 0.006124074651083562 -0.02650593677293534" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.86779000       5.74450000       2.04325000       0.84192307       0.92239237       0.37476873
Cr       5.80440000       2.96548000       2.72372000       3.03108312      -0.28304505       1.38103894
Cr      11.85184000       1.60666000       4.52660000       1.04738182       0.23193338      -2.22969954
Cr      11.76550000       4.47253000       4.32461000      -0.63261412      -4.36467820       1.05147304
Cr       5.21303000       4.48536000       0.24457000       1.46261480      -0.43193184      -0.74846793
Cr       5.33887000       1.49079000       0.22398000      -0.62264286      -1.20496717       0.20305381
O        1.54017000       1.21824000       0.72463000       0.39090528       0.47516484       0.08751514
O       10.25521000       4.50190000       3.21350000       0.17037399       0.07076727       0.42794793
O       10.64692000       1.38422000       3.03131000      -1.33383799       0.35425481       0.60118971
O        1.32828000       4.35846000       1.00294000       0.25577085      -0.59491989      -0.99135699
O        6.41028000       4.40674000       1.69754000       1.47777830       0.80008037      -1.38399129
O        5.52128000       1.43998000       3.71437000      -0.07431633       0.83940272       0.27892153
O        5.31284000       4.19983000       3.94246000      -0.65518861       0.82625147       0.96821022
O        6.59527000       1.73161000       1.51744000       1.26445108      -0.77405008      -1.10010538
O        9.50302000       0.14966000       0.87679000      -1.99680344      -1.83528468       1.00151692
O        2.44396000       5.78147000       3.38690000      -0.11820197       1.10645594      -1.97241796
O        4.51855000       2.97172000       1.49791000      -2.99745782      -0.35053639      -2.75392219
O        7.67780000       2.96790000       3.76966000      -0.68018208       0.00791611      -0.04929350
O        2.38178000       2.93004000       3.41910000       0.52317708       1.72252889      -0.00519612
O        9.06682000       2.85753000       0.57509000       0.20698129       0.83412659       1.94256733
O        7.87959000       0.01258000       3.79393000      -0.48330309       0.00285182       0.72429001
O        4.50283000       0.04047000       1.08292000      -1.02548729       1.44396049       1.29195189
Zn       2.50665000       2.76388000       1.41157000       0.17471438       0.49696885       0.19929794
Zn       9.23079000       2.68666000       2.66902000       0.42716574       0.86047359      -0.11573164
Zn       7.73042000       0.15891000       1.67572000      -0.64890297      -0.85003475       1.17270710
Zn       4.35428000       5.84353000       3.47663000      -0.00538223      -0.30608146      -0.35626769
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.27378721 magmom=11.9998334 free_energy=-166.28421707 stress="0.00048462999017692324 -0.009459234115170531 -0.01124558095286869 -0.009459234115170531 -0.009666303351915694 0.005506714643978907 -0.01124558095286869 0.005506714643978907 -0.006341465228051342" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88292000       5.72635000       2.06969000      -0.40100396       0.58048816       0.04917086
Cr       5.91676000       2.94179000       2.67746000       0.36493066       1.50688927      -1.20394290
Cr      11.77684000       1.71830000       4.49610000       1.73983974      -2.58777792      -0.25601565
Cr      11.74802000       4.36723000       4.39680000      -0.03540747      -0.30667442      -0.80056850
Cr       5.36307000       4.52922000       0.11951000      -1.59640370      -0.18775460       1.48012909
Cr       5.25075000       1.43083000       0.29439000      -0.06696536       1.66550067      -0.86234829
O        1.56800000       1.12996000       0.75836000      -1.09852273       0.56820457      -0.51401550
O       10.27188000       4.37475000       3.25611000       0.66266483       1.04614289       0.05983076
O       10.53967000       1.46198000       3.17213000      -0.28741582      -1.28926356      -0.69843106
O        1.25530000       4.27977000       0.92017000       0.77128095       0.22045685       0.76196897
O        6.65691000       4.39636000       1.50048000      -1.33472622      -1.00860157      -0.46836576
O        5.47365000       1.66933000       3.82296000      -1.07588114      -1.17465825      -0.98985698
O        5.41544000       4.30131000       3.89304000       0.08576153       0.42173756      -0.47576188
O        6.63674000       1.62079000       1.38801000       0.86003166       0.42110978       0.86813497
O        9.39143000       5.81149000       1.07189000       1.56637265       0.50347717      -2.06979910
O        2.41326000       5.70334000       3.23523000      -0.00199496       0.55938945       0.69436771
O        4.44777000       2.91608000       1.33880000       0.57134745       0.30859915       0.24113003
O        7.57376000       3.00274000       3.75119000       1.11540563      -1.06076623      -0.96813183
O        2.61518000       3.00928000       3.38674000      -1.75506429      -0.32622212       1.38459952
O        8.98136000       2.90259000       0.69429000       1.27033298       0.21403802       0.57091912
O        7.83796000       0.01518000       3.84065000       0.20983540       0.54073861      -0.68737941
O        4.32969000       0.16709000       0.96195000      -0.16326585      -1.86146133       2.02645926
Zn       2.46584000       2.73160000       1.38970000       0.52475337       0.57002384       0.17965778
Zn       9.23861000       2.78784000       2.68095000      -0.34524716       0.54906279       0.26157498
Zn       7.73480000       0.07720000       1.73777000      -1.33529469       0.07882874       1.28813828
Zn       4.34902000       0.05905000       3.51289000      -0.24536348       0.04849246       0.12853552
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.3424359 magmom=11.9999083 free_energy=-165.34924626 stress="-0.018032180750193607 -0.0041505578871070745 -0.031335961952141854 -0.0041505578871070745 -0.018325209342612822 -0.0013268190050972938 -0.031335961952141854 -0.0013268190050972938 -0.02009998823595367" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88495000       5.71922000       2.10684000      -1.09694221       0.74014949      -1.56383970
Cr       6.03229000       3.00630000       2.57987000      -1.43925750      -0.70671459      -0.93158899
Cr      11.78717000       1.75062000       4.40758000      -0.53725924      -5.42833370       0.63393428
Cr      11.75405000       4.17933000       4.42168000       0.21526273       5.36400720       1.13038893
Cr       5.42112000       4.55996000       0.07118000      -3.85999205      -0.63081985      -0.97029961
Cr       5.15072000       1.40153000       0.34111000       0.18313633       0.74123764      -0.84256759
O        1.37822000       1.17270000       0.72590000       1.09486934       0.49806397       1.07757080
O       10.39255000       4.42909000       3.34068000      -1.79631023      -0.35415085      -0.82590239
O       10.41067000       1.34730000       3.28622000      -0.32859737       0.17782958      -0.58690543
O        1.26589000       4.26272000       0.91214000       1.87177994       0.34858263       1.50640471
O        6.67075000       4.24080000       1.19946000       2.03200749       0.10579197       2.58417104
O        5.34494000       1.74269000       3.76443000       0.55447809      -0.23656636      -0.37069020
O        5.56062000       4.43548000       3.75910000      -0.35494027      -0.15613645      -0.91265936
O        6.73323000       1.58723000       1.32821000      -1.08625482       0.28534144       0.38924588
O        9.49402000       5.73708000       0.93185000      -1.37216260       0.47097740       0.11664560
O        2.37178000       5.74889000       3.19819000       1.15054575       0.14980049       1.44605969
O        4.48672000       2.89747000       1.19943000      -0.58538808       1.31374593       1.80622520
O        7.58221000       2.92698000       3.63809000       0.87150126       0.25074495       0.54660527
O        2.56556000       2.98564000       3.53502000       0.78758797      -0.84146177      -2.00267495
O        9.11538000       2.98834000       0.90647000       0.40209147      -1.02487151      -2.12815231
O        7.77950000       0.14864000       3.82612000       0.31817321      -0.78661388      -0.75853202
O        4.25166000       0.05562000       1.11800000       1.51421332       0.04170009       0.05002450
Zn       2.44381000       2.72834000       1.37706000       0.79383595       0.35862408      -0.31151160
Zn       9.25177000       2.90845000       2.71557000       0.65602660      -0.43296135       1.59179699
Zn       7.69086000       5.83982000       1.85111000       0.65198204       0.08365165      -0.39552755
Zn       4.32978000       0.11716000       3.55646000      -0.64038713      -0.33161822      -0.27822119
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.89336752 magmom=11.9999644 free_energy=-165.89881687 stress="-0.012305164982469828 -0.011456564090190476 -0.009489048980385672 -0.011456564090190476 -0.008509155397107641 -0.017510573869185246 -0.009489048980385672 -0.017510573869185246 -0.011709847114503595" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.84833000       5.74157000       2.07660000       0.02050108       0.24623776       0.20135495
Cr       6.06966000       3.03414000       2.43900000       0.18161178      -1.05790432       0.86379662
Cr      11.77026000       1.63251000       4.33851000       1.06003362      -3.87460278      -0.79128790
Cr      11.79026000       4.11592000       4.48033000       1.94058261       4.51258941      -0.69491690
Cr       5.29585000       4.56387000       0.02126000       0.80465516      -1.24765876       0.18723605
Cr       5.05055000       1.37308000       0.37126000       0.97707871       2.03958324      -2.02900603
O        1.28386000       1.34482000       0.87395000       0.98032060      -0.76045358       0.87165160
O       10.35181000       4.47062000       3.34146000      -0.25033518       0.32133546      -0.62757147
O       10.33564000       1.30836000       3.36134000      -0.55048398       0.36871780      -1.09619763
O        1.47626000       4.36182000       1.05147000      -0.26660505       0.26874937      -1.12216277
O        6.83711000       4.15479000       1.20729000      -0.13048943       1.25461545      -0.60078003
O        5.36650000       1.75186000       3.66251000       0.25988570      -0.33853560       1.18037594
O        5.65262000       4.52299000       3.46393000      -1.38504957       0.45602628       1.16324769
O        6.58530000       1.60365000       1.31699000       0.86450520      -0.74534538       0.14461076
O        9.42103000       5.75714000       0.84104000       0.06905910      -0.20349111       1.15262035
O        2.43143000       5.83772000       3.38077000      -1.35403525      -0.28251401      -0.31418417
O        4.54202000       3.00269000       1.29201000      -1.59982816       0.40514385      -0.79486155
O        7.61917000       2.96149000       3.64630000      -0.42669594       0.26064813       0.03870265
O        2.56842000       2.78444000       3.28144000      -0.99551886       0.38852087       2.04842816
O        9.30062000       2.85178000       0.84769000      -1.13471817      -0.33215168       1.07098823
O        7.76718000       0.23067000       3.76702000      -0.12055668      -1.32010816       1.25409657
O        4.49520000       5.81908000       1.23797000      -0.92416705      -0.11604093       0.32531430
Zn       2.46195000       2.74477000       1.35753000       1.20285985       0.51397775      -0.32905862
Zn       9.30099000       3.00002000       2.81336000       0.09706645      -0.98179234       0.10617874
Zn       7.67550000       5.76615000       1.92795000       0.10936156       0.56968766      -1.51301054
Zn       4.28682000       0.15549000       3.58496000       0.57096188      -0.34523437      -0.69556500
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.60171688 magmom=11.9998347 free_energy=-165.61023047 stress="-0.02729088910819788 -0.010243368531869667 -0.01078448028493414 -0.010243368531869667 -0.03225096702147559 -0.022055338931581545 -0.01078448028493414 -0.022055338931581545 -0.0108769807983457" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.81184000       5.78739000       2.05563000       0.10917001      -0.61651345       1.22078769
Cr       6.09767000       3.02412000       2.33062000      -0.10626561       0.28754971       0.80988534
Cr      11.76069000       1.40999000       4.26947000      -1.56133819       1.67584399       3.89119535
Cr       1.73994000       4.19312000       4.49399000      -0.86102606      -0.28135162       0.84029336
Cr       5.17886000       4.53374000       0.00012000      -0.14661817      -0.39928526       1.28387455
Cr       5.00154000       1.37939000       0.30636000       1.46246727       0.70214932       0.06245106
O        1.31324000       1.35919000       1.09261000       0.55973201       0.19457450      -1.69564396
O       10.43284000       4.55038000       3.31563000      -0.68929904      -0.64917278      -0.28450806
O       10.27391000       1.36665000       3.34836000      -0.51635167      -0.78713736      -0.38367747
O        1.56442000       4.52536000       0.89589000       0.34589578      -0.63565664      -0.25631773
O        6.91947000       4.21654000       1.14863000      -1.46416784      -0.74451652      -0.34629637
O        5.47623000       1.72733000       3.78329000      -2.22478028       0.21709836      -0.78621183
O        5.55593000       4.60289000       3.35587000       0.28371149      -0.97952442       1.56757424
O        6.52389000       1.53329000       1.35792000       1.24952036       0.50446934       0.57694500
O        9.38121000       5.72909000       1.00672000       0.62323144      -0.08538442      -0.45506662
O        2.31405000       5.81718000       3.47572000       1.95822598      -1.43670228      -2.00035087
O        4.44835000       3.08525000       1.23230000       0.18732627      -0.02112848       0.09350377
O        7.52288000       3.07855000       3.68443000       1.42961825      -1.23674780      -1.37413875
O        2.43135000       2.66951000       3.32992000       0.49468953       1.26798766       0.60634445
O        9.35160000       2.68626000       0.91098000       0.53766782       1.52157209      -0.96767823
O        7.71530000       0.17485000       3.93403000       0.68926639      -0.78347996      -1.61903768
O        4.62951000       5.78974000       1.30972000      -1.85692540       0.63976857      -0.09393474
Zn       2.53568000       2.79261000       1.32205000      -0.06989284       0.84019731       0.22974484
Zn       9.35945000       3.03707000       2.91648000      -0.57103160      -0.48080300      -0.30117972
Zn       7.67206000       5.73289000       1.93163000       0.01319392       1.41735277       0.06974749
Zn       4.26022000       0.17363000       3.57998000       0.12398017      -0.13115961      -0.68830515
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.63113574 magmom=11.9999898 free_energy=-165.63161523 stress="-0.044788155287255084 -0.016302075857877855 -0.019723142099166 -0.016302075857877855 -0.014796767523771872 0.001968810522540862 -0.019723142099166 0.001968810522540862 -0.011042909383589478" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.80573000       5.84375000       2.11411000       2.56244132      -0.08158989       0.30632316
Cr       6.12824000       3.06190000       2.26357000      -0.84645257      -1.03788744       2.35276086
Cr      11.66957000       1.27049000       4.37867000       1.79701653       2.66901455       1.30430121
Cr       1.78514000       4.21744000       4.55559000      -0.32131413      -1.20388498      -0.74946983
Cr       5.04505000       4.50226000       0.06040000       0.98264777       0.19407467      -0.88254182
Cr       5.04924000       1.39209000       0.21221000       0.45206323       0.58062216      -0.04205130
O        1.47135000       1.30008000       1.02759000      -0.53420375       0.21427623      -0.50091111
O       10.57686000       4.52353000       3.30587000      -1.57850089      -1.16243702      -0.22901291
O       10.17852000       1.30241000       3.32657000       0.50760667      -0.65958552       0.05361934
O        1.61623000       4.60185000       0.61903000       0.78126115      -0.53270882       2.01576233
O        6.69868000       4.15200000       1.01897000       1.22481947       1.91976834       0.59224407
O        5.27868000       1.69166000       3.87121000       0.60898454       0.66020879      -0.50938443
O        5.47415000       4.45440000       3.55003000      -0.53799937      -0.42891471      -0.74682983
O        6.63452000       1.52809000       1.49790000      -0.37809310      -0.44788322      -1.04239005
O        9.45637000       5.64616000       1.09860000      -1.67650891       0.74099218      -1.45685615
O        2.44576000       5.58604000       3.23644000      -1.21675160       1.71858791       0.30107039
O        4.46963000       3.05779000       1.13557000       0.47084350      -0.45010870       1.19294824
O        7.58175000       3.05104000       3.51154000      -0.26964877      -0.25204835       0.54660802
O        2.33598000       2.74050000       3.59922000       1.13455486      -1.21757419      -2.44437029
O        9.49974000       2.86634000       0.80700000      -1.57678462      -0.54690801       2.14843523
O        7.72411000       0.07330000       3.88223000      -0.12268231      -0.39237629      -0.37801190
O        4.43497000       0.03225000       1.26578000      -0.01861638       0.30294300      -0.52395050
Zn       2.61001000       2.89273000       1.28510000      -1.62518025      -0.05414105       0.26747947
Zn       9.39585000       3.04077000       3.00757000       0.09236433      -0.11193681      -0.79022871
Zn       7.65769000       5.76587000       1.92414000      -0.10022517       0.02852638      -0.35070831
Zn       4.24374000       0.18033000       3.53610000       0.18835848      -0.44902920      -0.43483519
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.75059477 magmom=12.0000888 free_energy=-164.75439615 stress="-0.0306683084574442 -0.007912788911917695 -0.03237469305606285 -0.007912788911917695 -0.01083897110003317 0.005425139886050696 -0.03237469305606285 0.005425139886050696 -0.00022737020704877335" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92586000       0.07975000       2.20505000      -3.04349886      -0.86704566      -2.98294427
Cr       6.12051000       3.06425000       2.31290000      -0.46277737      -0.85569832       0.22931180
Cr      11.65773000       1.22661000       4.55770000       1.93998916       3.49786863       0.10079511
Cr       1.82536000       4.17594000       4.55808000      -0.41424017      -2.05082104      -0.55757813
Cr       4.94434000       4.54129000       0.15832000       1.80725959      -0.99991487      -0.41285161
Cr       5.14102000       1.39620000       0.08362000       0.02533212       1.53241088      -1.46126893
O        1.53965000       1.26311000       0.89722000      -1.02247076      -0.00202792       0.82717029
O       10.59248000       4.37190000       3.32206000       0.38294162       1.51675089      -0.36122331
O       10.17004000       1.15370000       3.34574000       0.29007447       0.67310763       0.04851868
O        1.65944000       4.55969000       0.61360000      -0.65002809       0.17086697       0.76308430
O        6.60203000       4.32404000       1.01020000       0.46300768      -0.15210789       1.12254594
O        5.22488000       1.76931000       3.85757000       1.52360629      -0.88212334      -0.57467728
O        5.38449000       4.14252000       3.60447000      -0.70274908       1.92908025      -0.57385257
O        6.62377000       1.53870000       1.45228000      -0.74652689      -0.31339680      -1.21584007
O        9.32014000       5.64623000       1.00004000       1.29018119      -0.29813264       0.33286281
O        2.43898000       5.61089000       3.00535000       1.99778451       0.16261756       3.28834268
O        4.60936000       2.90604000       1.22569000      -2.50509512       0.42253422      -0.27898373
O        7.58258000       2.96024000       3.40758000       0.95628559      -0.05592817       2.23815937
O        2.37878000       2.74369000       3.53687000      -0.33929762      -0.02481171      -0.50607454
O        9.43303000       2.95083000       0.98410000       0.26522830      -0.75243584      -0.66228164
O        7.65620000       0.00232000       3.78466000      -0.61173291       0.70226380       0.21983829
O        4.24077000       0.07753000       1.01787000       0.04006556      -0.73267797       1.25556952
Zn       2.60884000       2.99180000       1.26413000      -0.22440128      -1.13279739       0.43839620
Zn       9.43082000       3.02041000       3.06456000      -0.75709053      -1.19327479      -0.69200246
Zn       7.62872000       5.80892000       1.89238000      -0.07125816      -0.21775796      -0.69412294
Zn       4.23699000       0.16737000       3.46874000       0.56941075      -0.07654851       0.10910650
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.71432573 magmom=12.000024 free_energy=-165.71575018 stress="-0.038826727829131984 -0.0038384346395775345 -0.018285088622359207 -0.0038384346395775345 -0.02671204553504867 0.01840383202276222 -0.018285088622359207 0.01840383202276222 -0.014063350817558006" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94537000       0.11641000       2.19227000      -1.13005001      -3.06310511       0.23604259
Cr       6.08361000       2.99108000       2.39541000      -1.46226852      -0.03638930      -0.84023559
Cr      10.00114000       1.34094000       0.03376000      -1.08795887       0.08608297      -2.17798172
Cr       1.84686000       4.03360000       4.46444000      -0.26086154       1.59871971       0.15466141
Cr       4.94395000       4.55659000       0.22593000       0.27172201      -2.05412304      -0.65875760
Cr       6.97125000       1.44886000       4.58210000      -1.48183968      -1.59365634       2.42325169
O        1.42242000       1.26912000       0.92050000       1.92439745       1.60754496      -0.14515998
O       10.66657000       4.49234000       3.31526000      -1.75752704      -0.87812469      -0.11743790
O       10.24716000       1.17782000       3.41073000       0.86866231       0.79194002       0.51236220
O        1.52323000       4.55210000       0.81100000       0.06340016      -0.10885162       0.63468307
O        6.52602000       4.43448000       1.22253000      -0.28922514      -1.06501929      -0.26158855
O        5.47395000       1.71068000       3.69222000      -2.27885762      -0.73214642      -1.15708294
O        5.27144000       4.20199000       3.55652000       0.69536914       0.93924387       0.56196311
O        6.46798000       1.57040000       1.17035000       2.24775411      -0.05133317       1.90629465
O        9.40538000       5.69159000       0.99823000       0.08293637       0.04733979       1.15139305
O        2.50309000       5.73363000       3.29692000      -1.82683323       0.34929403       0.82307739
O        4.46049000       2.87565000       1.26276000      -0.00351589       0.71003941      -0.28873275
O        7.59706000       2.87439000       3.64739000       1.13173044       2.17393807      -1.60286057
O        2.37851000       2.68593000       3.39891000      -0.04393638      -0.10878749       0.76003632
O        9.35985000       2.77260000       1.08060000       0.48985046       0.08099431      -1.56582374
O        7.49249000       5.80370000       3.73127000       1.15179765       0.46366893      -0.97528850
O        4.09804000       0.03543000       0.92480000       0.27841523       0.66285169       1.08692348
Zn       2.57471000       3.03266000       1.26922000      -0.29798893      -0.71002275       0.64469649
Zn       9.45190000       2.94469000       3.08441000       0.08092464       0.34420776      -0.30655208
Zn       7.60181000       0.00349000       1.82087000       0.62815760       0.54586516      -0.69557827
Zn       4.27368000       0.15401000       3.40914000       2.00574528      -0.00017147      -0.10230528
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.11081213 magmom=12.0000268 free_energy=-165.11674168 stress="-0.03609563794603587 -0.005258869316038893 -0.013589628407589855 -0.005258869316038893 -0.05345743738117591 0.017419986203558516 -0.013589628407589855 0.017419986203558516 -0.024326633876693756" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88093000       0.05035000       2.18197000       1.51739042      -0.03066065       1.76726043
Cr       5.98648000       2.92535000       2.43653000      -0.39673351       1.69364019      -0.99939306
Cr      10.08710000       1.46555000       0.04565000       0.70951755      -3.80736839      -0.79019540
Cr       1.82790000       3.93812000       4.38835000      -0.62059222       5.22614993       0.76685457
Cr       4.95378000       4.52145000       0.25042000       0.55404781       0.47895520      -1.51363023
Cr       6.98246000       1.43442000       4.54906000      -0.94686869      -0.58796595       1.69549457
O        1.57511000       1.49296000       0.98268000      -1.42692157      -2.30922780       0.15393177
O       10.56669000       4.44849000       3.39029000      -0.92976833      -0.37001260       0.61435603
O       10.42500000       1.30737000       3.50252000      -0.63488433      -0.91323611      -0.88322824
O        1.30209000       4.47438000       1.02920000       1.11530334      -0.39080892      -0.08135831
O        6.38044000       4.35541000       1.35711000       1.90239128       0.97548264      -0.54428871
O        5.44469000       1.54135000       3.42031000       0.55210757       1.43309209       1.52872077
O        5.33126000       4.38613000       3.63766000      -0.28750477      -2.15631137      -0.46940576
O        6.57129000       1.58652000       1.12578000       0.62389820       0.45996646       0.57300049
O        9.49289000       5.76014000       1.16071000      -1.58749035       1.03502457      -0.31173953
O        2.36998000       5.83222000       3.68478000       1.31827161      -0.91792094      -2.29921182
O        4.39626000       3.00810000       1.19763000       0.03515578      -1.46466922       0.44354601
O        7.65031000       3.04959000       3.67332000      -1.10246521      -0.50479445      -1.10630458
O        2.42204000       2.67800000       3.35577000       0.92896794       0.17279813       0.37411723
O        9.34985000       2.75006000       0.96858000      -0.79796562       1.44460851       0.78106759
O        7.50819000       5.79974000       3.63911000       0.72377763       0.93047725       0.72142686
O        4.08189000       0.03623000       0.99640000       0.99728030       0.68886135       0.54833502
Zn       2.51690000       3.02402000       1.30629000       0.57161857       0.51819093       0.62046172
Zn       9.47936000       2.88202000       3.07688000      -0.61381160       0.44928458      -0.56151759
Zn       7.60967000       0.05873000       1.71401000       0.33915512      -0.52967774      -0.46427864
Zn       4.36091000       0.13825000       3.35295000      -2.54387692      -1.52387770      -0.56402120
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.41784406 magmom=12.0000413 free_energy=-166.42156629 stress="-0.0351934390553304 -0.005330316707365101 -0.029549089791586606 -0.005330316707365101 -0.027721080518465648 0.017051893933116118 -0.029549089791586606 0.017051893933116118 -0.004482484063719525" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.85356000       5.83911000       2.22501000       0.43049294      -0.44151334       1.75773041
Cr       5.91458000       2.95817000       2.41543000       1.45563829       0.80754433      -1.00132508
Cr       0.02542000       1.49811000       0.03197000      -1.79135468      -1.75154983      -0.09609602
Cr       1.77652000       4.01776000       4.40010000       0.74445126       2.04311974       0.37669306
Cr       4.97348000       4.56924000       0.20425000       2.00012337      -1.52056999      -0.76749955
Cr       6.96267000       1.38882000       4.62043000       0.16664339       2.30126188       0.30364175
O        1.50942000       1.33484000       1.03391000       1.21867933      -0.23854613       0.53360681
O       10.42316000       4.37130000       3.60266000      -0.58614132       1.22116523      -0.96636926
O       10.53638000       1.28670000       3.46190000      -0.80614666       0.09444228      -0.39111078
O        1.20996000       4.35194000       1.11268000       0.74264012       0.87639485       0.45495945
O        6.46448000       4.40487000       1.31579000       0.24353020      -0.04539275      -0.46881778
O        5.42600000       1.58161000       3.46987000      -0.18116809      -0.91748195       1.48092380
O        5.35043000       4.20451000       3.69750000      -1.83067393       1.19410145      -0.43136259
O        6.68833000       1.68216000       1.17168000      -1.02496234       0.32361099      -0.36336832
O        9.39958000       0.12930000       1.27375000       1.60579029       0.20112023      -1.18402240
O        2.40783000       5.71018000       3.62065000       0.39545762       0.23437274      -1.24520266
O        4.45774000       2.97423000       1.14839000      -1.57979998      -0.77539863       0.27780583
O        7.48003000       3.10158000       3.50306000       1.52962113      -1.15953358       0.79686480
O        2.62930000       2.77056000       3.38755000      -0.72818126       0.60155277       1.24773916
O        9.27923000       2.91710000       0.98244000       0.68834571      -1.44394611      -0.56896862
O        7.67499000       0.01018000       3.73023000      -0.39090585       0.42582286      -0.14316134
O        4.28866000       0.09460000       1.11327000      -0.30471805       0.26973197       0.39876519
Zn       2.48638000       3.02483000       1.36881000       1.27532002      -0.94637725       0.28664763
Zn       9.46907000       2.84072000       3.03812000      -1.61403450      -0.17726581      -0.41534800
Zn       7.62727000       0.08094000       1.60399000      -1.11995582      -0.47665182       0.71690255
Zn       4.33729000       0.05831000       3.28008000      -0.53869120      -0.70001414      -0.58962805
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.95671841 magmom=11.9997198 free_energy=-165.96637272 stress="-0.028363270266239055 0.0020988473532468116 -0.019279497353154738 0.0020988473532468116 -0.03911987359340202 0.004233178066606325 -0.019279497353154738 0.004233178066606325 -0.006931003096559478" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99767000       5.74479000       2.33761000      -0.30363876       0.94905311      -0.33247601
Cr       5.91955000       3.03499000       2.34958000      -0.03359702      -0.00398100       1.78543177
Cr       0.03414000       1.55552000       0.03611000       1.24247447      -2.47158074      -0.61485479
Cr       1.75730000       4.11362000       4.46985000       0.02233302       3.24669222      -0.32945238
Cr       5.07914000       4.60019000       0.10364000      -1.27527599      -2.42833785      -1.16519504
Cr       5.18007000       1.42071000       0.06932000      -1.32071094       1.35655162      -0.93147008
O        1.53461000       1.14300000       1.05352000       0.86762822       1.55669666      -0.57792242
O       10.30998000       4.51391000       3.70050000      -0.26399522      -0.78119711      -0.80966418
O       10.57066000       1.31567000       3.42370000      -0.09340706       0.67348474       0.22154344
O        1.21076000       4.40494000       1.15141000       1.00348827      -0.71465387       0.60568390
O        6.56005000       4.42001000       1.20447000       0.27953504      -0.78440068       1.29100575
O        5.42107000       1.53785000       3.73997000      -0.46056855      -0.27181697      -1.50043167
O        5.16251000       4.18679000       3.70913000       1.41968787       0.30033192      -0.18854942
O        6.59833000       1.82524000       1.12449000       1.41906121      -1.36715859       0.52961859
O        9.50271000       0.32949000       1.21335000      -2.11045323      -2.29548803       0.42626678
O        2.45516000       5.56863000       3.31855000      -0.83112390       0.54284982       1.22184837
O        4.39578000       2.88975000       1.13209000       0.04084939       1.21198427       0.65385805
O        7.47319000       2.90991000       3.50022000       1.15157518       0.85018855       0.22418422
O        2.72510000       2.96605000       3.57557000      -0.89279623      -1.29175930      -0.49348951
O        9.36477000       2.80055000       0.93281000      -0.38670489       0.81919516       0.84800891
O        7.77835000       0.06132000       3.81720000      -0.45196842       0.38206728      -1.07857716
O        4.46523000       0.19207000       1.22305000      -0.13018077      -0.76247330      -0.54059221
Zn       2.51360000       2.98911000       1.44920000       0.03159149      -0.75680774       0.07006241
Zn       9.38699000       2.79240000       2.97820000      -0.52816448       0.43689388       0.23168773
Zn       7.60799000       0.08476000       1.52804000       0.60571777       0.70774964       0.47156854
Zn       4.28569000       5.79408000       3.18668000       0.99864352       0.89591632      -0.01809357
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.84785757 magmom=11.9998123 free_energy=-166.84841101 stress="-0.027096293546165322 0.0034299418357858994 -0.021252439523801098 0.0034299418357858994 -0.009708003592159271 0.007368133136348909 -0.021252439523801098 0.007368133136348909 -0.006629605108515638" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94478000       5.68270000       2.42194000      -1.37816927       2.05581550      -2.06674902
Cr       5.94254000       3.08988000       2.38900000       0.95919116      -2.30103664       0.82536884
Cr       0.06196000       1.59133000       0.02156000       0.69475156      -1.80765744       1.34216838
Cr       1.76323000       4.26570000       4.53910000      -0.93726974       0.15615923       0.80807529
Cr       6.91695000       4.55074000       4.60881000       0.58163449      -0.18035236       0.81115856
Cr       5.08705000       1.47751000       0.11823000       0.76417693       0.19186204       0.06258035
O        1.65121000       1.27351000       0.95766000      -1.04016027      -0.25613264       0.25919956
O       10.23607000       4.54569000       3.66652000       0.32850321      -0.71361944       0.06719521
O       10.62246000       1.47552000       3.45802000      -0.43467200      -1.06413289      -1.16210539
O        1.29652000       4.39703000       1.19709000       0.51903254       0.15090599       0.30408551
O        6.58598000       4.29683000       1.23077000       0.47675818       0.97820326       0.05723206
O        5.39587000       1.48010000       3.73951000      -0.82945542       0.60318365      -1.70002678
O        5.30046000       4.26021000       3.73688000       0.30892249      -0.18131528      -0.22110058
O        6.64707000       1.74824000       1.17343000      -0.29740260      -0.21839353       0.48184297
O        9.42886000       0.12102000       1.16878000       1.20542979      -0.79607083      -0.59456489
O        2.37683000       5.54925000       3.29276000       1.78154591       1.16327714       1.58007067
O        4.44689000       3.05786000       1.21697000      -0.53377050      -0.08128087      -0.23299887
O        7.57628000       2.89892000       3.58744000      -1.43310353       1.08822566      -0.03966629
O        2.65958000       2.97685000       3.62070000      -0.69100695      -0.04486206      -0.11771946
O        9.38140000       2.78733000       1.06516000       0.50814374       0.87909712      -1.63663309
O        7.72613000       0.10013000       3.75030000      -0.39929040      -0.64926596      -0.61773402
O        4.59033000       0.07923000       1.16761000      -0.90994418      -0.14348690       0.11190885
Zn       2.54398000       2.90152000       1.53619000      -0.08659531      -0.17519467       0.13847981
Zn       9.28506000       2.76096000       2.92802000       1.05769353       0.25899077       0.81133651
Zn       7.59796000       0.12177000       1.47860000      -0.48585266      -0.05719234       0.66230570
Zn       4.28367000       5.73086000       3.08907000       0.27090929       1.14427347       0.06629013
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.46367109 magmom=11.9997298 free_energy=-165.46718607 stress="-0.04053247312869541 0.014422946340623573 -0.008258374444006867 0.014422946340623573 -0.042664007945558954 -0.01238368789209585 -0.008258374444006867 -0.01238368789209585 -0.04033655643266768" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.82410000       5.69647000       2.42133000       2.92804839      -0.02217327       0.24049903
Cr       6.01863000       3.03304000       2.47668000      -1.59786600      -0.73987131      -2.14773869
Cr       0.11724000       1.60855000       0.05361000      -2.01947585      -0.57313620      -2.28962410
Cr      11.90328000       4.39326000       4.65318000       1.85165797      -3.35718349      -2.27792619
Cr       7.04338000       4.51298000       4.51465000       0.07265224       2.72698352       4.42584611
Cr       4.98757000       1.50318000       0.13354000       0.95211654      -0.77128154       0.33809253
O        1.55362000       1.39492000       0.87595000       2.11376456      -1.27264498       2.29117888
O       10.26557000       4.46482000       3.58938000      -0.31475577      -0.23474351       0.13109394
O       10.64073000       1.44467000       3.35858000      -1.52006420      -0.52557562      -0.24643143
O        1.41273000       4.41828000       1.23279000       0.47880630       0.46100058       0.17926034
O        6.65265000       4.28721000       1.27427000       0.49941074       0.55377669      -0.58243127
O        5.35560000       1.56398000       3.49583000      -0.19864209       0.17330351       0.69134780
O        5.47732000       4.30973000       3.71286000      -2.10383381       0.14460042      -0.63611217
O        6.58290000       1.66641000       1.29108000      -0.45583753       0.55570539      -1.34227556
O        9.50469000       5.60696000       1.09253000      -2.71809270       3.79654611       1.83510850
O        2.50058000       5.77885000       3.58205000      -1.17599849       0.44450142      -0.90617292
O        4.49856000       3.19618000       1.30270000      -1.13842680      -1.68308435      -0.68541404
O        7.49066000       3.03940000       3.64378000       2.46659815      -3.23232539      -1.33790480
O        2.49789000       2.92010000       3.57908000       0.20507895       1.36529158       0.51358864
O        9.44153000       2.93771000       0.98293000      -0.70396148      -1.03167913       0.50073567
O        7.56810000       0.10523000       3.60654000       1.03386639       0.52376519      -0.57847961
O        4.56038000       5.76939000       1.02352000      -1.19259066       2.00427807       0.96387917
Zn       2.57122000       2.79298000       1.65130000       0.31696901       1.08953417      -0.07571206
Zn       9.22160000       2.74051000       2.91504000       1.27275784       0.36786423       0.25950965
Zn       7.57818000       0.14996000       1.45725000       0.52918164      -1.17598783       0.70679911
Zn       4.30667000       5.72100000       2.97993000       0.41863666       0.41253575       0.02928345
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.55099941 magmom=11.9996963 free_energy=-165.56179153 stress="-0.01681075714146384 0.010092375347435853 0.018352200311922067 0.010092375347435853 -0.03948160302602264 -0.0029374844501538246 0.018352200311922067 -0.0029374844501538246 -0.04057546727122983" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.82996000       5.67281000       2.42073000       1.61690224       1.01208443      -0.06343317
Cr       6.02327000       2.93594000       2.46354000      -1.38606479       2.13996190      -1.26592949
Cr       1.88895000       1.63323000       4.65709000      -0.83488223      -1.52279652       1.90650587
Cr       0.04547000       4.38419000       0.03739000      -0.94167897       1.08697357       0.33654814
Cr       7.18065000       4.60899000       4.63355000      -2.86782385      -1.10335787      -1.46727816
Cr       4.92527000       1.48717000       0.12738000       0.98044448       0.75254741      -1.56921170
O        1.56549000       1.31190000       1.07121000      -0.68922156       0.29976154      -0.15348237
O       10.29973000       4.38845000       3.48130000      -0.08928854      -0.36104911       0.95418610
O       10.41759000       1.30882000       3.28588000       0.18932710       0.95092287       1.80756805
O        1.53742000       4.53554000       1.24936000       0.04479720      -0.74532482      -0.54640289
O        6.72365000       4.32908000       1.16839000      -0.15079028      -0.67660776       0.35596030
O        5.29124000       1.67998000       3.44605000      -0.52490390      -1.50943389       1.36708700
O        5.36876000       4.33653000       3.57600000       1.52942760      -0.65836078       0.16591175
O        6.42821000       1.67941000       1.14300000       1.70186727      -0.94780352      -0.12283742
O        9.33278000       5.81734000       1.28342000       2.52960049      -0.20671667      -1.82732621
O        2.42463000       0.19788000       3.68853000       0.70587103      -2.73731267      -2.46033719
O        4.42075000       3.00503000       1.24680000       0.23744534       0.52320689      -0.36153643
O        7.60978000       2.83885000       3.59601000      -2.38657985       1.31580692       0.65290143
O        2.39208000       2.98362000       3.62164000       1.36944824       0.66262998      -0.32846234
O        9.37740000       2.89301000       0.92604000      -0.27149872      -0.00140503       0.65032458
O        7.54069000       0.15065000       3.50280000      -0.05286341      -0.54771910       1.44943768
O        4.33681000       0.04537000       0.95847000      -0.22117684      -0.52574017       0.68504894
Zn       2.61354000       2.73824000       1.77010000      -0.60967398       0.95270648      -0.97917241
Zn       9.24735000       2.73415000       2.91535000       2.17387356       0.38605908      -0.86249574
Zn       7.56801000       0.13462000       1.47332000      -1.25976186       0.78728227       0.64749432
Zn       4.35017000       5.74579000       2.87345000      -0.79279575       0.67368456       1.02893136
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.43121051 magmom=11.9999565 free_energy=-165.43202994 stress="-0.004697967247981453 0.01565682261514623 -0.016015129940660285 0.01565682261514623 -0.025988204009124438 0.0107195868152316 -0.016015129940660285 0.0107195868152316 -0.03051878610960193" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90266000       5.67396000       2.41008000       0.80350283       1.48543096       1.00957102
Cr       5.93395000       2.92167000       2.38787000       0.14552758      -1.23470250      -1.12266301
Cr       0.11070000       1.59574000       0.03822000      -1.68768739      -0.86217865      -0.15783483
Cr       0.09801000       4.39602000       0.10313000      -1.58290291       0.42816831      -0.83477373
Cr       5.35857000       4.67465000       0.06591000      -3.23829429      -3.19732906      -0.25449724
Cr       4.90706000       1.49833000       0.01851000       0.94190178      -0.47026144      -0.57861338
O        1.42549000       1.31199000       1.22765000       1.23291361       1.02757588      -0.23750889
O       10.38981000       4.34871000       3.48717000      -0.14921101      -0.08377929       0.40843582
O       10.29356000       1.21103000       3.52981000       1.19522621       0.31337218       0.27235593
O        1.59161000       4.55239000       1.15520000       0.12929380      -0.93992662      -0.06668144
O        6.74475000       4.24082000       1.07492000       0.26507238      -0.05670741       0.59050390
O        5.16614000       1.58091000       3.61862000       0.07454407       0.21743613      -1.54608224
O        5.52424000       4.25931000       3.41966000      -1.05032678       1.97715919       0.62725493
O        6.53610000       1.56902000       0.98032000      -0.84305446       1.38752471       1.31546271
O        9.52890000       0.22270000       1.25517000      -2.43752890      -1.99905236      -1.65746568
O        2.35675000       0.01045000       3.39881000       1.46450823       0.26957714       1.73730813
O        4.40339000       2.85476000       1.12822000      -0.56113929       1.85963949       1.27425769
O        7.40054000       2.87541000       3.57437000       2.04581943       0.66928053      -0.74260694
O        2.53196000       3.13124000       3.65347000       0.38246568      -1.17201279       0.84636175
O        9.25731000       2.85207000       0.96525000       1.26424335       0.84939770      -0.47440999
O        7.53469000       0.12666000       3.65754000       0.61870506       1.01532145      -1.89906142
O        4.12990000       0.05363000       0.92436000       1.06807905      -1.00383244       0.17484112
Zn       2.63396000       2.73245000       1.84107000      -0.72879943       0.48148431      -1.22996880
Zn       9.36537000       2.75088000       2.88664000      -0.42136063       0.07523193       0.82754104
Zn       7.51525000       0.14744000       1.53147000       1.70248311      -0.83820784       0.64162310
Zn       4.36850000       5.80257000       2.81998000      -0.63398110      -0.19860950       1.07665045
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.26034456 magmom=12.0000453 free_energy=-166.26135452 stress="-0.0034884752888287808 0.01820918549256614 -0.019941632679702125 0.01820918549256614 -0.010701468538118366 -0.011552497814353328 -0.019941632679702125 -0.011552497814353328 -0.02489118989895574" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99603000       5.72888000       2.42401000       0.87518795       0.74391112      -0.25231614
Cr       5.84975000       2.87370000       2.28267000       1.65668859       2.23076467       1.70639195
Cr      10.18824000       1.56080000       0.08754000       1.47463316       0.67533090      -2.77845400
Cr       0.08016000       4.40656000       0.14540000       0.28860430      -1.58617775      -2.72689908
Cr       5.11692000       4.58090000       0.08656000       1.74889986      -3.11545013      -2.11166607
Cr       6.71614000       1.48970000       4.52364000       0.33164002       0.18137157       0.21799323
O        1.39275000       1.49053000       1.28593000       0.13385468      -1.73499681       1.14223895
O       10.49678000       4.36436000       3.52091000      -0.50554555      -0.13043652      -0.57154266
O       10.46080000       1.14259000       3.79108000      -1.28595670       1.45373758      -2.02333903
O        1.56817000       4.46451000       1.09048000       0.13406678       0.73451336       1.30675377
O        6.71674000       4.19428000       1.05344000      -1.26161071       1.25915896      -0.46458362
O        5.12294000       1.56852000       3.53515000       1.09283915       1.18029323      -0.15397493
O        5.53601000       4.44244000       3.33950000      -0.50136585      -0.97458141      -0.15021676
O        6.48313000       1.66863000       1.09006000      -0.09973843      -1.12108313      -0.09128964
O        9.50404000       0.06571000       1.08070000      -0.81395293      -0.58440658       2.33488635
O        2.47890000       5.66657000       3.35244000       0.24581132       0.86666284       1.65804612
O        4.36660000       3.00546000       1.15567000      -0.60798444      -0.28445887      -1.22561093
O        7.45015000       3.02344000       3.44168000       0.64168070      -1.28417554       0.36324729
O        2.73351000       3.02480000       3.80067000      -1.19416935      -1.83144117      -0.21059169
O        9.36743000       2.95878000       0.91929000      -0.67600878       0.68746504       1.71258797
O        7.60849000       0.15070000       3.63837000      -0.01462308       0.43625591      -0.13119131
O        4.15076000       5.75146000       0.87903000      -0.39318641       2.48459661       1.12286237
Zn       2.61481000       2.75969000       1.85645000      -0.31635685       1.20497492       0.25322820
Zn       9.46737000       2.77699000       2.89801000      -0.50307008       0.04119002       0.95147903
Zn       7.51958000       0.12534000       1.61991000       0.50701693      -0.83478393      -0.25615763
Zn       4.35944000       5.84545000       2.82859000      -0.95735428      -0.69823489       0.37811827
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.80205277 magmom=11.999845 free_energy=-166.80205815 stress="-0.017653424299673814 -0.010411350049329094 0.002659056282991294 -0.010411350049329094 -0.030274297796069802 0.020583545067292996 0.002659056282991294 0.020583545067292996 -0.05696578353167292" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95428000       5.78319000       2.41112000      -1.21016707      -0.62673039       0.16748615
Cr       5.86161000       2.94553000       2.26262000       1.44788242       1.62185005      -1.92257635
Cr      10.16562000       1.58135000       0.04887000      -1.06523057      -2.90766466       2.05012274
Cr       0.07482000       4.35106000       0.07132000      -0.29048160      -0.88396206       1.39493995
Cr       6.72166000       4.40151000       4.65095000       1.27575387       3.83568239      -0.89616906
Cr       6.79921000       1.47997000       4.40493000       0.17216055      -0.81617545       2.27422930
O        1.37101000       1.39929000       1.41841000       0.37877133       0.09653123      -0.66671290
O       10.59802000       4.36547000       3.52002000      -0.61300640       0.14635976      -0.14914630
O       10.47096000       1.31837000       3.66827000      -0.09063783      -0.61531732       0.44260381
O        1.51538000       4.48728000       1.21594000       1.07538329      -0.45642511      -0.06917548
O        6.43373000       4.36077000       0.94192000       1.70986928      -0.21453215       1.19947349
O        5.24804000       1.74816000       3.41981000      -1.00148655      -1.57353972       1.43252998
O        5.47349000       4.43061000       3.32142000      -0.85981501      -0.23933091      -0.32333502
O        6.34450000       1.61249000       1.14422000       0.98126026      -0.43447251      -0.52673667
O        9.36535000       5.62616000       1.26091000       1.99248500       1.50927490      -0.26579962
O        2.57073000       5.69947000       3.59305000      -0.72885338       1.39687451      -0.20901551
O        4.28412000       3.10023000       1.06265000      -0.55541970      -1.94361277       0.95673515
O        7.57773000       2.93460000       3.38178000      -0.87125353       0.28224449      -0.09949720
O        2.70601000       2.71334000       3.87643000       1.01276544       2.52596278      -2.18067523
O        9.42040000       3.03532000       1.08143000      -0.12074639      -0.95431587      -0.91288397
O        7.66769000       0.18629000       3.60404000      -0.34242499      -0.93779915      -0.24284861
O        4.23413000       0.06273000       0.90276000      -0.29814401      -0.25738883      -0.44538630
Zn       2.57945000       2.83843000       1.87252000      -0.47463543       0.40071485      -0.31469310
Zn       9.53585000       2.80097000       2.96034000      -0.92979379       0.71758408       0.62040040
Zn       7.54453000       0.05826000       1.69051000      -0.77746614      -0.24018836      -0.97739540
Zn       4.31838000       0.01615000       2.85722000       0.18323097       0.56837622      -0.33647424
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.89715086 magmom=11.9999709 free_energy=-166.90378409 stress="-0.016632011311396112 0.005662586335500222 -0.021811216570212486 0.005662586335500222 -0.02071729626377032 0.0015244386344749241 -0.021811216570212486 0.0015244386344749241 -0.04451744707420961" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00849000       5.78618000       2.41849000      -0.72705780       0.44274136      -0.02098647
Cr       5.94951000       3.05803000       2.17607000      -0.92399771      -2.26271915      -0.95057298
Cr      10.13369000       1.50330000       0.08359000       1.30835775      -0.48557857       0.40000070
Cr       0.05488000       4.24991000       0.06561000       1.59543440       0.69706417       2.00644579
Cr       6.65511000       4.42192000       4.54534000       1.13561965       1.49019725       1.16411401
Cr       6.87142000       1.42447000       4.41428000      -1.67912262       0.36887462       1.00093867
O        1.38436000       1.35985000       1.35616000       0.84119995       0.49184521      -0.06988729
O       10.63119000       4.38586000       3.57303000      -1.37078148      -0.00583191      -0.20596596
O       10.47272000       1.35077000       3.65724000      -0.51075429      -0.98963072       0.20024390
O        1.58119000       4.45350000       1.29102000      -0.00150933       0.01831659      -0.90800131
O        6.39067000       4.46506000       0.99497000       0.96236542      -1.16442768       0.20681901
O        5.28808000       1.71152000       3.52653000       0.09949979      -0.34529107      -1.08445399
O        5.31393000       4.36241000       3.34442000      -0.79541858       0.16186422      -0.28039329
O        6.36980000       1.51129000       1.05765000       1.58664084       1.25786220       1.18616337
O        9.56177000       5.64070000       1.38011000      -1.17037103       0.79718604      -1.38429160
O        2.50569000       0.08653000       3.73181000       0.65205950      -1.62025062      -1.27487687
O        4.26765000       2.97530000       1.05504000       1.13702321       0.34502034      -0.20735632
O        7.51289000       2.89299000       3.35043000       0.80548503       1.22743865       0.04761109
O        2.72115000       2.76837000       3.69818000      -1.09950910       0.46727246       2.33421381
O        9.41670000       2.89756000       1.09712000      -0.25213677       0.52027374      -0.15957218
O        7.63160000       0.05607000       3.58077000      -0.00335243      -0.86070850      -0.50005228
O        4.27727000       0.14360000       0.80225000      -1.07242343      -1.76622063       1.20415854
Zn       2.52144000       2.92245000       1.87218000       0.21557633      -0.70428780      -1.29270376
Zn       9.54580000       2.86080000       3.03611000      -1.19355319       0.57277081      -0.05349025
Zn       7.54264000       5.83704000       1.69706000       0.54198025       0.33401251      -1.08413640
Zn       4.28096000       0.06166000       2.87123000      -0.08125438       1.01220648      -0.27396795
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.7683839 magmom=11.9998607 free_energy=-166.77271608 stress="-0.010992439860473092 -0.0025120778681630854 -0.0081002934704663 -0.0025120778681630854 -0.037547953408508514 -0.00689684594478886 -0.0081002934704663 -0.00689684594478886 -0.021947744133503713" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01346000       5.78846000       2.44368000      -1.17169834       1.01201676      -0.05680539
Cr       6.01307000       3.04800000       2.05520000       0.13765927      -1.56614143       3.57141587
Cr      10.16293000       1.42462000       0.15551000       0.59331929      -0.16840493      -0.08422332
Cr       0.09467000       4.13862000       0.14544000      -1.74161066       3.92008860      -0.16697679
Cr       6.62958000       4.51085000       4.48784000      -0.44650613      -3.68479475      -0.43521199
Cr       6.85260000       1.35865000       4.50518000      -0.16441783       1.77210468      -0.30134785
O        1.53637000       1.44005000       1.20144000       0.02669286      -1.11790152       0.98962529
O       10.51485000       4.45536000       3.69771000       0.30633444      -0.08924198      -0.18198001
O       10.43613000       1.19417000       3.73204000      -0.29835586       0.98305682      -1.29575191
O        1.56769000       4.49028000       1.18729000       0.48760924       0.33185971       1.08740879
O        6.52850000       4.34865000       1.06739000      -0.08541888       1.35021607      -1.62171329
O        5.39949000       1.58798000       3.48784000      -0.45067420       0.27838831      -1.18297046
O        5.10122000       4.30572000       3.37990000       1.47994796      -0.33124201       0.17955807
O        6.60347000       1.65244000       1.06828000       0.21502074      -1.62758247      -0.28855265
O        9.61511000       5.81567000       1.24337000      -1.33381572      -0.89760681       0.71350186
O        2.52116000       0.06322000       3.62434000      -0.11077298      -0.66893160       0.17565988
O        4.48508000       2.91972000       1.01167000      -2.07948087       0.04962853      -0.57186424
O        7.50247000       3.03253000       3.35351000       0.39966305      -0.48393603       0.46376093
O        2.58620000       2.96295000       3.83195000       0.76804786      -2.31265166      -2.21756230
O        9.35498000       2.79306000       1.10174000       0.24741638       0.24970431       0.59334260
O        7.55770000       5.68488000       3.55840000       0.95349587       1.91835975      -0.21509276
O        4.18405000       5.82595000       0.83244000      -0.35802757       1.29044486       1.71859424
Zn       2.47404000       2.96597000       1.81790000       1.54979405      -0.39241881      -0.02262317
Zn       9.49029000       2.95238000       3.11161000      -0.72367225      -0.70205631       0.20004327
Zn       7.57015000       5.78948000       1.63485000       1.14412559       1.15203500      -0.72599411
Zn       4.24118000       0.15799000       2.86980000       0.65532471      -0.26499309      -0.32424057
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.29814279 magmom=11.9998459 free_energy=-166.31249699 stress="-0.005773646001263634 -0.003966137520360951 -0.019282832491073137 -0.003966137520360951 -0.006408748777567983 -0.013762999792737957 -0.019282832491073137 -0.013762999792737957 -0.0026808065691629897" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95271000       0.01621000       2.47418000      -1.65331515       0.30374592       0.42352628
Cr       6.08620000       2.93990000       2.09051000       0.30123453       0.20990739      -0.86407659
Cr      10.23645000       1.37706000       0.21672000      -0.61755133       0.79669256      -2.25764493
Cr      10.21601000       4.13871000       0.22615000      -1.17390913       0.63185033      -1.82172566
Cr       6.56825000       4.47342000       4.40312000       2.22828901      -0.13721790       2.23440832
Cr       6.79201000       1.34611000       4.60413000       1.36199969       1.14922005      -0.37979725
O        1.67540000       1.31987000       1.21993000      -0.49979714      -0.09749494       0.19915668
O       10.50372000       4.54214000       3.81040000      -0.37679675      -0.51534597      -1.42992159
O       10.36823000       1.26498000       3.60003000       1.13419432       0.80137195       0.12946680
O        1.49371000       4.61591000       1.17671000       1.32081276      -1.32238942       0.61281632
O        6.58892000       4.29034000       0.93076000      -0.73895442       0.13500032       1.03395694
O        5.51334000       1.53855000       3.22286000      -0.73123628       0.02892005       0.73548372
O        5.20724000       4.14468000       3.45520000      -1.29034890       0.63864991      -1.21148973
O        6.82241000       1.62811000       1.02884000      -1.37993656      -0.37672013      -0.61228069
O        9.45298000       5.84210000       1.19948000       2.10145337      -0.81675896       0.94285552
O        2.49169000       5.66587000       3.50405000       0.50751177       0.83707720       1.54018824
O        4.46695000       2.89126000       0.93568000      -1.36488045       0.60380409       1.43694374
O        7.49031000       3.08633000       3.45768000       0.23360182      -0.91525923      -0.51925859
O        2.52852000       2.82515000       3.68659000      -0.37962343      -0.38023196       1.38288997
O        9.35194000       2.84314000       1.22961000       1.34537235      -0.06332345      -0.78605884
O        7.57076000       5.78263000       3.57516000      -0.55192155      -0.46388114      -0.04698700
O        4.17300000       5.78772000       1.00217000       0.85010219      -0.05187341      -1.98949148
Zn       2.49933000       2.98142000       1.74886000       0.76365410       0.21557942      -0.14029052
Zn       9.40142000       3.01403000       3.20671000       0.41384939      -0.31134328       0.51763269
Zn       7.65671000       5.79826000       1.52215000      -1.52148658      -0.05678377       0.26304233
Zn       4.22855000       0.26161000       2.86414000      -0.28231762      -0.84319564       0.60665532
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.2945279 magmom=11.9999639 free_energy=-165.30078594 stress="-0.037929952166981466 -0.009773552426561536 0.0015103113655420529 -0.009773552426561536 -0.03234500091140014 0.0002073193589818734 0.0015103113655420529 0.0002073193589818734 -0.022972729243559812" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.98025000       0.14313000       2.54528000       2.45360592      -3.00138729      -0.18396134
Cr       6.19935000       2.83024000       2.09083000      -2.65458059       1.24022102      -0.39162650
Cr       0.13747000       1.39174000       0.16744000       0.11580927      -1.18507344       0.11758896
Cr      10.12057000       4.15405000       0.20611000       2.90819422       0.89990145      -0.24845477
Cr       6.61315000       4.42974000       4.41418000       0.66973204      -0.32772988       0.07482218
Cr       5.00937000       1.38627000       0.02132000       0.55744979       0.72942739      -1.83522869
O        1.69011000       1.17466000       1.27001000      -0.10011352       0.89327020      -0.62584604
O       10.51282000       4.52641000       3.71524000      -1.58368143       0.26016563      -0.35866616
O       10.47646000       1.52131000       3.45242000      -0.44401920      -0.33128531       2.12541311
O        1.47027000       4.49236000       1.26600000       0.33957032      -0.30851100      -0.25216763
O        6.48762000       4.22254000       0.98940000       0.89822836       1.08950585       0.03470907
O        5.57707000       1.50647000       3.16666000      -0.89073524      -0.19978090       1.15779383
O        5.19837000       4.09724000       3.35086000       0.57520762       0.77727386       0.09499536
O        6.71590000       1.54960000       0.84721000       0.34930101      -0.18302779      -0.03925940
O        9.61858000       5.66354000       1.36439000      -2.76413954       1.15142561      -1.46566255
O        2.46031000       5.58295000       3.61384000       0.58656829       2.03052439      -0.04687108
O        4.26953000       2.89494000       1.04314000       2.21593728      -0.15466262      -0.44575622
O        7.45818000       2.92530000       3.48065000       0.84414478       0.09360721      -0.26571879
O        2.45578000       2.61164000       3.66875000       0.76854398       1.80707122       0.32257080
O        9.57690000       2.88655000       1.26445000      -1.11252560      -1.49564242       0.23177212
O        7.48634000       0.03563000       3.62424000       0.89576232      -1.80216142      -1.69981471
O        4.35511000       5.82193000       0.82671000      -1.96964066       0.45257412       2.69163371
Zn       2.56101000       3.00131000       1.67255000      -1.21695007      -0.22828673       0.73346130
Zn       9.32686000       3.05895000       3.33965000       0.43455548       0.12556415      -0.37076830
Zn       7.69074000       5.81210000       1.39709000      -0.86039815      -0.48825575       0.59678287
Zn       4.20176000       0.32144000       2.88435000      -1.01582668      -1.84472755       0.04825890
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.54439091 magmom=11.9999826 free_energy=-165.54487725 stress="-0.06693365272453737 -0.013578380452922409 -0.020353101622290256 -0.013578380452922409 -0.014132890354306685 -0.008005305010377543 -0.020353101622290256 -0.008005305010377543 -0.005180357622404773" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95472000       0.17457000       2.62727000      -0.36594211      -1.47581170      -1.85426005
Cr       6.18461000       2.77041000       2.05784000      -1.95475536       1.45667232       0.72186832
Cr       0.20099000       1.37035000       0.10748000      -1.45102149       1.81788093       2.75536527
Cr      10.18286000       4.14654000       0.17455000      -0.63900613       0.01154836       0.86454563
Cr       6.69110000       4.42284000       4.45122000      -0.08734048       0.07823562      -0.26296655
Cr       6.76602000       1.44812000       4.63095000       0.02377637      -3.64583158      -1.03032967
O        1.64417000       1.18442000       1.23272000       0.24812117       0.35456580       0.35996022
O       10.40093000       4.58705000       3.60881000       0.82828357      -0.03827432       1.24883729
O       10.53082000       1.61011000       3.60315000      -0.09041321      -1.13675236       0.37014647
O        1.39842000       4.32209000       1.25180000       1.03505750       1.93231929       0.38382454
O        6.50224000       4.29286000       1.06179000       0.43018610      -0.65007988      -0.69863738
O        5.49804000       1.49664000       3.36858000      -1.13438753       0.72978144      -1.49747711
O        5.31631000       4.22914000       3.30740000      -0.24714470      -0.34569380       0.65732943
O        6.66065000       1.50135000       0.71253000       1.23581828       0.33622889       1.28388544
O        9.49052000       5.63466000       1.34374000       1.16276727       1.30404706      -0.57722449
O        2.47278000       0.01275000       3.69648000      -0.37612137      -1.72799130      -1.10234866
O        4.47950000       2.84810000       1.09394000      -1.23681373       0.42990941       0.06891410
O        7.49733000       2.78001000       3.39457000      -0.04352257       0.95072435       0.27021148
O        2.55391000       2.80590000       3.74397000       0.98321606       0.42827350      -1.14616272
O        9.61578000       2.72973000       1.26487000      -0.74081039       0.25768229      -1.30323101
O        7.47832000       5.67086000       3.47745000       0.66291654       1.07510834       0.04834870
O        4.30970000       5.83060000       0.92655000      -0.49353463       0.88429253       0.46023966
Zn       2.57949000       2.99648000       1.63068000       0.74444845      -1.27431128       0.90547687
Zn       9.28122000       3.10679000       3.46624000       1.08995767      -0.28783101      -0.86389999
Zn       7.66293000       5.79958000       1.29187000      -0.98837647      -0.10036529       0.83686634
Zn       4.12328000       0.28715000       2.91263000       1.40464118      -1.36432758      -0.89928216
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.28912363 magmom=12.0000353 free_energy=-165.30528061 stress="-0.0448435834958852 -0.013400855618077436 -0.038113295461463775 -0.013400855618077436 -0.015838738663736716 -0.002989735094004937 -0.038113295461463775 -0.002989735094004937 -0.0032715040476516233" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94024000       0.14656000       2.61990000       0.23843841      -0.93910551      -1.70785592
Cr       6.06863000       2.76907000       2.07009000       0.11550266       0.63430211       1.05039649
Cr       0.19506000       1.44432000       0.19008000       0.26250811      -0.77605642      -0.73138047
Cr       0.09709000       4.08654000       0.19368000      -0.07304040       3.00715862      -0.91256683
Cr       6.76714000       4.48479000       4.47664000      -0.47638497      -1.26382226       0.85416313
Cr       6.74593000       1.35081000       4.50560000       1.17268530      -0.07563589       0.26843991
O        1.65873000       1.30312000       1.26273000      -0.34660737      -0.27857441       0.33818405
O       10.48106000       4.64687000       3.77886000      -0.50830358      -1.54707165      -0.00469665
O       10.52279000       1.43809000       3.79200000      -0.84468238       0.92253989      -1.68250650
O        1.44879000       4.49798000       1.25866000       0.52307837       0.08479557       0.85950484
O        6.56067000       4.21868000       0.93098000       0.19999874      -0.38822807       0.23429031
O        5.26031000       1.62011000       3.40239000       0.01825509      -0.04523284      -1.02365864
O        5.43462000       4.30622000       3.43953000      -2.16318437      -0.34789340      -1.13179741
O        6.77334000       1.57061000       0.83543000      -1.35372817       0.19313924       0.21249434
O        9.52770000       0.00540000       1.17467000       0.25109028      -0.14510419       1.37859111
O        2.39197000       0.03966000       3.57515000       0.34940017      -0.02040583       1.15859449
O        4.54223000       2.83252000       1.03219000      -2.49174748       0.38114087      -0.60555728
O        7.45729000       2.80814000       3.34161000       1.02384210       0.22006226       0.68666218
O        2.80983000       3.17353000       3.63525000      -1.01317444      -1.83425821       0.40173517
O        9.45258000       2.70314000       1.07427000      -0.01784759       1.42414904       0.86461447
O        7.59731000       5.54968000       3.37625000       0.46656591       2.28733772       0.25918847
O        4.20548000       0.01092000       1.02365000       1.25282647      -0.61746697      -1.91774233
Zn       2.60865000       2.92833000       1.63608000       0.66302014       0.61108443       0.39912617
Zn       9.29857000       3.14042000       3.56620000       0.58838957      -0.64946219      -0.02422228
Zn       7.58244000       5.77439000       1.21772000       0.73171438      -0.15269807       0.86463559
Zn       4.09379000       0.17098000       2.91396000       1.43138503      -0.68469384      -0.08863640
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.68412205 magmom=12.0000897 free_energy=-164.6989966 stress="-0.01739231941612414 -0.011294860039191007 -0.009497855294132128 -0.011294860039191007 -0.0245932654792612 0.009380437427988214 -0.009497855294132128 0.009380437427988214 -0.002713420058413575" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.93211000       0.08890000       2.52561000       2.04799965      -0.07111968       2.26604892
Cr       5.95402000       2.81695000       2.14615000      -1.36213949       1.15111726       0.13889064
Cr       0.18576000       1.56913000       0.24624000      -2.16512005      -0.57851797      -2.95857438
Cr       0.18531000       4.10584000       0.16422000      -0.22770309       3.39822417      -0.53127155
Cr       6.81387000       4.53442000       4.51017000      -0.81963698      -4.13615402      -1.26727176
Cr       6.77127000       1.25066000       4.39960000       0.76462533       4.41476132      -0.73426306
O        1.59988000       1.40551000       1.33624000       0.67335208      -0.45695479       0.64600659
O       10.55641000       4.49615000       3.95627000      -0.63723193       1.25512184      -1.40666847
O       10.41327000       1.40960000       3.69320000       0.31245670       0.17547089      -0.03842231
O        1.50932000       4.63085000       1.32990000       0.28255539      -1.74115997       0.13760298
O        6.59177000       4.07179000       0.80737000       0.45691546       1.57451734       0.66877114
O        5.14523000       1.66202000       3.30949000       0.40405462      -1.44656851       0.11378876
O        5.26532000       4.31626000       3.40346000       0.82584176       0.15109381      -1.42618085
O        6.61947000       1.62578000       0.95943000      -0.17637387      -1.79932601      -0.43765930
O        9.68098000       0.14158000       1.23886000      -3.03642431      -0.81506999      -0.37600901
O        2.35945000       5.81916000       3.60956000       1.16825556       0.75014443       0.88758941
O        4.30772000       2.85774000       0.84163000       1.53463441       0.14477985       0.84284625
O        7.44070000       2.85671000       3.40327000       0.06862543       0.12353432      -0.60131102
O        2.82923000       3.23283000       3.65072000      -0.49012899      -1.73481906       0.71710386
O        9.29217000       2.94543000       1.07106000       1.41257871      -0.19366078       0.59296700
O        7.72196000       5.78344000       3.42559000      -0.36826377       0.14528040      -0.53203914
O        4.31672000       5.79190000       0.78532000      -1.27717392       0.03487835       2.65477302
Zn       2.65495000       2.89235000       1.66551000      -0.27137403       1.26913503       0.39000366
Zn       9.35495000       3.12603000       3.65348000      -0.61616640      -1.50868150      -0.15093853
Zn       7.52519000       5.75003000       1.18573000       0.96042450       0.28993583       0.55585693
Zn       4.14215000       0.02569000       2.90761000       0.53541723      -0.39596257      -0.15163976
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.57288739 magmom=12.0001133 free_energy=-166.57980969 stress="-0.01551757628168731 -0.010543991636555531 -0.010410324338443874 -0.010543991636555531 -0.028766784911008484 0.00438047376230944 -0.010410324338443874 0.00438047376230944 -0.002854333205609088" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.98911000       0.04405000       2.53582000       0.28590545       0.51029460       0.38939925
Cr       5.80704000       2.90964000       2.21430000       0.94938443      -1.72397910      -2.73115160
Cr       0.09683000       1.69279000       0.19688000      -1.57020743      -3.75543800       1.19023659
Cr       0.24929000       4.25238000       0.13895000      -1.67796454       2.98414076      -1.20650990
Cr       6.79271000       4.42682000       4.43829000       0.46309660       1.01155190       1.48274686
Cr       6.81857000       1.33587000       4.30865000      -1.43131746       0.64043286       2.05707687
O        1.49547000       1.42738000       1.35823000       0.37678943      -0.24340002      -0.52689294
O       10.58655000       4.59199000       3.83835000      -0.80337328      -0.71707328      -0.52379763
O       10.43658000       1.43995000       3.59283000       0.54004579       0.28856910       0.98188338
O        1.50369000       4.47625000       1.36083000       1.17588166       0.56508857       1.18073913
O        6.62495000       4.15082000       0.82185000      -0.55441694      -0.97214574      -0.15759867
O        5.23630000       1.48101000       3.28149000       0.16886702       0.66362172       0.39637253
O        5.34620000       4.31006000       3.20390000      -0.29066474       0.09608587       0.53993420
O        6.37109000       1.42946000       0.96531000       0.90782856       1.13088974       0.57607030
O        9.40693000       0.11589000       1.34215000       1.84143425      -0.11720456      -0.41489520
O        2.49688000       0.07345000       3.77651000       0.12500913      -0.04333507      -1.14562796
O        4.39574000       2.90692000       0.82382000      -1.20483893       0.09271533       1.33235041
O        7.38196000       2.89325000       3.36180000       1.24079624       0.46578702      -1.04129545
O        2.72676000       2.91545000       3.72810000      -0.07053421       1.23464961       0.05686911
O        9.44494000       3.02477000       1.16635000       0.33495556      -0.89252961      -0.44505720
O        7.67558000       0.12095000       3.46006000      -0.08226628      -2.12030074      -1.08338176
O        4.28276000       5.79329000       0.85385000       0.09230287      -0.84731646      -0.77127354
Zn       2.68530000       2.92450000       1.71265000      -0.21174660      -0.10807281       0.16066101
Zn       9.38429000       3.04461000       3.72095000      -0.35158606       0.08862326      -0.25071253
Zn       7.53200000       5.74634000       1.18382000       0.58939312       0.74951826       0.63906736
Zn       4.20431000       5.74025000       2.89350000      -0.84277365       1.01882680      -0.68521260
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.43249876 magmom=11.9996594 free_energy=-166.44872989 stress="-0.049547481900192765 -0.0033709046929565585 -0.030190939851467345 -0.0033709046929565585 -0.0149669993923806 0.007756751639400779 -0.030190939851467345 0.007756751639400779 -0.01281436647087542" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.04741000       0.04700000       2.55244000       0.92058545       0.67019072      -1.29755091
Cr       5.75731000       2.88618000       2.13237000       2.95967218      -0.87087632       0.71064067
Cr      10.13959000       1.71766000       0.20893000       2.35490491      -1.76047483       0.54060358
Cr       0.21340000       4.42554000       0.12664000      -0.41208186       0.05563305       0.72392828
Cr       6.77657000       4.40076000       4.42169000       0.31206698       1.33067177       1.07377480
Cr       6.82468000       1.37880000       4.32517000      -0.59656069      -1.24219564       0.11259997
O        1.43776000       1.41626000       1.26230000       1.05710245      -0.49125115       0.86890070
O       10.54990000       4.58456000       3.67165000      -0.73188398      -1.06711701       1.16340614
O       10.57731000       1.50099000       3.71276000      -1.70684045      -0.78727666      -0.39152809
O        1.55508000       4.44863000       1.41683000       0.28511998       1.09103809      -0.17178419
O        6.58003000       4.08724000       0.80017000       0.66461346       0.43069253      -0.50284294
O        5.35703000       1.44284000       3.34770000      -1.94106657       0.74543611      -0.71394142
O        5.42147000       4.32465000       3.18320000      -0.95371234      -0.73623982       0.00257066
O        6.28724000       1.46637000       0.99179000       2.06285231      -0.20404032       0.37840855
O        9.51102000       0.08102000       1.34482000      -0.13502943      -0.21694096      -0.79993196
O        2.55794000       0.10111000       3.76389000      -0.30803895      -0.34694060      -1.23114913
O        4.34720000       2.98507000       0.96487000      -1.01847953      -0.61280141      -1.41184670
O        7.45544000       2.91758000       3.23659000       0.24064100      -0.38454238       0.49041222
O        2.68551000       2.77227000       3.71444000      -0.12655580       2.02839402       0.73574193
O        9.58803000       3.00495000       1.22145000      -0.95411976       0.73308517      -0.08075047
O        7.55279000       0.00099000       3.38310000       0.35340486       0.06258880      -0.02073802
O        4.22105000       5.74115000       0.80263000       0.58897204      -0.22563716      -0.28253401
Zn       2.69018000       2.94481000       1.76506000      -1.59836870      -0.67209243       0.34782747
Zn       9.38731000       2.97295000       3.76727000      -0.69440657       0.92931378      -0.59075436
Zn       7.56070000       5.77102000       1.21181000       0.01750521      -0.05277987       0.88575561
Zn       4.22500000       5.67968000       2.84767000      -0.64029620       1.59416251      -0.53921842
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.63886136 magmom=11.9999066 free_energy=-166.65318185 stress="-0.024877769455965343 2.3854199033884692e-05 -0.007675113305460612 2.3854199033884692e-05 -0.030846834324247306 0.006405050564822223 -0.007675113305460612 0.006405050564822223 -0.00726578119969531" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.99467000       0.06228000       2.49392000      -2.07706927      -0.06202465       0.33046551
Cr       5.87248000       2.79006000       2.04528000       0.50829658       1.03079455       1.78975274
Cr      10.16389000       1.73796000       0.29058000       0.70471147       0.09198290      -0.31438088
Cr       0.15199000       4.56237000       0.12931000      -0.61751138      -3.90214468      -0.92035225
Cr       6.77326000       4.46191000       4.44449000      -0.04298226      -3.49725668      -0.70609352
Cr       6.79446000       1.33014000       4.36490000      -0.42960851       1.35690160      -0.78225904
O        1.54479000       1.34235000       1.26225000       0.85977813       1.20157940       0.36938640
O       10.47363000       4.44624000       3.75139000       1.37575545       2.01612725      -0.26304904
O       10.48697000       1.37114000       3.84646000       0.03870334      -0.53999782      -0.95734158
O        1.57146000       4.65292000       1.34693000       1.18476393      -1.60548646      -0.12027837
O        6.61330000       4.05732000       0.68089000      -0.07294519       0.91889432       0.87253419
O        5.21951000       1.59024000       3.32367000      -0.25977007      -1.08661714      -0.77350982
O        5.35354000       4.19877000       3.27473000      -0.46537312      -0.02063397      -1.41502050
O        6.56395000       1.48341000       0.95137000      -0.73021408      -0.19047586      -0.87491541
O        9.69900000       0.04332000       1.20533000      -2.99296573       1.29599689       1.47562529
O        2.50722000       0.01440000       3.52911000       1.31044947       0.81467927       0.91674895
O        4.24162000       2.95850000       0.89486000       1.33906239      -0.84705312       0.25892835
O        7.52072000       2.80386000       3.21112000      -1.19337825      -0.08786763       0.40722317
O        2.60360000       3.03096000       3.86243000       0.03310556       0.50680044      -0.48017276
O        9.52264000       3.04957000       1.25282000       0.20782577       0.20925705      -0.10914903
O        7.45534000       5.70954000       3.34587000       0.89324244       1.70303317      -0.74851687
O        4.24812000       5.71396000       0.68827000      -0.54953026       1.23071215       2.17510027
Zn       2.59600000       2.92743000       1.84935000      -0.59021805       0.18602915       0.25503422
Zn       9.34957000       2.93849000       3.78991000      -0.06113703      -0.16122878      -0.56426456
Zn       7.58969000       5.79328000       1.29071000       0.81412801      -1.03795781       0.27953054
Zn       4.22075000       5.70151000       2.75644000       0.81288065       0.47595645      -0.10102600
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.20846662 magmom=11.999983 free_energy=-165.21152848 stress="-0.013585667077785387 -7.64001286817429e-05 -0.01684111589802572 -7.64001286817429e-05 -0.026246378697626298 0.005108193668381858 -0.01684111589802572 0.005108193668381858 -0.01876642584198168" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.02369000       0.05571000       2.44446000      -0.98084937       0.29711994       0.20136666
Cr       6.02479000       2.73060000       2.03400000      -2.57776560       0.12082638      -1.58045467
Cr      10.24753000       1.81036000       0.38661000      -0.62326728      -2.08083905      -1.93495748
Cr       0.06918000       4.56594000       0.10480000       1.16752332       0.95788784       1.82343206
Cr       6.75439000       4.39910000       4.40445000      -0.89371525      -0.88902316      -1.08525099
Cr       6.72124000       1.31910000       4.38049000      -0.46652541      -0.10601498       0.53221415
O        1.71831000       1.43266000       1.27545000      -1.66072106      -1.06716184      -0.54310471
O       10.56893000       4.59586000       3.81143000      -2.51672962      -0.81383532      -2.21146341
O       10.44309000       1.17123000       3.84229000       1.38206076       2.29784003      -1.11083478
O        1.64820000       4.64215000       1.19252000      -0.18342645      -0.27814801       1.49807056
O        6.61519000       4.18915000       0.68599000       0.36204261      -0.30451323       1.06886920
O        5.07821000       1.56247000       3.16347000       1.85306716      -0.46531676       0.36524312
O        5.28382000       4.02301000       3.19284000       0.42627209       1.85277272       0.00623593
O        6.71191000       1.49437000       0.68936000      -1.24527354       0.43157175       0.91138497
O        9.50285000       0.21730000       1.27375000       2.27648095      -0.50104792       0.74897125
O        2.58443000       5.84500000       3.45602000      -0.26548098       0.53772040       1.58884635
O        4.45112000       2.78387000       0.82265000      -1.06847341       0.93957156       1.06166721
O        7.36219000       2.62942000       3.28214000       2.44402589       1.83370399      -0.21660167
O        2.56046000       3.23082000       3.92150000       1.04592717      -2.57764904      -1.71437192
O        9.46047000       3.07399000       1.24637000      -0.17678372       0.89031068       0.84699655
O        7.44955000       5.78400000       3.32434000      -0.39062411      -0.66339520       0.48148129
O        4.26495000       0.03304000       0.81220000       0.21380237      -1.19599860      -1.58755864
Zn       2.44298000       2.92334000       1.96777000       1.53846500       2.02548624       0.25593717
Zn       9.30092000       2.90031000       3.79227000       0.74453472      -0.19483914       0.03407658
Zn       7.65590000       5.76661000       1.39835000      -0.93877213      -0.17358541      -0.63431852
Zn       4.26543000       5.76210000       2.64537000       0.53420587      -0.87344387       1.19412374
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.55922196 magmom=12.0000889 free_energy=-165.56042165 stress="-0.02733113132566814 0.00106651738504759 -0.026965252244429704 0.00106651738504759 -0.013800033543717529 0.006856762829627729 -0.026965252244429704 0.006856762829627729 -0.032232580440609566" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.97346000       0.07345000       2.41055000       1.98501704      -0.26256105       3.53661400
Cr       6.05411000       2.69671000       1.97410000      -0.14226463       2.29691915      -0.62243605
Cr      10.26257000       1.81064000       0.40187000      -1.64751554       0.04114812      -2.66856103
Cr       0.06123000       4.57255000       0.13376000       0.53485441      -1.25163123      -0.55704702
Cr       6.67761000       4.31054000       4.32878000       1.29642537      -0.84691470      -0.37988437
Cr       6.61854000       1.30039000       4.38666000       1.81322636       0.58181976       0.48003349
O        1.62832000       1.41103000       1.16981000       1.71524670      -0.09452161       0.98604827
O       10.43342000       4.60625000       3.60413000       0.64576413      -0.40755501       0.79395377
O       10.73776000       1.42047000       3.66567000      -0.62424897       0.86320782       0.20903165
O        1.61770000       4.53134000       1.23526000      -0.77365716       1.16569141       0.02293381
O        6.59576000       4.26278000       0.82062000      -0.09384598      -0.57209920      -0.09549358
O        5.35033000       1.44118000       3.10061000      -0.78664707       0.43645701      -0.10424392
O        5.35972000       4.17822000       3.09232000      -0.49486964      -0.33586501       0.39549562
O        6.57838000       1.61976000       0.58284000       1.35959905      -1.59514851       0.71235441
O        9.60273000       0.35002000       1.48744000      -2.25016275      -1.21430480      -1.88250629
O        2.58829000       0.05077000       3.68452000       0.38460208      -0.12747521      -0.86292651
O        4.51435000       2.77422000       0.92590000      -2.85182167       1.03370626      -0.21740043
O        7.45499000       2.77861000       3.27059000      -0.31896421       0.08461428      -0.13284587
O        2.66506000       3.03636000       3.80321000      -0.03941016       1.11772474       2.78217027
O        9.44649000       3.14965000       1.32547000       0.67580440       0.15749768      -1.14286363
O        7.39638000       5.76881000       3.41357000       1.11136934      -0.88335156      -0.92437563
O        4.30265000       5.73713000       0.66151000      -1.55478836       0.50568456       1.89142466
Zn       2.35272000       2.99975000       2.07128000       0.45169326      -0.43591377      -2.19918573
Zn       9.29592000       2.85033000       3.79417000       1.27459198       0.44025964      -0.36631043
Zn       7.68661000       5.71957000       1.47808000      -0.41281691       0.10927729      -0.41890509
Zn       4.34452000       5.77547000       2.59136000      -1.25718106      -0.80666606       0.76492563
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.35769039 magmom=12.0000369 free_energy=-165.36485062 stress="-0.006602745341969729 0.005847300483839392 -0.01155217241951656 0.005847300483839392 -0.0196410205413478 -0.009691158876258646 -0.01155217241951656 -0.009691158876258646 -0.03480042151168057" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.98063000       0.06021000       2.51256000      -0.23817567       2.28843653       0.26855806
Cr       6.04248000       2.79981000       1.87552000      -0.99393264       0.19783246       0.93939687
Cr      10.20777000       1.83237000       0.32438000       2.35556415      -3.59759930       0.95115470
Cr       0.10983000       4.50943000       0.13789000      -0.29881006       1.22007348      -0.05472913
Cr       6.65234000       4.22655000       4.26726000       0.40008946       1.79589386       2.12074849
Cr       6.61562000       1.28783000       4.42248000       1.10911487      -1.15715634       1.24310210
O        1.68144000       1.39055000       1.16950000      -0.47533626      -0.04826063       0.81559545
O       10.46681000       4.54871000       3.55302000       0.33901942       0.37965701       1.82528479
O       10.95097000       1.81420000       3.51368000      -1.95077458      -1.38395754      -1.29364522
O        1.48616000       4.63277000       1.34859000       1.05622645      -0.21309497      -0.18085911
O        6.54895000       4.19045000       0.86977000       0.49018070       0.54318823      -1.24636991
O        5.51041000       1.42321000       3.03117000      -1.48846112       0.12475689      -0.44997705
O        5.38193000       4.23912000       3.07480000      -1.12488946      -1.41272068      -0.23834752
O        6.63574000       1.49112000       0.66381000      -0.14907323      -0.14170359      -0.34955718
O        9.49952000       0.29248000       1.40688000       0.59021142      -0.54698378      -0.87051924
O        2.57846000       0.10256000       3.70447000       0.27024010      -0.60254662      -1.06732099
O        4.20690000       2.88987000       0.98050000       1.27183378      -0.69352846      -0.94171298
O        7.49905000       2.97221000       3.17242000       0.43249541      -1.83701305       0.18174334
O        2.77785000       3.07207000       4.07403000       1.02754390       1.62249547      -2.38351954
O        9.52918000       3.10141000       1.23850000      -1.28893287       1.23066587       0.91227878
O        7.50398000       5.67821000       3.47091000       0.19282300       0.36101740       0.07265163
O        4.12263000       5.59102000       0.67800000       0.06127350       1.97601507       0.11768653
Zn       2.29486000       3.06211000       2.08690000       0.94850955      -1.17253876      -0.16749889
Zn       9.35378000       2.82357000       3.78558000      -0.27756070       0.44748739      -0.42820243
Zn       7.67777000       5.67610000       1.52309000      -0.81672643       0.09380482      -0.32590195
Zn       4.35793000       5.74489000       2.58928000      -1.44245270       0.52577925       0.54996041
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.17589271 magmom=12.0000728 free_energy=-165.17733519 stress="0.01192803217316801 0.005853039120816511 -0.010056442417662322 0.005853039120816511 -0.0023297489437439185 -0.013243799157052337 -0.010056442417662322 -0.013243799157052337 -0.014208677891350741" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.15153000       0.12914000       2.64839000      -1.77131646       0.10098436      -2.36955749
Cr       5.96851000       2.89991000       1.83676000       0.10946809      -2.11535098       1.89156648
Cr      10.25904000       1.75512000       0.29748000       1.29207736       0.18080722      -0.29317944
Cr       0.16148000       4.48297000       0.10787000       1.26085335       0.69921576       1.74163925
Cr       6.65021000       4.23282000       4.31189000      -0.49542727       0.32647202      -0.56949944
Cr       6.68784000       1.21940000       4.50797000       0.11234190       0.81938256      -2.05038689
O        1.60668000       1.40825000       1.24793000       0.18599395       0.23333257      -0.73649998
O       10.61510000       4.59772000       3.85343000      -2.34559467       0.23540040      -1.73883149
O       10.92332000       1.89148000       3.30864000       0.32057003      -0.84499789       1.64773873
O        1.46823000       4.74883000       1.41548000       0.93564026      -0.70689541       0.56631905
O        6.60224000       4.17156000       0.65470000      -0.01329436      -0.57368901       0.85980259
O        5.40182000       1.45074000       2.94701000       0.63902862      -0.28289053       0.89010626
O        5.26401000       4.05271000       3.08212000       0.04008690       1.70563002       0.01370709
O        6.66807000       1.37428000       0.69752000      -1.11266915       1.30224929      -0.38942224
O        9.49558000       0.17494000       1.10992000       0.11880151       0.44004241       1.54903682
O        2.59416000       0.06179000       3.53556000       0.64471088       0.66140103       1.12378048
O        4.14526000       2.88072000       0.84537000       1.52976584      -0.25896061       0.03705207
O        7.48678000       2.89828000       3.11777000      -0.12058158      -0.37234510       1.06434528
O        3.02720000       3.33076000       3.98907000      -1.21882801      -1.86147260      -0.77130902
O        9.45284000       3.07973000       1.22253000       0.63351853      -0.39875265      -0.85767678
O        7.60203000       5.65949000       3.56976000      -0.75352161       0.09691330      -1.49543853
O        4.00643000       5.76750000       0.66928000       0.59886836      -0.58240435       0.06745881
Zn       2.28690000       3.06820000       2.08163000       0.82166176      -0.23356299      -0.28619083
Zn       9.39445000       2.83059000       3.76920000      -1.23997488       0.94323774      -0.13114078
Zn       7.61988000       5.64145000       1.54644000       0.13980061       0.38326531      -0.13880789
Zn       4.30167000       5.73485000       2.61954000      -0.31197998       0.10298816       0.37538790
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.27224176 magmom=11.9997391 free_energy=-165.27721651 stress="-0.024759490373909218 0.008049776617986212 -0.02430563702181317 0.008049776617986212 -0.018854819554735572 -0.023886928995937078 -0.02430563702181317 -0.023886928995937078 -0.04122493997385884" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.08612000       0.21279000       2.65776000      -0.51726727      -2.16654894      -1.33315190
Cr       5.86552000       2.85352000       1.91922000       1.64663669      -1.13800388       1.79422327
Cr       0.20227000       1.70212000       0.24942000      -0.13774230       0.01043856      -1.12437776
Cr       0.29688000       4.44384000       0.12809000      -1.59401947       1.51110526      -0.38179048
Cr       6.63093000       4.27567000       4.35587000       0.69840276      -0.48092909      -1.40422232
Cr       6.77618000       1.19731000       4.44304000      -1.39135711       1.60405166      -1.78199166
O        1.58935000       1.47685000       1.23087000       2.36777566      -0.30775457       0.93203654
O       10.52553000       4.72690000       3.96261000       0.41983041       0.27694028      -1.59933128
O       10.94909000       1.83173000       3.45592000      -1.73610732       0.33216735      -0.09968625
O        1.49185000       4.71211000       1.49053000       0.58347839      -0.53779874       0.02046894
O        6.65644000       4.07777000       0.53724000      -0.71741588       0.40380986       1.99896324
O        5.42375000       1.43211000       3.11729000      -0.98119430       0.04249464      -1.19245827
O        5.23695000       4.13234000       3.08312000       0.38017568       1.10987683      -0.04276865
O        6.50306000       1.51079000       0.67407000       2.28192099      -0.94338375       0.93010104
O        9.62022000       0.18288000       1.10327000      -0.90632614       0.02659692       2.24538698
O        2.60903000       0.11319000       3.57569000      -0.36443918       0.53281925       0.92098487
O        4.40231000       2.77273000       0.73242000      -2.27779912       0.76486874       1.39102005
O        7.38572000       2.75669000       3.22948000       0.72488127       0.62775320      -0.40935959
O        3.01532000       3.32419000       3.74203000      -0.62272104      -1.13033031       1.48681961
O        9.48547000       2.98020000       1.08061000       0.50945701       0.71269725       0.38434552
O        7.50717000       5.71320000       3.41452000       0.35454203      -1.32210226      -0.28054852
O        4.03762000       5.80756000       0.63484000       0.37079048      -1.16537112       1.07070182
Zn       2.33115000       3.04839000       2.05344000       0.31654694      -0.32894982      -1.16761527
Zn       9.36310000       2.88831000       3.75136000      -0.38817004       0.81273547      -0.04087013
Zn       7.53988000       5.62668000       1.55600000       0.59018173       0.17814704      -1.91089011
Zn       4.23761000       5.73821000       2.67114000       0.38993915       0.57467016      -0.40598971
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.39677894 magmom=11.9999825 free_energy=-165.406888 stress="-0.018591673766358334 -0.011467747963283726 -0.02113758037680636 -0.011467747963283726 -0.0373914789682094 -0.0018740825206279281 -0.02113758037680636 -0.0018740825206279281 -0.04322986438000582" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99466000       0.19036000       2.59040000       2.43647133       2.18455322       1.18910496
Cr       5.82111000       2.73645000       2.08679000       0.93169150       0.92089601      -1.80361422
Cr       0.31538000       1.68233000       0.17289000      -0.35123282      -0.17465347       1.97013227
Cr       0.39708000       4.42171000       0.14195000      -3.50293093       2.04735408       0.10345532
Cr       6.64584000       4.32103000       4.35552000       0.99925645      -1.37767408       2.01109163
Cr       6.81418000       1.23167000       4.25040000      -0.08834941       0.30992092       3.13097265
O        1.89120000       1.45092000       1.25167000      -1.98912463      -1.82870662      -0.56572975
O       10.47789000       4.91342000       3.76637000      -0.59237188      -2.54983469       1.73943407
O       10.69515000       1.78120000       3.63819000       0.30366002      -1.42385343      -1.21651388
O        1.50987000       4.59907000       1.49427000       1.18915172       0.35902453       0.25865614
O        6.57663000       4.02212000       0.76607000       0.07551092       0.61910718      -0.83822831
O        5.31650000       1.41520000       3.22954000      -1.33163203       0.03881269      -0.22107018
O        5.36237000       4.33888000       3.06478000      -0.69142518      -1.72783261      -0.37693393
O        6.58950000       1.49424000       0.77045000      -0.23325781      -0.78404766       0.42315610
O        9.62656000       0.28137000       1.48439000      -1.80655342      -0.18549803      -2.48706604
O        2.54978000       0.21176000       3.79326000       1.15714941      -1.38339207      -1.87140250
O        4.39101000       2.73049000       0.85646000      -1.57650330       0.41801751      -0.02316130
O        7.35333000       2.75294000       3.28251000       1.46217272       0.99132186      -0.82292866
O        2.83616000       3.12300000       3.79136000       1.20118222      -0.05135549      -0.20365453
O        9.62399000       3.00288000       0.99949000      -0.00954414       0.99723517       0.97451962
O        7.45385000       5.69761000       3.29642000       0.80219056       0.00931918       1.02507047
O        4.18583000       5.60599000       0.75835000       0.56423571       0.53486658      -0.36024957
Zn       2.41170000       3.01553000       1.96358000       1.32640323       0.33272160      -0.40851329
Zn       9.29694000       3.00258000       3.74010000      -0.16194146       0.71461508       0.47659031
Zn       7.47469000       5.62103000       1.44976000       0.66495605       0.50583602      -1.81985278
Zn       4.18458000       5.77517000       2.71357000      -0.77916486       0.50324652      -0.28326461
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.95399714 magmom=11.9997385 free_energy=-165.97212963 stress="0.0009860834439158982 -0.016018113675373386 -0.006061901998763706 -0.016018113675373386 -0.02336549333200706 0.009051076761286867 -0.006061901998763706 0.009051076761286867 -0.006697739175997843" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97010000       0.22128000       2.56947000       0.75849034      -1.49632238       1.33481739
Cr       5.82828000       2.68678000       2.13020000      -0.00771128       1.06248047      -1.94590337
Cr       0.40193000       1.67033000       0.23165000      -3.17139897      -0.23276549      -0.18789717
Cr       0.33669000       4.45775000       0.17538000      -1.49533030       0.79838240       0.49935270
Cr       6.69320000       4.31961000       4.40824000       0.18352738      -1.27787326       0.73213197
Cr       6.81438000       1.25443000       4.23404000      -0.24914217      -0.23884902       2.61613548
O        1.80820000       1.21927000       1.21087000       0.48354786       0.73579619       0.92578676
O       10.44867000       4.79107000       3.79116000       0.18482643      -1.52899347       0.30563709
O       10.53718000       1.54049000       3.57475000       0.44213901       2.19433300       1.36433602
O        1.62335000       4.63325000       1.45174000       0.17299896      -0.29692442      -0.35517055
O        6.51724000       4.03642000       0.83204000       0.38462682      -0.70255525      -0.85240320
O        5.12550000       1.46185000       3.28702000       1.42849300       0.15406680       0.40695263
O        5.38401000       4.20533000       3.09567000      -0.98633082       0.24988914       0.42013765
O        6.59651000       1.38686000       0.88201000      -1.38878950       1.43574029      -0.26496971
O        9.48454000       0.31972000       1.51346000       0.18396795      -0.51726338      -2.23878333
O        2.57898000       0.09805000       3.72219000      -0.92111292       0.25951350      -0.16149663
O        4.22650000       2.79889000       0.97286000       1.16688487      -0.30821375      -0.81533957
O        7.45600000       2.82536000       3.23256000      -0.63745108      -0.64585031       0.13007565
O        2.84903000       3.00251000       3.83176000       0.00945800       0.89278644      -0.63085848
O        9.68578000       3.15596000       1.08541000      -0.25416805      -1.12908789      -0.01013071
O        7.58249000       5.64222000       3.43270000      -0.05346643       0.58946069      -1.06326559
O        4.38592000       5.60524000       0.80424000      -0.78284076       1.28095697      -0.05531368
Zn       2.53234000       2.99195000       1.86420000       0.28776139      -0.21297896       0.13380775
Zn       9.25013000       3.12278000       3.76035000       1.79841287       0.18001318       0.03397182
Zn       7.45285000       5.63202000       1.27792000       1.67182409      -0.19952931       0.55174526
Zn       4.12443000       5.81734000       2.72777000       0.79078332      -1.04621219      -0.87335617
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.36827428 magmom=11.9998795 free_energy=-166.37234836 stress="-0.018843283385901223 -0.028052173004221137 -0.012443190882441817 -0.028052173004221137 -0.011333403842163968 0.019767720542686378 -0.012443190882441817 0.019767720542686378 -0.007998725511049475" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92464000       0.20264000       2.59413000       1.10665650      -1.58341831       1.46386285
Cr       5.84263000       2.70216000       2.08193000       0.51201898       1.76817870       1.92241000
Cr       0.31716000       1.66186000       0.31448000      -1.42445362       0.57578470      -2.79540515
Cr       0.22817000       4.48736000       0.24027000       0.58123846      -0.64984186      -1.02264408
Cr       6.72256000       4.28294000       4.44968000      -0.67460287       1.28966627      -0.74884195
Cr       6.79424000       1.26298000       4.34839000      -0.09953563       0.20525071      -2.27459432
O        1.75076000       1.22360000       1.32164000       0.01768358       0.97145836      -0.06091803
O       10.55441000       4.52838000       3.84201000      -0.00371393       1.76202912      -1.09262107
O       10.54906000       1.57319000       3.65337000      -0.24270990       0.39484064       0.43683613
O        1.68453000       4.65064000       1.32509000      -0.65088455      -0.43594011       0.30651086
O        6.54773000       3.95660000       0.74201000       0.90394250       1.13205704       0.77068637
O        5.22720000       1.50505000       3.39814000      -0.42661748      -1.16158906      -0.50372400
O        5.29521000       4.09587000       3.26662000      -0.26729556       0.97608421      -0.87305145
O        6.37234000       1.47633000       0.88903000       2.51729923      -1.56495307       0.41519441
O        9.48707000       0.22082000       1.23336000       0.20371264      -0.71338301       0.73913076
O        2.41884000       0.04896000       3.61281000       0.88535655       0.82810652       0.68665304
O        4.35338000       2.82965000       0.92947000      -1.08902804      -0.55127921      -0.25295460
O        7.42347000       2.74365000       3.23493000       0.60765917       0.46317358       0.28101215
O        2.82188000       3.08191000       3.78562000      -0.56974734      -0.19283365       0.62994067
O        9.68303000       3.03155000       1.16247000      -0.31246149      -0.05244172       0.48975282
O        7.64336000       5.67976000       3.44605000      -0.83742278       0.67622917      -0.55904791
O        4.42706000       5.82029000       0.77631000      -1.24633995      -2.82764756       1.25446659
Zn       2.64913000       2.96456000       1.79059000      -0.62083943       0.36352624       0.71442036
Zn       9.28087000       3.22042000       3.78208000      -0.03006418      -1.75958074      -0.98912823
Zn       7.49728000       5.64204000       1.15668000       0.69717280       0.41962933       0.66008374
Zn       4.11595000       5.80790000       2.70316000       0.46297637      -0.33310631       0.40197004
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.24239478 magmom=12.0001834 free_energy=-166.2605734 stress="-0.029442201370062586 -0.00394026029218164 -0.018422446069186832 -0.00394026029218164 -0.02463025953424273 -0.006171922946336879 -0.018422446069186832 -0.006171922946336879 -0.010972422292132852" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90154000       0.12748000       2.64040000       2.11403618       2.56008001      -0.94426907
Cr       5.90073000       2.79831000       2.13626000       0.67560304      -0.28048224      -0.52794692
Cr       0.14944000       1.68340000       0.29264000       0.65505279      -1.15036983      -0.82740734
Cr       0.18214000       4.43671000       0.25438000       0.56844095      -0.57438523      -0.95133701
Cr       6.69912000       4.31028000       4.39406000       0.74953593      -0.18688046      -0.25256281
Cr       6.76416000       1.23104000       4.39577000       0.48402349       0.31063551       0.44703359
O        1.65698000       1.46411000       1.39975000      -1.07077709      -1.26757218      -0.55362027
O       10.69740000       4.58003000       3.68924000      -2.55852090      -1.24850703       0.20636676
O       10.56097000       1.63012000       3.78754000      -1.04146521      -0.98194400      -0.83556607
O        1.58812000       4.60135000       1.23467000       1.42982720       0.27804522       1.78713254
O        6.71757000       4.05897000       0.79185000      -0.84684415      -0.34189063      -0.39173125
O        5.30185000       1.39817000       3.37058000      -1.14050756       0.26264058      -0.62135964
O        5.21604000       4.20933000       3.34984000      -0.03291621      -0.30544446      -0.98576689
O        6.50152000       1.39274000       0.91543000      -0.14988467       0.27591610      -0.02379586
O        9.55230000       0.01121000       1.13357000      -1.14918336       1.17372338       2.26374689
O        2.38135000       0.16126000       3.64679000       1.71987994      -0.23248070       0.13079354
O        4.41990000       2.81517000       0.86186000      -0.80632477       0.07005610       0.86753268
O        7.43804000       2.71228000       3.29594000       0.58950771       0.92082447       0.28893761
O        2.59640000       3.13964000       3.87838000       0.65009396      -0.97009565      -1.17225264
O        9.59240000       2.85465000       1.34928000      -0.48880383       2.15125698      -0.07014634
O        7.51443000       5.76792000       3.41248000       0.41465138      -1.06489694      -0.20175015
O        4.26059000       5.68590000       0.82126000      -0.09930000       0.13607946      -0.14048561
Zn       2.73546000       2.95678000       1.75683000      -0.55575910       0.68197363       0.75493145
Zn       9.32603000       3.23496000       3.76097000      -0.29166375      -1.37131739      -0.44196420
Zn       7.58108000       5.67745000       1.07279000       0.39478326       0.97359084       1.16484979
Zn       4.14494000       5.77177000       2.69646000      -0.21348525       0.18144446       1.03063722
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.55787173 magmom=11.9999622 free_energy=-165.56645454 stress="-0.02638877361029584 -0.0008085560937427455 -0.013082787014788527 -0.0008085560937427455 -0.009281919850118938 -0.007183724066734304 -0.013082787014788527 -0.007183724066734304 0.012412616581603787" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99014000       0.18759000       2.61009000       1.39968969      -0.62079904      -0.38101662
Cr       6.01613000       2.89244000       2.20104000      -1.64150461      -1.67762410      -3.10364732
Cr      10.14737000       1.70512000       0.26695000      -0.71091792      -1.97735577       0.59404206
Cr       0.18256000       4.27940000       0.25249000      -1.02106221       3.18434732       0.56182422
Cr       6.68142000       4.36865000       4.30425000       0.97277906      -1.76007316       2.02953815
Cr       6.75773000       1.17554000       4.43604000      -0.43338124       2.15028596       1.00109166
O        1.35218000       1.54988000       1.36545000       2.35308886      -0.09704817       0.87497275
O       10.52304000       4.58759000       3.59918000       0.83737845       0.44876744       1.74552198
O       10.42719000       1.46941000       3.78609000      -0.69185457       0.19986136       0.17788040
O        1.57068000       4.59733000       1.35921000       0.52703778      -0.38263411       0.10964814
O        6.69926000       4.09627000       0.83758000      -0.50099193       0.26444809      -0.24323360
O        5.26899000       1.43256000       3.19308000       0.74792464       0.69288843       0.79822146
O        5.20522000       4.21899000       3.21193000       0.12078856      -0.83076344      -0.13592189
O        6.57686000       1.44032000       0.96143000      -0.75624784       0.04815384      -0.31307425
O        9.51261000       0.00111000       1.42927000       0.52156379       0.41741618      -1.35714217
O        2.59124000       0.22590000       3.74167000      -1.87252528      -0.69094234      -0.03862583
O        4.42991000       2.80111000       0.94619000       0.14853560      -0.25105768      -0.34724417
O        7.45940000       2.82940000       3.42376000       0.00107656      -0.35469232       0.20147820
O        2.47163000       2.97821000       3.72008000       0.55225338       0.31058655       0.50596944
O        9.39752000       3.02403000       1.47132000       0.99283320      -0.04878542      -2.56510584
O        7.40181000       5.70631000       3.38004000       1.25624071      -0.06482300      -0.91859306
O        4.10406000       5.46246000       0.78467000       0.34849651       1.63466538       0.50058429
Zn       2.78181000       2.97898000       1.76869000      -1.48458020       0.05746047       0.31475583
Zn       9.37040000       3.16034000       3.70487000      -0.60538689      -1.04395114      -0.38434379
Zn       7.70191000       5.76157000       1.03789000      -0.92989099      -0.29668256       0.56660580
Zn       4.16566000       5.73814000       2.74283000      -0.13134312       0.68835125      -0.19418583
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.97565851 magmom=12.0002924 free_energy=-164.98462774 stress="-0.03409516229410705 -0.005556114203910371 -0.007588639249978001 -0.005556114203910371 -0.016197998193883022 -0.0077973971956737725 -0.007588639249978001 -0.0077973971956737725 -0.00499311724197143" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.99463000       0.23226000       2.54721000      -1.00874398      -1.66415528       0.51373385
Cr       6.08888000       2.88159000       2.11015000      -1.95610001      -0.66773481      -1.93583865
Cr       9.99901000       1.72596000       0.26552000       1.21095766      -4.10729487       0.24229258
Cr       0.15098000       4.17355000       0.29651000       0.93243959       5.48921150      -2.21923413
Cr       6.69561000       4.35054000       4.30023000       0.49959096      -0.70459410       1.35897797
Cr       6.73269000       1.20389000       4.51300000      -0.48964544       0.57645848      -0.07539396
O        1.36153000       1.59561000       1.42542000       1.31041968       0.58678914       0.20956229
O       10.53910000       4.69102000       3.88846000      -0.37702122      -0.83363980      -0.68740308
O       10.21266000       1.31023000       3.84344000       0.49953614       0.55217359       0.18846873
O        1.53657000       4.56090000       1.39743000       0.92245318      -0.26288120       0.32492293
O        6.52649000       4.16816000       0.81015000       0.88842425       0.91406199       0.13313838
O        5.39631000       1.57158000       3.23122000      -0.93090883      -1.60226097       0.33382800
O        5.22527000       4.11282000       3.12397000      -0.41746861       1.34875437       1.58653038
O        6.43014000       1.52746000       0.88981000       2.00300460      -1.93644447       0.02046822
O        9.59863000       0.11877000       1.51875000      -0.45853954       0.20696611      -1.72270067
O        2.45719000       0.11206000       3.81397000       0.93396407      -0.01803628      -0.34181195
O        4.46824000       2.76558000       0.98159000      -1.60998510       0.67556721      -0.11462650
O        7.42057000       2.81229000       3.49118000       1.65779114      -0.52908614      -1.83053336
O        2.44301000       2.82082000       3.68793000       0.24539499       1.27225726       1.20317457
O        9.28721000       3.21482000       1.19383000      -1.72925363      -2.26539048       2.39956425
O        7.46176000       5.64555000       3.32790000      -0.24124796       0.29974092       0.42435163
O        4.09463000       5.61293000       0.73522000       0.13214373       1.67751185       0.57574070
Zn       2.75822000       3.00411000       1.79170000      -0.37795991      -0.04328460      -0.33156966
Zn       9.39195000       3.03295000       3.62894000      -0.18325688       0.97580380      -0.14406563
Zn       7.78193000       5.83663000       1.03250000      -1.54465271      -0.67357005      -0.22910141
Zn       4.17996000       5.74413000       2.79501000       0.08866384       0.73307684       0.11752452
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.87206139 magmom=11.9998202 free_energy=-164.87933751 stress="-0.043018305875406775 -0.012806671676281647 -0.03129724080292859 -0.012806671676281647 -0.016681709914512816 0.012372021375584913 -0.03129724080292859 0.012372021375584913 0.00025843843595299077" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.10819000       0.18077000       2.52838000      -2.57924188      -0.76587120      -0.54290594
Cr       6.08270000       2.83012000       1.94457000      -1.25550308       0.95923635       1.73657040
Cr       9.93842000       1.64724000       0.23942000       1.51065974       0.26357627       2.03528577
Cr       0.13130000       4.23480000       0.24711000      -1.15552852       1.94087583       0.45443042
Cr       6.74257000       4.32881000       4.34542000      -1.13850911       0.56653346      -0.76026255
Cr       6.68884000       1.25708000       4.52421000       1.21720196       0.90349564      -1.61948989
O        1.52603000       1.65265000       1.51879000      -1.17287148      -1.33615328      -0.00977601
O       10.55687000       4.68953000       4.10178000      -1.93996445      -0.46942570      -2.32802754
O       10.20378000       1.27870000       3.97756000       0.76954401      -0.06806893      -1.94409687
O        1.50626000       4.54733000       1.41014000       0.90619682       0.45703170       1.38291068
O        6.43911000       4.36005000       0.80906000       0.87416254      -1.28783872       1.18606022
O        5.38412000       1.45290000       3.37305000      -1.28542957       0.56472652      -1.85640980
O        5.19434000       4.17380000       3.27899000       0.68535707      -0.48066564      -0.00810855
O        6.48515000       1.37417000       0.85793000      -0.27283139       0.75297846       0.15973763
O        9.69476000       0.24809000       1.35286000      -0.15927392      -1.58529764       1.18991588
O        2.46365000       5.81181000       3.77479000       1.97142635       0.89435823       0.05363766
O        4.33923000       2.80882000       0.95317000       1.04255597       0.49114451      -0.26775670
O        7.50649000       2.74061000       3.28736000      -0.50289742       0.90947591       0.87769533
O        2.48757000       2.90986000       3.91723000       0.84403762      -0.47035965      -1.05889022
O        9.02098000       3.02336000       1.25512000       2.58337511      -0.48900027      -0.43903141
O        7.48432000       5.69511000       3.41065000      -0.19208997       0.02657975      -0.00091473
O        4.14518000       0.06207000       0.82055000      -0.62420708      -2.36313702       1.31560397
Zn       2.70603000       3.02697000       1.80790000       0.19804871       0.73142366       0.59898975
Zn       9.40535000       2.95214000       3.53818000      -0.21773474       1.09077532      -0.61636138
Zn       7.78246000       0.02216000       1.02669000      -0.59335983      -1.34878879       0.50330999
Zn       4.19944000       5.79363000       2.85645000       0.48687656       0.11239523      -0.04211610
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.62472216 magmom=11.9999864 free_energy=-165.63919033 stress="-0.04055533759290267 0.004243868354916392 -0.01182221636747029 0.004243868354916392 -0.036007873814307506 -0.010103891530957984 -0.01182221636747029 -0.010103891530957984 -0.01495338636138461" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.10096000       0.09573000       2.53303000      -1.29858724      -0.31220047       1.88983190
Cr       6.00875000       2.82660000       1.88611000      -0.21718886       0.29422357       3.78736797
Cr      10.00009000       1.61147000       0.28683000       3.78356530      -0.60800153      -0.17617394
Cr      10.20227000       4.33972000       0.23186000       0.22178966       0.16499405      -0.26133253
Cr       6.74305000       4.36278000       4.34382000       0.14908482       0.27483238       1.98948196
Cr       6.65313000       1.30988000       4.43235000      -0.84763734       0.67850055       0.23069123
O        1.49564000       1.48525000       1.59730000       0.93443906       1.92607722      -1.51801759
O       10.31859000       4.57169000       3.90105000       0.92808278       0.33566346       0.19425226
O       10.42092000       1.28821000       3.78277000      -0.92017833       0.48197395       0.59085577
O        1.51771000       4.60197000       1.54977000       0.94443189      -2.59387332      -1.47282846
O        6.43991000       4.27113000       1.01373000       1.13552628       1.11075112      -0.73174292
O        5.26838000       1.48938000       3.26149000       0.83313916       1.14529594       0.31006006
O        5.32648000       4.12926000       3.45003000      -2.48655691       0.04831538      -2.19706817
O        6.47948000       1.43389000       0.91248000       0.66621378      -0.53988832      -0.83030023
O        9.72114000       0.07309000       1.37801000      -2.00454787      -0.26822802      -0.59179570
O        2.65634000       5.76904000       3.74673000      -2.76721810       0.32493511       1.06200704
O        4.40623000       2.92659000       0.88287000      -1.35287041      -0.82813932       0.50430705
O        7.43400000       2.86612000       3.21002000       0.85514489      -0.25322589       1.24804842
O        2.67430000       2.99793000       3.93924000      -0.89692087      -1.08559743       0.22512700
O        9.21778000       2.75350000       1.31498000       0.21016113       2.03550262       0.26849515
O        7.44571000       5.77632000       3.56692000       1.37098015       0.50819696      -1.67481250
O        4.17536000       0.02492000       0.99809000       0.26327939      -0.45889686      -1.77564713
Zn       2.65289000       3.07138000       1.86028000       0.43503794      -0.48339458       0.24968911
Zn       9.41322000       2.93317000       3.40552000      -0.38695466       0.03239929      -0.63956545
Zn       7.75108000       5.82869000       1.04265000      -0.50482727      -0.75129772       0.01375526
Zn       4.25440000       5.84639000       2.91284000       0.95261162      -1.17891813      -0.69468557
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.36011853 magmom=11.9999058 free_energy=-166.36570405 stress="-0.011011262460683636 0.012226377882245528 0.0034264063017339966 0.012226377882245528 -0.029128903295753298 0.0038656526188151955 0.0034264063017339966 0.0038656526188151955 -0.021555687239247976" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.02931000       5.83948000       2.60014000      -2.69259335       0.37828866      -1.66087420
Cr       5.92921000       2.83866000       2.00641000       1.86510105       1.66896831      -0.94360393
Cr      10.26149000       1.59258000       0.30900000      -0.20000872      -1.08023114       0.35156726
Cr      10.13334000       4.38261000       0.19990000       0.28361011      -2.42797054       1.01392275
Cr       6.71850000       4.44791000       4.39130000       0.47624551      -1.04113307       0.14335589
Cr       6.58559000       1.35399000       4.37405000       2.56769637       0.60043544       1.92507824
O        1.54685000       1.44722000       1.42692000       0.93299144      -0.97036552      -0.01017587
O       10.29488000       4.54241000       3.76446000       1.54630808       0.35635111       1.04239576
O       10.55210000       1.39465000       3.67807000       0.10041380      -0.00568408       0.97000768
O        1.52007000       4.44986000       1.47876000      -0.59173653       1.56321818      -0.36458604
O        6.57017000       4.26274000       1.10041000      -1.16063869       0.11255107      -1.22242823
O        5.27073000       1.71187000       3.19600000      -2.46845460      -2.49632974       1.15335895
O        5.20354000       4.13901000       3.35732000      -0.01642428       1.51134609       0.13246885
O        6.51137000       1.53906000       0.83997000      -0.00222686      -0.24412069       0.15793045
O        9.47110000       5.64669000       1.43708000       2.00529677       1.63704043       0.02418247
O        2.42682000       5.80692000       3.84187000       2.28055887       1.01167949      -0.89193874
O        4.33585000       2.93643000       0.93434000      -0.68037125      -0.24867466       0.21785971
O        7.41451000       2.97667000       3.38621000       0.70377883      -1.12136288      -0.68665922
O        2.65470000       2.97899000       3.97642000      -0.52658485       0.61250575      -0.71247374
O        9.54330000       2.83280000       1.36198000      -0.85873963       0.69550889      -1.67110197
O        7.55098000       0.00825000       3.53633000      -0.51432963      -0.63261421      -0.56792726
O        4.28834000       5.76535000       0.81951000      -1.07633190       1.28182097       1.04863696
Zn       2.62881000       3.08225000       1.93547000       0.99627578      -1.47666800       0.15945146
Zn       9.40242000       2.91880000       3.24366000      -0.69639367      -0.32850106       0.76505645
Zn       7.69329000       5.74900000       1.06278000      -1.71912631       1.10064568       0.12186712
Zn       4.34896000       0.00055000       2.93725000      -0.55431633      -0.45670449      -0.49537081
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.46331424 magmom=11.9998145 free_energy=-166.46488506 stress="-0.011832830203535073 0.0006493284114210438 -0.008261385560220503 0.0006493284114210438 -0.034229850072719274 0.009288194220790368 -0.008261385560220503 0.009288194220790368 -0.015541303803051973" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.02594000       5.77679000       2.59827000       1.78534775       2.33088244       0.46980379
Cr       5.92690000       2.90602000       2.08106000      -1.08455175      -0.86012893       0.35292802
Cr       0.30140000       1.54952000       0.30283000      -1.77526589      -1.02889370      -1.33333237
Cr      10.13358000       4.31446000       0.21499000       2.85808864       1.67695185      -0.38379667
Cr       6.71710000       4.49732000       4.43477000      -0.30533131      -1.40234467      -0.89938897
Cr       6.64482000       1.40844000       4.40950000       0.01901293       0.50218842       1.40617546
O        1.72630000       1.30063000       1.26853000       0.27563231       0.49001484       1.56082202
O       10.46842000       4.57568000       3.84751000      -2.54289811      -0.65546063      -0.51877230
O       10.66092000       1.48210000       3.79879000      -1.24566870      -0.60835404      -1.16666810
O        1.43306000       4.54900000       1.33643000       1.79373132      -0.32313717       1.03333948
O        6.46325000       4.22693000       0.95762000       0.18176445       0.62856351      -0.24023187
O        5.08825000       1.60789000       3.31013000       1.84367923       1.48240353      -0.03010739
O        5.16190000       4.26069000       3.29206000       1.81027828      -1.75644960       0.71480989
O        6.51531000       1.59136000       0.84263000       0.02293429      -0.69654741       0.62181256
O        9.52849000       5.72704000       1.47424000      -1.20735609       1.22053447      -1.11822187
O        2.51448000       0.08420000       3.75468000       0.06808527      -0.95329214      -0.44016993
O        4.25903000       2.87802000       1.01103000       0.76381243       0.70602623      -0.54495406
O        7.44005000       2.92422000       3.44768000      -0.04873376      -0.02825245      -1.42449279
O        2.56900000       2.97387000       3.87648000       0.67840597       0.52432894      -0.08540532
O        9.62220000       2.99579000       1.21819000      -1.29571569      -2.42782008       1.64671483
O        7.49728000       0.00439000       3.46916000      -0.18693901      -0.55303699      -0.48682362
O        4.24623000       0.00591000       0.76130000      -0.52971003       0.93113821       1.33249157
Zn       2.63532000       3.03059000       2.00606000      -0.33826348      -0.32191344      -0.99689436
Zn       9.37771000       2.88911000       3.14487000       0.35657441      -0.33177225       0.93490558
Zn       7.59271000       5.73840000       1.08161000       0.24847336       1.18080801       0.58670980
Zn       4.38484000       5.83359000       2.93370000      -2.14538680       0.27356303      -0.99125337
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.73887985 magmom=12.0001855 free_energy=-166.7420238 stress="-0.015511971662394139 -0.004803034740425542 -0.028760563580681606 -0.004803034740425542 -0.004955326058893394 0.005226608609367121 -0.028760563580681606 0.005226608609367121 -0.012035258934418725" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94636000       5.84550000       2.61789000       1.67836965      -0.10988643       0.87576010
Cr       5.89943000       2.92068000       2.14497000       0.33051572      -1.18487931      -1.42788796
Cr       0.39186000       1.48001000       0.23842000      -2.13177507       0.30905254       0.23405236
Cr       0.11383000       4.30517000       0.23178000      -1.17362532       0.76897167      -0.52424080
Cr       6.69004000       4.50068000       4.45716000       0.23625507       0.96755730       1.59978556
Cr       6.72430000       1.46266000       4.47329000       0.22414367      -0.53377996      -0.24147501
O        1.81692000       1.26933000       1.32331000      -1.18755398       0.65524181       0.23246536
O       10.36134000       4.50642000       3.87166000       0.38806055       0.30953197      -0.55533206
O       10.60243000       1.41599000       3.73599000      -0.26582943      -0.00369337      -0.67089288
O        1.54625000       4.57959000       1.35314000       0.02155608      -0.62037400       0.87926148
O        6.35202000       4.22783000       0.78766000       2.30315455       0.19092798       1.61599298
O        5.23577000       1.68651000       3.45848000      -0.93579747      -1.02526670      -0.79540272
O        5.39513000       4.15783000       3.34804000      -3.36293406       1.51836876      -1.11645000
O        6.46855000       1.55098000       0.98539000       0.05908483      -0.07419902      -0.21302336
O        9.51652000       0.16716000       1.33157000       0.10832515      -1.38491685      -0.24643092
O        2.57817000       0.05989000       3.60644000      -1.09836772      -0.65697510       1.11440405
O        4.34276000       2.91342000       0.99916000      -1.08184882       0.39742192       0.25111739
O        7.42850000       2.90102000       3.26381000       1.02914640       0.24810951       0.94496821
O        2.58781000       3.02652000       3.85448000       0.82823186      -0.16275897       0.37538207
O        9.49491000       2.79674000       1.20476000       1.25125940       0.41563861      -0.96969472
O        7.34131000       0.00779000       3.41223000       0.63633244       0.86590419      -0.29064076
O        4.17029000       0.09269000       0.88019000       0.53682455      -1.32404841      -0.17667536
Zn       2.63166000       2.96524000       2.00533000       0.02147664       0.07029558      -1.70438188
Zn       9.37159000       2.84359000       3.11598000       0.33608060       0.21036278       0.83542375
Zn       7.50261000       5.79863000       1.12547000       0.82644164      -0.09312858       0.53616924
Zn       4.33278000       5.83002000       2.88357000       0.42247307       0.24652208      -0.56225412
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.02761692 magmom=11.9999329 free_energy=-166.02912631 stress="-0.019353663508407126 0.014920693704832273 -0.006279668788935558 0.014920693704832273 -0.0382230166792857 -0.009067330231511015 -0.006279668788935558 -0.009067330231511015 -0.02798437038583955" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94662000       0.05966000       2.63584000      -0.11154057      -3.05926461      -1.06619125
Cr       5.87814000       2.86351000       2.15629000       0.56332461       2.50807413       1.33809802
Cr       0.37790000       1.42333000       0.20167000      -1.92351669       1.83877479      -1.47864954
Cr       0.24627000       4.33699000       0.27138000      -2.09075549      -1.10848787      -0.88449270
Cr       6.66917000       4.57058000       4.53772000       1.00026474      -2.65226572      -1.15019346
Cr       6.80716000       1.47756000       4.54098000      -1.57163829      -0.04334372      -2.91637954
O        1.63157000       1.38438000       1.40002000       1.17210007      -1.44266922       0.40550415
O       10.33990000       4.51622000       3.73851000       0.64513006      -0.29582745      -0.35180593
O       10.44611000       1.37280000       3.57726000       0.25197143       1.25766999       1.90306705
O        1.59261000       4.47696000       1.47673000      -0.62968362       0.45596479      -0.41069421
O        6.52187000       4.27893000       0.84242000      -0.95086868      -0.68915563       0.04078032
O        5.29754000       1.66234000       3.46146000      -1.52902170      -0.49022116      -0.48581970
O        5.23031000       4.29383000       3.31035000       0.80158441      -0.51210918       0.08285423
O        6.39647000       1.51853000       1.06150000       1.21153760       0.37597871      -0.19113367
O        9.48187000       0.18818000       1.16986000       0.27776549      -2.28685274       1.55935642
O        2.42819000       5.74724000       3.66317000       1.55171994       0.82357037      -0.07628791
O        4.32181000       3.04247000       1.02624000      -0.06108854      -0.95902695      -0.42222146
O        7.50659000       2.92162000       3.21607000      -0.87245334       0.03142753       1.49604956
O        2.76462000       3.00542000       3.89594000       0.48347418      -0.54870571      -0.92618512
O        9.57528000       2.66772000       1.01494000      -0.52542825       2.38809949       1.09292003
O        7.27623000       0.08487000       3.40257000       1.11461034       0.63980540       0.28842614
O        4.24338000       5.81050000       0.89552000      -0.77167790       1.65247340       0.48398020
Zn       2.62758000       2.89701000       1.91496000       0.24731428       0.75361635       0.58648815
Zn       9.39316000       2.80665000       3.12859000      -0.06350727       1.56262274      -0.46900560
Zn       7.46030000       0.01893000       1.20759000       2.03573897      -0.76014420       0.74935552
Zn       4.27590000       5.83626000       2.80033000      -0.25535579       0.55999648       0.80218030
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.15445188 magmom=11.9997969 free_energy=-166.15971292 stress="-0.0011584518809625612 -0.011748633830770228 0.016380989117726116 -0.011748633830770228 -0.048618004212984706 0.008152240683351257 0.016380989117726116 0.008152240683351257 -0.04259190580120092" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.91515000       5.81782000       2.57910000       0.90410027       1.61589521       1.01545455
Cr       5.86984000       2.91646000       2.23065000      -1.07335390       0.91690427       0.26370670
Cr       0.25567000       1.44293000       0.13461000      -0.56173947       0.55731735      -0.95394132
Cr       0.31272000       4.30371000       0.29145000      -0.24462775       0.01594334      -3.93182232
Cr       6.71954000       4.55613000       4.56109000       0.02062511      -0.62967765       0.11075288
Cr       6.82244000       1.50271000       4.49401000      -2.15897309      -0.19364200       0.81277909
O        1.53297000       1.30499000       1.46287000       0.19712579       0.17943289      -0.96415451
O       10.49050000       4.48835000       3.50489000      -1.44999087      -2.82345216       2.58903416
O       10.39185000       1.37744000       3.68709000       0.69961708      -0.47274670       0.50126893
O        1.50430000       4.44682000       1.49905000       2.82941725      -0.06868118      -0.35433890
O        6.53428000       4.22112000       0.94110000      -0.04100760       1.04047722      -0.06100930
O        5.08733000       1.54520000       3.31932000       2.24827370       1.71602009       0.77344185
O        5.19224000       4.33845000       3.33122000       1.31744362      -0.52521024       0.07862115
O        6.49349000       1.60782000       1.03711000       0.25359742      -0.06679592      -0.24604985
O        9.50332000       5.59071000       1.29768000      -1.05212644       2.08129023      -0.03196543
O        2.45330000       5.70463000       3.72811000       0.70746003       1.24649209      -0.87979596
O        4.32035000       3.07056000       0.99243000       0.11779951      -0.99642846       0.01796743
O        7.42047000       2.94381000       3.47335000       0.75991364       0.99029963      -1.54338188
O        2.97143000       2.84289000       3.81468000      -1.43827722      -0.16894955       0.46315618
O        9.61751000       2.97848000       0.90155000      -2.37402077      -2.72624925       2.51260705
O        7.42954000       0.15842000       3.52849000       0.86185874      -0.68394578      -1.36416756
O        4.23451000       0.08439000       0.86876000      -0.15085771      -0.31223253      -0.66898632
Zn       2.63492000       2.84661000       1.81544000      -0.17351308       0.10609057       0.78298804
Zn       9.40731000       2.86689000       3.12257000      -0.34617160       0.92968599      -0.18928031
Zn       7.51748000       0.05796000       1.36658000       0.74452800      -0.90540156       0.36388073
Zn       4.19092000       0.03675000       2.73147000      -0.59710069      -0.82243590       0.90323493
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.63429762 magmom=11.9998837 free_energy=-165.6374627 stress="-0.004198773801006397 -0.0050656828932801766 0.0008011662343188275 -0.0050656828932801766 -0.02741301748496966 -0.006243967681293981 0.0008011662343188275 -0.006243967681293981 -0.022042377389308112" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.89130000       5.76989000       2.57975000       2.38445944      -0.97322823       0.57189935
Cr       5.82987000       3.00976000       2.32283000       2.15788775      -0.34407856      -4.09030982
Cr       0.11498000       1.50768000       0.03091000       0.34017464      -0.95787996       2.47456709
Cr       0.34552000       4.21481000       0.16915000      -2.47025221       0.58439880       1.07756228
Cr       6.80203000       4.52239000       4.54324000       1.19003674       1.63774736       0.15708165
Cr       6.73976000       1.51515000       4.45255000       2.51465039      -0.11021123       1.48756469
O        1.46733000       1.19261000       1.37128000      -0.53578280       0.60609283       0.38128188
O       10.59244000       4.24054000       3.59636000       1.59222752       1.43998723       0.40799777
O       10.50668000       1.19629000       3.86104000      -2.06309723       0.75466063      -0.86870472
O        1.72206000       4.44134000       1.33733000      -0.45101396      -0.11509887      -0.31195598
O        6.46503000       4.29128000       1.05000000       0.48990064       1.03888603       0.66442308
O        5.22355000       1.66656000       3.24682000      -0.34877031      -2.23307573       1.12367625
O        5.39562000       4.29310000       3.44215000      -3.01616342       2.55532383       0.02692089
O        6.61392000       1.70982000       0.94765000      -1.00665765      -0.68574041       0.11112871
O        9.46401000       5.41734000       1.45669000       0.42607990       1.50902134      -1.48253369
O        2.54729000       5.82474000       3.66309000      -1.39427352      -0.96724683       0.50393668
O        4.38498000       2.96715000       0.98394000      -1.07673177       0.43789224       0.76298360
O        7.41960000       3.06276000       3.49929000       1.32279937      -1.04014755      -1.43084973
O        2.84923000       2.67392000       3.82666000      -0.21523961       1.46739983      -0.88627601
O        9.34802000       3.02261000       1.14318000       2.02257967      -1.50481589      -1.44803000
O        7.68862000       0.05320000       3.55458000      -1.15122754      -0.17347502       0.22715774
O        4.17317000       0.25548000       0.75183000      -0.07887334      -1.56025958       1.12905800
Zn       2.63732000       2.79430000       1.75197000      -0.46313260      -0.55978045       0.17205296
Zn       9.38349000       2.97489000       3.10038000      -1.00707442      -1.01539007       0.07796460
Zn       7.60807000       0.05878000       1.55621000      -0.84202169       0.14915902      -0.46342646
Zn       4.09105000       0.07703000       2.69632000       1.67951599       0.05985924      -0.37517081
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.8436351 magmom=11.999969 free_energy=-165.84792016 stress="-0.024878860247066217 0.005732951449144002 -0.019284326608493725 0.005732951449144002 -0.009642428761871496 -0.0016315126098237472 -0.019284326608493725 -0.0016315126098237472 -0.0248334131103057" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96081000       5.69222000       2.59202000       1.90685653       1.59998456      -0.75537724
Cr       5.88694000       3.04478000       2.24747000      -0.14953144      -0.16034080       0.10420906
Cr       0.03415000       1.55494000       0.08014000       0.35034035      -4.28321684      -1.30817193
Cr       0.25779000       4.13148000       0.13997000       1.62346117       2.50506108       3.09330867
Cr       6.89712000       4.58847000       4.54905000      -2.95276662      -1.48696062      -0.92355267
Cr       6.77931000       1.49454000       4.47786000       0.98873570       0.21747409       1.76571453
O        1.32181000       1.22223000       1.33038000       1.24224116       0.20603254       1.04590769
O       10.83374000       4.28516000       3.72080000      -4.54856773      -1.08495566      -2.45234171
O       10.36899000       1.17910000       3.84466000      -0.11003508       0.49260451      -0.56006929
O        1.79268000       4.42292000       1.11788000      -1.23825885      -0.25959890       0.73008006
O        6.41076000       4.48932000       1.15540000       1.10225200      -0.29897060       0.23542537
O        5.36164000       1.55274000       3.32803000      -0.51771290       0.72221203      -0.91065038
O        5.25660000       4.51621000       3.47778000       0.97369890      -1.49015535      -0.56034959
O        6.52782000       1.69747000       0.92797000       0.27411903      -0.27071561       0.82479888
O        9.55166000       5.57416000       1.39056000      -1.20115020      -0.24399479      -0.97210449
O        2.40947000       5.79963000       3.67873000       1.26613303       0.09701043      -0.41865373
O        4.37336000       2.92803000       1.07533000      -0.10092453       0.42341986      -0.92772249
O        7.52261000       3.09741000       3.31497000      -0.91481884      -0.31535262       1.16275090
O        2.68673000       2.73618000       3.66882000      -0.10220513      -0.34638756       0.71184574
O        9.43715000       2.76340000       1.14282000      -0.00017503       2.41292326       0.50937577
O        7.69393000       0.01263000       3.62234000       0.40899009       1.19846459      -0.97386342
O        4.17873000       0.10508000       0.77436000       0.34656102       0.84839655       0.46971110
Zn       2.60783000       2.73253000       1.71783000      -0.74759623      -0.02837060      -0.36957678
Zn       9.35088000       3.01205000       3.09202000       1.63942959      -0.67114864       0.29049309
Zn       7.64019000       0.07009000       1.67408000      -0.12169493       0.50051894      -0.92617582
Zn       4.08010000       0.09893000       2.66986000       0.58261896      -0.28393388       1.11498867
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.79911377 magmom=11.9999317 free_energy=-166.80178765 stress="-0.029163041829102194 -0.011354078728796292 -0.01551315317383016 -0.011354078728796292 -0.019031350360595653 -0.01327840853112516 -0.01551315317383016 -0.01327840853112516 -0.032297731878125784" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.07548000       5.69035000       2.54322000      -2.01301059       1.05784505      -1.03042148
Cr       5.94612000       3.06834000       2.18112000      -0.44284177      -0.30693466       0.91639952
Cr      10.16104000       1.46301000       0.11204000      -0.68018041      -2.33143442      -1.32308433
Cr       0.18651000       4.07330000       0.21472000      -2.87080519       2.98882746      -2.50484088
Cr       6.83522000       4.59192000       4.51542000      -0.49744001      -1.27064683       0.33598034
Cr       6.85116000       1.48273000       4.55501000      -1.27905678       1.32178848      -1.28203504
O        1.37453000       1.31421000       1.36770000       0.39170611      -1.22660340      -0.05678136
O       10.54344000       4.26925000       3.58819000       1.57426145       1.83635165       0.53407253
O       10.28933000       1.27642000       3.69440000       1.35668792      -0.40329029       0.18505209
O        1.60081000       4.39287000       1.05924000       2.58765729       0.51720869       2.41469521
O        6.45015000       4.56138000       1.15816000       0.42624113      -0.96938444      -0.89863129
O        5.43839000       1.55988000       3.36426000      -0.99143847       0.48460689      -0.11106483
O        5.32242000       4.43957000       3.40537000      -0.23805340      -0.27201877      -0.30895431
O        6.47213000       1.66270000       1.06788000       1.78623331       0.06649592       0.62282611
O        9.55069000       5.71350000       1.19835000      -0.40687946      -0.18801564       0.71872009
O        2.42789000       5.78315000       3.66238000       0.86533213      -0.16006472      -0.21885084
O        4.39372000       2.96257000       1.01157000      -0.84288530       0.54406199       0.10454225
O        7.45441000       3.08003000       3.37184000       1.24112345      -0.09277578       0.66064702
O        2.57370000       2.78329000       3.61604000      -0.07508693      -0.66950690       1.44447485
O        9.50085000       2.86881000       1.21833000      -0.54227902      -0.19558021      -1.06727902
O        7.69837000       0.18011000       3.62292000       0.43202284      -0.81455190      -0.26842274
O        4.27896000       0.06611000       0.83204000      -0.90341426       0.48951164       0.46422380
Zn       2.54841000       2.67740000       1.66915000       1.18463208       1.31509073      -0.08708279
Zn       9.38594000       2.99813000       3.10882000      -1.16140289      -1.88746365       0.44729185
Zn       7.65231000       0.11342000       1.72313000       0.19139781       0.30989279      -1.04930786
Zn       4.11779000       0.10319000       2.70611000       0.90747898      -0.14340968       1.35783108
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.55966077 magmom=11.9999867 free_energy=-166.55993357 stress="-0.005231283431045807 -0.020833236146794734 0.02864107487543236 -0.020833236146794734 -0.04162326275657511 0.008859282226270769 0.02864107487543236 0.008859282226270769 -0.04670365643123482" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94080000       5.77603000       2.44256000      -0.32349408      -1.27068238      -0.95169286
Cr       5.98908000       3.08254000       2.15558000       0.66072788      -0.99459390      -0.31297540
Cr      10.11979000       1.29287000       0.04015000       1.11840225       1.76123884       0.45896240
Cr      10.17327000       4.08419000       0.18032000       0.69838116       3.67563199      -0.35446451
Cr       6.72307000       4.54201000       4.48872000       2.27783110       1.40232901       2.69774662
Cr       6.86171000       1.51296000       4.60366000      -0.16035679       0.94371261      -1.33633483
O        1.48480000       1.18771000       1.30281000       0.36175776       1.11067892      -1.38515817
O       10.45311000       4.56037000       3.56178000      -0.12363161      -2.02755545       1.32050229
O       10.49887000       1.33315000       3.55372000      -1.20525072       0.19631794       0.27960025
O        1.57576000       4.41286000       1.29901000      -0.44649234      -0.82803125      -1.08113459
O        6.54791000       4.39153000       0.98270000       0.26146916       0.58437971       0.24143796
O        5.40601000       1.69643000       3.41122000      -0.46285469      -0.96426732       0.33173597
O        5.40789000       4.28871000       3.33310000      -2.47424666       2.14430032      -0.14846413
O        6.62511000       1.64792000       1.21109000      -0.61844200       0.15445796      -1.25147098
O        9.48870000       5.77796000       1.09804000      -0.05527718      -0.84289275       1.66625490
O        2.55135000       5.73218000       3.61302000      -1.26263239      -0.05595068       0.11945667
O        4.34339000       3.09697000       0.97563000       0.03260793      -0.86013611       1.29238681
O        7.51835000       3.02390000       3.56068000       0.34727308       0.40291528      -1.35014062
O        2.45947000       2.73060000       3.82207000       1.14487448      -0.46590091      -1.00085506
O        9.32078000       3.05484000       1.24371000      -0.42550966      -2.48212634      -0.36743355
O        7.73778000       0.21081000       3.63585000      -0.68259061      -0.66769545       0.07006462
O        4.28026000       0.19084000       0.89115000      -0.38996897      -1.86413136       0.35288159
Zn       2.53447000       2.68693000       1.60947000       0.37100127       1.19394120       0.50436504
Zn       9.39666000       2.88840000       3.16545000       0.26534659       0.51966869       0.50762113
Zn       7.67007000       0.17359000       1.71100000      -0.28044071      -1.03172729      -0.47026328
Zn       4.21963000       0.10260000       2.82585000       1.37151576       0.26611872       0.16737175
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.03620632 magmom=12.0000594 free_energy=-166.05258624 stress="-0.018151664861692132 0.0010922456346455758 -0.016873504898917573 0.0010922456346455758 -0.02051211716195828 0.003731876231607037 -0.016873504898917573 0.003731876231607037 -0.006669392544664948" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95198000       5.80809000       2.31660000       0.76405060      -0.68179863       0.09395940
Cr       6.04531000       3.05971000       2.12062000      -0.18720786       0.46514458       2.10501812
Cr      11.88861000       1.20932000       4.62796000       0.41587335       3.77931280       1.69401155
Cr      10.01121000       4.19782000       0.12109000       2.37547960      -3.18601845       0.93707761
Cr       6.71333000       4.56767000       4.56372000       0.28900911      -0.42846578       0.39418771
Cr       6.83921000       1.55490000       4.61293000      -0.71089233      -0.58034551      -0.25023050
O        1.59124000       1.16698000       1.02489000      -0.20378500       0.00819520       0.94926858
O       10.49203000       4.65171000       3.75888000      -2.67895292      -0.49332164      -1.84999616
O       10.52484000       1.41567000       3.45709000       0.44066379      -2.01119654      -0.24699370
O        1.40659000       4.33274000       1.36435000      -0.22976046      -0.33383902      -0.56824633
O        6.65901000       4.26263000       0.90193000      -0.20404588       1.58346186       1.00744371
O        5.32834000       1.72164000       3.51220000       0.41242747       0.23936407      -0.74318021
O        5.24871000       4.40958000       3.31529000       1.91839781      -1.50622213       0.70735813
O        6.66796000       1.68309000       1.08206000      -0.50691133      -0.68503545      -0.06899436
O        9.48731000       5.69884000       1.28809000       0.11103056       0.73220418      -0.53511799
O        2.47175000       5.66935000       3.56089000       0.67917252       0.30039605      -0.44134897
O        4.36965000       3.13103000       1.14280000       0.15640046      -0.94547365      -0.64753378
O        7.54998000       3.01536000       3.52236000      -0.77071622       0.46998553      -0.92256298
O        2.52154000       2.73329000       3.86463000      -0.37634641       0.62463780      -0.55545787
O        9.13263000       2.87415000       1.08916000       1.49479464      -0.59801820       0.03874965
O        7.61360000       0.07480000       3.71996000       0.30007868       1.03854676      -1.73558454
O        4.27321000       0.14991000       0.92851000      -0.10649818      -0.24358551       0.89610070
Zn       2.54681000       2.76483000       1.57724000      -0.29620362       0.12935898       0.58716908
Zn       9.40507000       2.78216000       3.24955000      -0.98762730       2.11031479      -0.80068163
Zn       7.66522000       0.18249000       1.66952000      -0.89116336      -0.90724732       0.36572831
Zn       4.38968000       0.12169000       2.97042000      -1.20726770       1.11964523      -0.41014354
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.30397798 magmom=11.9997431 free_energy=-166.30508046 stress="-0.044044681968186665 -0.0003600261809537447 -0.04507260490041473 -0.0003600261809537447 -0.007841750027363774 -0.005072496280679719 -0.04507260490041473 -0.005072496280679719 -0.009596784568184857" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01022000       5.81001000       2.21670000      -0.24054611      -1.27184669       0.54818440
Cr       6.08024000       3.05809000       2.17008000      -0.99912934      -0.00896264      -0.54549585
Cr       1.78560000       1.29946000       4.62735000       0.10972218       1.33998168       0.49555564
Cr       9.94443000       4.14286000       0.10081000      -0.54621674       0.05239198      -2.61735724
Cr       4.97361000       4.59735000       0.00529000       1.87603372      -1.11565620       0.72717681
Cr       6.77147000       1.54830000       4.60972000       0.63103095      -0.22838196      -0.78359517
O        1.66818000       1.19143000       0.92299000      -0.28212785      -0.42090225       0.55609509
O       10.24010000       4.50605000       3.73880000       0.68722615      -0.37149546      -0.45519773
O       10.52818000       1.22605000       3.32868000      -0.23245394       0.85177135       0.78136229
O        1.15878000       4.22413000       1.25433000       2.82963761      -0.01058104       1.69618358
O        6.65424000       4.37678000       1.02409000      -0.80516282       0.03200426      -0.18303775
O        5.37715000       1.77984000       3.50463000      -0.97021383      -0.13989729      -0.60556494
O        5.44872000       4.31149000       3.47058000      -2.07560898       0.72377020      -0.86069175
O        6.57646000       1.65814000       0.91720000       0.97789921       0.02594076       1.36260663
O        9.48309000       5.68212000       1.40060000      -0.62570606       0.58578048      -2.54254085
O        2.48391000       5.65847000       3.43041000       0.71713096       0.48890549       0.82211210
O        4.44847000       3.00552000       1.19391000      -1.33256845       0.13117013      -0.98159712
O        7.43603000       3.07352000       3.35527000       3.04189744      -0.56088243       2.17874889
O        2.49513000       2.90804000       3.77088000      -0.21285200      -0.55574994      -1.30938638
O        9.26533000       2.62426000       0.88848000      -0.21839275      -0.77049737       1.26503160
O        7.44715000       0.10410000       3.60324000       0.36295274       1.20851840      -0.21305325
O        4.34189000       0.07016000       1.01990000      -0.42610564       0.51468599       0.84886552
Zn       2.53747000       2.85136000       1.58085000      -0.30742774       0.17916335       0.70533191
Zn       9.38072000       2.77601000       3.29842000      -0.13195670       0.46177411      -0.38121553
Zn       7.61589000       0.13979000       1.63772000      -0.22368750       0.01275075      -0.09963535
Zn       4.50928000       0.18196000       3.10307000      -1.60337450      -1.15375565      -0.40888555
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.92136138 magmom=12.000024 free_energy=-165.92241693 stress="-0.03961646300787165 0.007324100893533648 -0.024362153512457498 0.007324100893533648 -0.037445009608269034 0.00105185815229192 -0.024362153512457498 0.00105185815229192 -0.010924170040167398" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.05497000       5.77105000       2.15151000      -1.33469529      -0.03729875       1.24715496
Cr       6.06636000       3.05548000       2.21399000      -0.42128080      -0.85616766       0.70643276
Cr       1.88623000       1.40428000       4.62627000      -0.57829379      -2.78630288      -1.55892742
Cr      11.64530000       4.04434000       4.63979000       1.30723819       2.57618086      -0.23694930
Cr       5.08106000       4.58202000       0.09818000      -2.51692550       0.25558280      -1.82995922
Cr       6.73552000       1.50408000       4.61320000       0.97809635       1.30613304      -0.30276736
O        1.68915000       1.16701000       0.96798000       0.43256974       0.48675946      -0.44925217
O       10.19977000       4.35376000       3.66281000       0.75530424       1.34459952      -0.12503467
O       10.55391000       1.13644000       3.36101000      -0.32425497       0.91398457       0.18550890
O        1.22572000       4.21302000       1.25719000      -0.09338641       0.09600673      -0.76974449
O        6.48833000       4.48788000       1.13547000       2.06084037      -0.81607922       0.50330104
O        5.33658000       1.85319000       3.39452000      -0.33795154      -0.50663960       1.02323722
O        5.44297000       4.30038000       3.59385000      -0.87761550       0.91091498      -0.95917242
O        6.58741000       1.67550000       0.94817000       0.17473632       0.63661201       0.83035386
O        9.45178000       5.74064000       1.07477000       0.59697248      -0.21495061       0.14377311
O        2.56131000       5.72207000       3.37874000      -0.36422122       0.13986120       0.63400112
O        4.36195000       2.94348000       1.08806000       0.73636550       0.92898217       0.50228035
O        7.60611000       3.04540000       3.46802000      -3.04233684       0.30095991       0.25842737
O        2.37501000       2.96322000       3.48875000       0.36394216      -1.04682470       2.03360202
O        9.34927000       2.47694000       0.96107000      -0.65766176       1.82031802       0.73111012
O        7.35006000       0.22854000       3.52009000       0.78254234      -1.04106942       0.76797513
O        4.37093000       0.13061000       1.15036000      -0.06820088      -0.68845931      -0.99513281
Zn       2.51814000       2.93608000       1.61847000       0.44393714      -0.76418381      -0.57041135
Zn       9.34487000       2.78422000       3.31898000       1.99488443      -2.35762405      -0.98692324
Zn       7.55220000       0.10068000       1.59914000       1.51335208       0.95833335      -0.18445871
Zn       4.54253000       0.19425000       3.21083000      -1.52395684      -1.55962861      -0.59842480
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.44077195 magmom=11.9998886 free_energy=-165.44129812 stress="-0.01356168065862218 0.01361261649112687 -0.0031760520993366877 0.01361261649112687 -0.06467004067770254 0.006722510883114742 -0.0031760520993366877 0.006722510883114742 -0.009355484704623647" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.02963000       5.74594000       2.14112000      -1.47506251       1.68222514       0.57390897
Cr       6.00106000       3.01652000       2.29030000      -0.83457237       0.96575410       0.92528169
Cr       1.94858000       1.39747000       4.55571000      -1.91151236      -2.16556710       1.28637561
Cr      11.67536000       4.00510000       4.51485000       0.77514514       2.99506607       3.01904274
Cr       5.08947000       4.58718000       0.07450000      -0.86287050      -0.52330168      -1.69353617
Cr       6.73666000       1.49590000       4.65832000       0.32784852       1.70485383       0.51810412
O        1.73786000       1.22852000       0.96829000      -0.20483123       0.16850869       0.27546457
O       10.32094000       4.44947000       3.54173000      -1.16887042      -0.03407255      -1.10459936
O       10.54181000       1.23646000       3.44241000      -0.03469689      -0.75121556      -0.65377065
O        1.27492000       4.32944000       1.11233000       0.86871344      -0.95868278      -0.56733684
O        6.57096000       4.42525000       1.27510000      -0.21402150       0.11425100      -0.85362100
O        5.27692000       1.83402000       3.48358000      -0.25691571      -0.70716145       0.34802812
O        5.26945000       4.42640000       3.62126000       1.46056913      -2.11151182       0.50053576
O        6.61885000       1.80809000       1.08307000       0.17744204      -1.30727167      -0.57671921
O        9.56766000       5.75623000       0.73755000      -1.16575920       0.20548490       3.32663052
O        2.50420000       5.81271000       3.39622000       0.86799144      -0.87265088      -0.86615917
O        4.39946000       3.08799000       1.06758000      -0.62401939      -0.32705175       1.58991240
O        7.39100000       3.04198000       3.65620000       2.22421601      -0.23291161      -1.41166079
O        2.34045000       2.79806000       3.51328000       1.50111269       0.08325120      -0.51502664
O        9.31019000       2.69858000       1.21992000       0.96741172       0.22373347      -2.12571103
O        7.43318000       0.09171000       3.61514000       1.04117006      -0.06912164      -0.53944991
O        4.39480000       0.19442000       1.04667000      -0.47112100      -0.26629290       1.21904619
Zn       2.52992000       2.98702000       1.62439000       0.31102504      -0.63788573      -0.89791265
Zn       9.37169000       2.67962000       3.28908000      -0.93592892       0.63884686      -0.86737117
Zn       7.55075000       0.11776000       1.54916000       1.62977543       1.05161344       0.16065668
Zn       4.49579000       0.12963000       3.29017000      -1.99223865       1.13111042      -1.07011276
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.73021314 magmom=11.9995139 free_energy=-165.73200511 stress="-0.020114718584464317 -0.0007594569064379647 -0.016227671932335316 -0.0007594569064379647 -0.019693135781899934 0.008680146794961896 -0.016227671932335316 0.008680146794961896 -0.0028447276416530267" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92620000       5.81520000       2.15502000       0.19875895      -1.57469509      -0.72601620
Cr       5.88984000       3.02370000       2.42443000       2.05557811      -0.02970096      -0.72156818
Cr       1.87360000       1.33642000       4.55275000       0.75647547       0.20098873      -0.63681986
Cr      11.78775000       4.03172000       4.58162000       1.55975069       5.45470638      -3.80104542
Cr       6.77676000       4.60566000       4.62521000       2.74444874      -0.40037007       1.55269433
Cr       5.00955000       1.55006000       0.07324000       1.27580598      -0.73695654       1.25275550
O        1.67620000       1.31524000       1.00809000      -1.01759122      -0.39874962       0.05194910
O       10.33667000       4.51823000       3.26066000       0.90491556      -1.77667539       0.87437426
O       10.54457000       1.21845000       3.40544000      -0.33448532       0.53892598       0.57706187
O        1.39699000       4.42279000       0.79644000       1.70793030       0.34527752       1.26632983
O        6.67777000       4.31010000       1.30463000      -1.20287840       0.66330843      -0.21018827
O        5.24598000       1.68892000       3.68625000       0.31246096       0.20755084      -1.04842809
O        5.31147000       4.25689000       3.69813000      -1.50440400       1.22700529      -0.51664891
O        6.64013000       1.75183000       1.17209000      -0.78490207      -0.21321213      -0.22640769
O        9.53160000       5.74378000       0.95510000      -1.14428077       0.75156290       0.37725957
O        2.46718000       5.77487000       3.30162000      -0.17904747      -0.29153251       0.64970417
O        4.43178000       3.17743000       1.29139000      -0.71054235      -0.68354769      -1.33323309
O        7.41659000       3.02605000       3.62620000       1.90962455      -0.69020063      -0.42563662
O        2.61111000       2.72223000       3.51710000      -1.31354880       0.02414272       0.75928039
O        9.45874000       3.03951000       1.06020000      -1.98572945      -4.92815975       2.50738519
O        7.71698000       5.84649000       3.67862000      -1.07011350       1.10157922       0.14017730
O        4.35462000       0.14556000       1.05675000       0.14343229       0.45552180       0.46026939
Zn       2.56272000       3.00285000       1.57226000      -0.88551518      -0.10213138      -0.24301793
Zn       9.36505000       2.58069000       3.20542000      -1.45322430       2.36947855      -0.43755002
Zn       7.63280000       0.18741000       1.49838000       0.25245170      -1.11768101       0.58447327
Zn       4.34836000       0.07848000       3.32623000      -0.23537045      -0.39643560      -0.72715387
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.11262902 magmom=11.9998826 free_energy=-166.12017235 stress="-0.06091710299783698 0.021999897029080406 -0.03238410956470749 0.021999897029080406 0.013314518282852229 -0.0175094704452699 -0.03238410956470749 -0.0175094704452699 0.010987449855066566" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.83674000       5.81799000       2.13794000       1.86726329      -2.02215268       1.74718851
Cr       5.89185000       3.04059000       2.49564000       1.18616254      -0.58554042      -0.69378380
Cr       1.82140000       1.31519000       4.54605000      -0.69442095       2.92072034      -0.61443664
Cr       1.77453000       4.18904000       4.55597000      -0.63598674      -1.75791847       0.64637845
Cr       6.83052000       4.65023000       4.61139000       1.52469392      -1.65246239       1.60719649
Cr       5.09868000       1.55461000       0.17091000      -0.49470885      -0.94661892      -0.48071473
O        1.46446000       1.34978000       1.06368000       0.90456736       0.06846863       0.25367868
O       10.62313000       4.29352000       3.23213000      -0.92875916      -0.03104219      -0.30451052
O       10.49287000       1.22651000       3.42582000      -0.20663908      -0.32139050       0.47974418
O        1.63628000       4.55963000       0.68068000      -0.78358289       0.40715673       1.66409207
O        6.51907000       4.28386000       1.26946000       0.35825653       0.97436407       0.10696230
O        5.35862000       1.59067000       3.71091000      -0.27527595       0.08760902      -0.94872555
O        5.25749000       4.23886000       3.74020000       0.51968861       0.81568617      -0.35761578
O        6.52026000       1.65101000       1.23293000       1.01456831       0.18994381       0.96083784
O        9.41628000       5.76503000       1.20254000       1.24629531      -0.45432371      -2.53049861
O        2.35660000       5.68760000       3.32406000       0.44560095       0.56760807       0.54624426
O        4.43510000       3.09305000       1.30738000      -0.53018898      -0.41472979      -1.16831261
O        7.62717000       2.95330000       3.54532000      -2.90121282       0.72928720       1.03167515
O        2.68672000       2.81352000       3.54949000      -1.32054323      -0.99655675       0.29729945
O        9.39929000       2.83585000       1.00666000       0.88441999       0.17686392      -1.31870770
O        7.76041000       0.10314000       3.80593000      -0.56216221       0.26663992      -0.72237335
O        4.37426000       0.05979000       1.10260000      -0.31960954       1.27789377       0.43319266
Zn       2.54523000       2.99963000       1.51564000      -0.69373381      -0.14428241       0.24748394
Zn       9.31168000       2.59701000       3.10484000       1.48571206       1.29169718      -1.26716065
Zn       7.69769000       0.20771000       1.48134000      -2.52319671      -0.71311839       0.97646277
Zn       4.20717000       0.03036000       3.32323000       1.43279205       0.26619778      -0.59159679
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.09958078 magmom=11.9999776 free_energy=-166.10700388 stress="-0.0570475444363693 0.03285440479322216 -0.008849687129325512 0.03285440479322216 -0.034323847131498476 -0.01910475863436092 -0.008849687129325512 -0.01910475863436092 -0.03062762616989" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.83905000       5.72127000       2.17510000       0.60719056       0.62142846       2.01757580
Cr       5.95899000       3.03096000       2.50445000      -1.87904442      -0.09174630      -0.33494320
Cr       1.77173000       1.43291000       4.54697000       0.02950755      -1.87111859       0.63017670
Cr       1.88108000       4.21845000       4.53177000      -0.91854765      -0.67527935       0.43914393
Cr       5.17633000       4.64216000       0.04417000      -1.70783087      -0.95096115      -0.95345136
Cr       5.11834000       1.49808000       0.21268000      -0.56435968       0.40047204      -0.56484512
O        1.42463000       1.39613000       1.12846000       0.30288669      -0.45746174      -0.30312696
O       10.73853000       4.14907000       3.26619000      -3.09130874       0.65565522      -1.15468494
O       10.39500000       1.18053000       3.49523000      -0.73592522      -0.36497343      -0.84941801
O        1.65637000       4.71211000       0.85886000       0.43331121      -1.56529507       0.31577250
O        6.42416000       4.40608000       1.26815000       2.52652943      -0.26979629       1.47594157
O        5.47435000       1.55276000       3.59742000      -1.33286729       0.17162366       0.06825412
O        5.34642000       4.35840000       3.72950000       0.01909363      -0.01264487      -0.43796707
O        6.54371000       1.63953000       1.40119000       0.64066014       0.59338481      -1.39905735
O        9.48204000       5.69475000       1.01989000      -0.84833962      -0.19437907      -0.04268751
O        2.31950000       5.73775000       3.42163000       1.06990214       0.61174517      -0.38616965
O        4.42404000       2.94408000       1.15417000      -0.88838060       1.48508689       1.74742337
O        7.44033000       3.02140000       3.63180000       2.93037681       0.05640232      -0.09208125
O        2.54227000       2.78061000       3.62838000       1.70093062       0.46451021      -1.74376588
O        9.40355000       2.64921000       0.84105000      -1.13403619       2.53069767       1.98459930
O        7.66913000       0.19313000       3.81588000       0.93599383      -1.46111743      -1.45095266
O        4.39931000       0.11051000       1.11638000      -0.88476696       0.29580305       0.95042691
Zn       2.48853000       2.98415000       1.48181000       0.39328685      -0.01450526       0.20965059
Zn       9.31474000       2.67885000       2.96825000      -0.04607795       0.61073530      -0.23763794
Zn       7.65455000       0.17852000       1.51259000       0.33226572      -1.11713307       0.68047029
Zn       4.15989000       0.00701000       3.29601000       2.10955000       0.54886682      -0.56864619
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.58539091 magmom=11.9998061 free_energy=-166.59783105 stress="0.012280099031888208 0.007368579872364594 0.0005001166285898659 0.007368579872364594 -0.006846562331263298 -0.0028517108417913575 0.0005001166285898659 -0.0028517108417913575 0.0032290005501495835" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.01824000       5.64196000       2.28882000      -0.81499700       1.97121403      -0.73602217
Cr       5.95347000       3.01195000       2.50476000       0.65951375       0.18431567       0.26756221
Cr      11.88322000       1.53357000       4.57337000      -0.28734016      -1.36488491      -0.50922033
Cr       1.88575000       4.18340000       4.56667000      -0.83609647       0.32809193      -0.93726653
Cr       5.21133000       4.61288000       0.12879000       0.18997941      -1.19561909      -0.62935328
Cr       5.06968000       1.42628000       0.19208000       0.94893368       2.26575599      -0.39439724
O        1.40647000       1.34790000       1.11232000      -0.35194211      -0.19622813       0.11283439
O       10.47138000       4.21787000       3.19192000       0.97411208       0.41575443       1.35505484
O       10.28173000       1.09818000       3.49569000       0.35844242       1.11957164      -0.55352584
O        1.68887000       4.56172000       1.02294000      -0.62879379       0.39745796      -1.30530447
O        6.62645000       4.45379000       1.37381000      -1.41309166      -1.45434811      -0.65717579
O        5.41166000       1.58538000       3.57633000      -0.07955850       0.32988013       0.56369321
O        5.51380000       4.45088000       3.64128000      -1.25329466      -0.13182608       0.16091631
O        6.67949000       1.77359000       1.32433000      -0.60660039      -0.69917624      -1.20048858
O        9.45142000       5.62448000       0.86728000       0.32006183       1.20089252       1.68645117
O        2.39501000       5.84561000       3.45022000      -0.51431777      -0.96870948       0.37785214
O        4.39169000       2.97948000       1.22915000       0.58213885       0.50611223       0.21871933
O        7.59652000       3.11626000       3.71276000      -0.25208569      -1.28733001      -0.66239258
O        2.64219000       2.67359000       3.42705000      -0.84001238       0.71625596       1.32708971
O        9.25449000       2.90399000       0.93086000       0.69283987      -0.52647983      -1.32078165
O        7.70146000       0.09477000       3.65293000      -0.42329134      -0.07377029       1.43172625
O        4.29977000       0.16979000       1.21396000       0.69733310      -0.45152630      -0.55380359
Zn       2.43915000       2.95857000       1.46694000       0.97208288      -1.47599569       0.47044067
Zn       9.32884000       2.78728000       2.81410000      -0.59476536      -0.93966329       1.09482296
Zn       7.62228000       0.10119000       1.58046000       1.26796663       1.01178980       0.63428522
Zn       4.23280000       0.01703000       3.24386000       1.23278276       0.31846516      -0.24171638
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.98032327 magmom=12.0001907 free_energy=-165.98038483 stress="-0.01602820115873208 -0.02092859214438988 -0.018042986712392305 -0.02092859214438988 -0.024440760626283132 0.029652078867733283 -0.018042986712392305 0.029652078867733283 -0.021033638047453902" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97998000       5.67903000       2.36829000      -0.37559843       1.96187554      -2.62538810
Cr       5.96739000       2.98937000       2.50858000       1.33759556       0.31229053       0.12279100
Cr      11.83778000       1.58419000       4.56086000      -1.23098728      -3.61696789      -1.85395044
Cr       1.81843000       4.14889000       4.58099000       0.60048447       4.81421150      -1.73003447
Cr       5.24732000       4.57208000       0.17750000      -1.29419641      -2.41963163      -1.36218135
Cr       5.07466000       1.40738000       0.14608000       1.50134752       2.41764393       1.05785499
O        1.22698000       1.25872000       1.02317000       2.63056255       1.08132529       1.82471671
O       10.38948000       4.40018000       3.37829000       0.05691708      -1.44978142       0.31688488
O       10.32820000       1.23877000       3.41483000       0.00398490       0.96118146       0.25928005
O        1.51203000       4.43725000       0.90261000       1.05850678      -0.12231978       1.18667001
O        6.60637000       4.26124000       1.30628000       1.64355647       1.84104625       0.43288853
O        5.36204000       1.72576000       3.70897000      -0.51778485      -0.72057277      -0.47025991
O        5.53660000       4.44019000       3.59724000      -0.67501194      -0.27075681       0.72673951
O        6.67139000       1.81774000       1.03881000       0.09835331      -1.87968052       1.80933665
O        9.49320000       5.74750000       1.06708000      -1.21870292      -0.03677048       0.06335694
O        2.35362000       5.78021000       3.49458000       0.90798750      -0.05106150      -0.14089938
O        4.51829000       3.09621000       1.31139000      -2.38526840      -0.89635764      -0.70951426
O        7.65231000       3.04519000       3.71399000      -1.01682480      -0.69389466      -1.29844281
O        2.59456000       2.69894000       3.44937000      -0.76391728       0.96453616       0.73583885
O        9.20521000       3.13226000       0.83446000      -0.85276691      -3.05636381       0.79088435
O        7.66150000       0.01422000       3.79136000       0.42479007       1.05720957      -0.98503091
O        4.31612000       0.11817000       1.17344000       0.37290925       0.07344103       0.12769055
Zn       2.43647000       2.85041000       1.47868000       0.89684080      -0.48822156      -0.08630106
Zn       9.32340000       2.85841000       2.70346000      -0.25922789      -0.26503881       1.66197702
Zn       7.64973000       0.05048000       1.68364000      -0.10509208       0.24927569       0.09417089
Zn       4.38399000       0.05078000       3.17390000      -0.83845709       0.23338234       0.05092177
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.15919108 magmom=11.999983 free_energy=-166.16282711 stress="-0.03875758997718612 -0.01364056599395861 -0.035089232853696625 -0.01364056599395861 -0.01846016176121199 0.005573405599653099 -0.035089232853696625 0.005573405599653099 -0.026645076114444825" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92008000       5.83432000       2.32648000       1.80718528      -0.64045369      -0.44322767
Cr       6.01715000       2.97779000       2.49729000      -2.44931245      -0.16359349      -1.73264463
Cr      11.76540000       1.54659000       4.49055000       1.48395415      -2.24827561       2.29794442
Cr       1.73365000       4.22183000       4.53114000       0.08930683       1.32271962       1.36942414
Cr       5.22241000       4.44389000       0.17379000      -0.77445989       1.32089674      -0.11613743
Cr       5.16455000       1.48410000       0.13364000      -0.83505320      -0.67801403      -0.66614003
O        1.32988000       1.36421000       1.10891000      -0.60893563      -0.63186303      -1.09327070
O       10.40376000       4.45693000       3.61686000      -1.28772195       0.33215409      -1.52377698
O       10.43120000       1.54239000       3.34759000      -1.09008671      -1.25728005      -0.00219321
O        1.37620000       4.38922000       0.94317000      -0.08971666      -0.04582803       1.30112355
O        6.71149000       4.29316000       1.20115000      -0.18205024      -0.45640456       0.58846764
O        5.30603000       1.74938000       3.79979000      -0.16635196      -0.99760906      -0.77672140
O        5.47953000       4.32620000       3.66762000      -0.29408107       0.58070874      -0.81583935
O        6.64218000       1.54105000       1.10613000       0.42493671       1.15365271       2.52025692
O        9.40300000       0.06018000       1.29011000       0.24006258      -0.29035137      -2.62028032
O        2.40901000       5.72413000       3.47583000       0.17340632       0.93920220      -0.28921641
O        4.39304000       3.04468000       1.28960000       0.65870033      -0.70854608       0.13084794
O        7.48167000       2.89034000       3.53334000       3.07049800       0.80802560       1.39504467
O        2.43838000       2.90270000       3.55381000       0.82368846      -0.28201607      -0.69706550
O        9.09257000       2.86056000       0.81096000       0.94912093       0.87973893       0.01877164
O        7.65520000       0.13255000       3.83882000       0.10580599      -0.66008294      -1.68194372
O        4.43575000       0.01983000       1.08853000      -0.41899519      -0.34243507       1.07397842
Zn       2.48827000       2.68838000       1.49446000       0.95659482       1.57673939       0.02685521
Zn       9.30448000       2.91284000       2.67445000      -0.17734103       0.58426913       0.98980014
Zn       7.67666000       0.02418000       1.80496000      -1.41579671       0.17119910       0.56516833
Zn       4.51295000       0.09971000       3.10232000      -0.99335770      -0.26655318       0.18077436
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.82753062 magmom=11.9996396 free_energy=-166.83601143 stress="0.0020551306624084277 -0.0029018551885237947 -0.001601598704341798 -0.0029018551885237947 -0.012717403790242601 -0.008196128734822693 -0.001601598704341798 -0.008196128734822693 -0.038458435131348535" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95447000       0.09574000       2.26108000       0.13384566      -2.32321211       0.12449863
Cr       5.96767000       2.96846000       2.41578000       1.11325138       0.05758877       2.09761594
Cr      11.75946000       1.45167000       4.52841000       1.24644841       1.13204792      -0.23916782
Cr      11.82449000       4.30373000       4.51865000      -0.00012794       0.07142087       0.05361301
Cr       5.15449000       4.39900000       0.14700000       0.62724768       1.63296249      -0.44878201
Cr       5.23463000       1.49179000       0.13115000      -0.90573871      -2.07222030      -1.35185063
O        1.32133000       1.31028000       1.04158000       1.20531117       0.80234418      -1.26231166
O       10.26751000       4.62349000       3.52084000      -0.02145530      -0.26331082       0.12671466
O       10.38511000       1.53761000       3.29540000      -0.22509225      -1.03526232       0.25429029
O        1.24877000       4.41124000       1.26602000       0.06265133      -0.37615086      -0.88780077
O        6.75083000       4.24552000       1.20857000      -0.99561952      -0.37899634       0.02434237
O        5.30573000       1.66055000       3.75376000       0.85263367       0.84393422       0.62379664
O        5.43796000       4.27840000       3.64976000      -0.33821686       0.42930781      -0.49580829
O        6.55136000       1.51658000       1.48694000      -0.06880598       0.11166289      -1.36498688
O        9.41498000       0.11697000       1.09329000      -1.13422180      -1.58857007      -0.11053358
O        2.44574000       5.83742000       3.40453000      -0.23467510       0.30568396       0.37193220
O        4.42480000       2.90681000       1.26907000       0.42268872       0.49330319      -0.41933982
O        7.61984000       2.86555000       3.53358000      -1.22009641       0.95451364       1.23086328
O        2.43789000       3.04602000       3.49879000      -0.15311415      -0.96943888       0.41989329
O        9.13470000       2.67217000       0.83854000       0.56237852       2.07865372      -0.14306288
O        7.62416000       0.09678000       3.73855000       0.16671986      -0.40579258       1.84687223
O        4.49588000       5.81128000       1.10573000      -0.49735741      -0.06959249       0.38577058
Zn       2.57423000       2.62041000       1.51262000      -0.85508307       1.34521140       0.25217691
Zn       9.28569000       2.99271000       2.70226000       1.14074566       0.70584740       0.43143838
Zn       7.64535000       0.00025000       1.92620000       0.55513159      -0.33652908      -1.78055746
Zn       4.57805000       0.12342000       3.04702000      -1.43944916      -1.14540661       0.26038339
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.31407479 magmom=11.9997835 free_energy=-166.31469359 stress="-0.005527511046552403 -0.005997594962534109 0.012467753093304907 -0.005997594962534109 -0.046909894941839864 -0.005599996544400956 0.012467753093304907 -0.005599996544400956 -0.053745179758648495" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.86453000       0.06718000       2.20983000      -1.21598066       0.05146207      -1.13792319
Cr       5.94488000       2.98382000       2.43594000       1.26036880      -0.69745101       1.58008536
Cr      11.79654000       1.44103000       4.55275000      -0.45924897       2.21831486      -0.80012128
Cr      11.77770000       4.35022000       4.49575000      -0.12858481      -0.68122187      -0.88466389
Cr       5.11309000       4.44533000       0.10256000      -1.09854144      -2.27017137       2.39598457
Cr       5.25259000       1.39367000       0.09174000      -0.98934943       0.77022496       0.80141420
O        1.45569000       1.29657000       0.80921000       0.60001267      -0.10846528       1.25597630
O       10.19345000       4.73295000       3.48304000       0.32862939      -1.39118765       0.54945310
O       10.31748000       1.34902000       3.29202000      -0.15826462       1.45617128       0.24152108
O        1.05340000       4.40490000       1.31290000       2.13911573      -1.42450624      -1.34431824
O        6.60662000       4.15169000       1.23975000       1.07517015       1.53538837      -0.04672533
O        5.45883000       1.68659000       3.80442000      -0.99279716      -1.00106184      -0.31577614
O        5.39955000       4.29254000       3.58945000      -0.70421250       0.83834001       0.57637038
O        6.48095000       1.48877000       1.53566000       1.08222720      -0.79761227      -0.78841663
O        9.31667000       5.78435000       0.90527000      -0.33370390       1.40483731       2.05002274
O        2.40349000       0.10319000       3.35803000       0.65352866      -0.78123781      -0.00276795
O        4.52011000       2.89243000       1.20239000      -1.59857606       0.13694140       0.49578433
O        7.59827000       2.97652000       3.74018000       0.47641134      -0.14486615      -1.66141896
O        2.40873000       3.01997000       3.52858000       0.02138890      -0.59132352      -0.60971654
O        9.30422000       2.87391000       0.82302000      -0.74713452      -0.71187690       0.43965198
O        7.63371000       5.77596000       3.91792000       2.08750851       1.91923200      -3.09883677
O        4.44383000       5.81351000       1.13775000      -0.61076595      -0.25996304      -0.37512869
Zn       2.63158000       2.63786000       1.54220000      -0.84407840       0.73229486       0.28692781
Zn       9.31313000       3.10141000       2.75891000       0.70989364      -0.29605805       0.42891347
Zn       7.61965000       5.80448000       1.96923000       0.58072651      -0.27436999      -1.17294564
Zn       4.57317000       0.09842000       3.01421000      -1.13374307       0.36816589       1.13665393
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.99220182 magmom=11.9997824 free_energy=-166.00193986 stress="-0.004342289301741383 -0.02346594244473949 -0.02392738453570624 -0.02346594244473949 -0.007544760935260803 0.008924028383874918 -0.02392738453570624 0.008924028383874918 -0.016751398055352276" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88746000       5.84697000       2.10894000      -1.12402192       0.85127809      -1.04587778
Cr       5.98819000       2.99514000       2.56517000      -0.71374366      -0.96756830      -1.46336664
Cr      11.81867000       1.53995000       4.52418000      -0.76800544      -1.11343618       0.68831485
Cr      11.72188000       4.35813000       4.41957000       2.84497850      -0.09653107       1.61875510
Cr       5.04629000       4.43438000       0.12946000       1.22548134      -0.01037787       0.52162849
Cr       5.22559000       1.30044000       0.10486000       0.84243554       1.23742014       0.64299673
O        1.67406000       1.26488000       0.79479000      -2.35202752      -0.61799638       0.60017654
O       10.28235000       4.62641000       3.55790000      -1.21041080       1.01200519      -1.83968528
O       10.27849000       1.37354000       3.28543000       1.12990410       0.34050473      -0.20782547
O        1.20720000       4.33760000       1.03285000       1.23288807       0.74459065       0.99279869
O        6.57322000       4.26357000       1.33098000      -0.50749071      -0.51113878      -0.26275333
O        5.47324000       1.57085000       3.78613000      -0.47173920       0.14250721      -1.53783287
O        5.28749000       4.36690000       3.67511000       0.66618467      -0.96526007       0.26011414
O        6.58581000       1.33706000       1.29649000      -0.54589946       1.93325892       0.71559102
O        9.23354000       5.77013000       1.07607000       3.28409912       0.76613276      -1.14917807
O        2.39740000       0.06451000       3.27068000       0.20611406      -0.33062439       1.06508614
O        4.41979000       2.95689000       1.24341000       1.53629793      -0.33866604       0.33290466
O        7.57807000       3.00535000       3.68388000       0.33792565      -0.60036137      -0.33270263
O        2.33101000       2.89762000       3.48849000       0.33694128       1.48936493      -0.35971541
O        9.35546000       3.00519000       0.86367000      -0.65423285      -1.78538223       0.46700059
O        7.88908000       5.77360000       3.79703000      -1.70491250       0.04818051       1.26431014
O        4.24943000       0.02537000       1.07821000       0.54272719      -0.25597337       0.16624767
Zn       2.64282000       2.70311000       1.59176000      -1.67993368       0.43770832      -0.29409503
Zn       9.37826000       3.20062000       2.84867000      -0.76975894      -2.12447560      -0.44931737
Zn       7.60978000       5.73299000       1.94561000      -0.14082973       0.19184518      -0.42855962
Zn       4.50137000       0.08638000       3.02984000      -1.54297103       0.52299502       0.03498476
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.91656882 magmom=11.9998565 free_energy=-164.92099101 stress="-0.046924132747899354 -0.026895609816403085 -0.02898031430942723 -0.026895609816403085 -0.03832001908712411 0.008196231526236487 -0.02898031430942723 0.008196231526236487 -0.036360098658106695" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90042000       5.80935000       1.95710000       3.73713762      -1.38049307       5.07005872
Cr       6.00458000       2.96790000       2.63853000      -1.55356389      -0.34360114      -2.59789325
Cr      11.79190000       1.59257000       4.50735000      -0.38295427      -1.86416012       0.73224455
Cr      11.81385000       4.34404000       4.42478000       0.69477190       0.95377848       0.69507507
Cr       5.03188000       4.41796000       0.20939000       0.89616550      -0.87598082      -1.63496159
Cr       5.22844000       1.21874000       0.15583000      -0.56975827       4.55894346      -0.13081847
O        1.48299000       1.18074000       0.91604000       1.73787739       4.05861785      -1.85154187
O       10.32246000       4.68926000       3.41073000       0.24554829       0.56537533       0.14734783
O       10.49243000       1.49022000       3.27515000      -0.74904699      -0.31343901      -0.52142033
O        1.56572000       4.49359000       0.82850000      -1.03247860      -1.15812569       1.05462301
O        6.43343000       4.28987000       1.41661000       1.64340532       0.73663678       0.11802740
O        5.47471000       1.50408000       3.49594000       0.28007125      -0.66696403       1.00452636
O        5.27822000       4.22575000       3.80767000       0.07413164       0.41112110      -0.67200472
O        6.59446000       1.59988000       1.15138000       1.56624252      -0.72689329       1.45929522
O        9.59292000       0.07753000       1.08724000      -5.73672752      -1.01230052      -2.72556807
O        2.39189000       5.78195000       3.30206000       0.51759270       0.62071359       0.18140702
O        4.56632000       2.96475000       1.36636000      -2.85888694      -0.93385281      -0.76288829
O        7.58502000       2.90309000       3.53748000       0.92761532       0.22662131       1.93776002
O        2.28811000       2.98116000       3.43689000       0.91060446       0.39056729       0.80416505
O        9.28255000       2.85317000       0.94523000       0.62953565       0.94669869      -0.51897585
O        7.85088000       0.00914000       3.85281000      -0.42712073      -2.47199773      -1.10063610
O        4.16759000       0.05833000       0.96631000       0.05347591      -0.41339517       1.77669821
Zn       2.57206000       2.80661000       1.62310000       0.01414420       0.21789313      -1.89656769
Zn       9.42063000       3.18947000       2.92769000      -0.83489166      -2.16058852      -0.47875325
Zn       7.60735000       5.66186000       1.88134000       0.99659092       1.58469397      -0.26409633
Zn       4.33062000       0.08810000       3.06504000      -0.77948173      -0.94986905       0.17489734
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.05865749 magmom=11.9998898 free_energy=-166.07031585 stress="-0.017972090777121894 -0.001822847532590834 -0.0029286152844104716 -0.001822847532590834 -0.015119803457064653 -0.011994984292308556 -0.0029286152844104716 -0.011994984292308556 -0.027016193644360538" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.03886000       5.74444000       1.96839000      -1.05602791       3.48037288       0.88800223
Cr       5.95703000       2.94636000       2.59537000       0.15719315      -1.73410834      -1.27165101
Cr      11.73271000       1.59662000       4.52959000       1.59388447      -0.62777566       0.64298312
Cr       1.80914000       4.36034000       4.51677000      -1.89911604       0.77848771      -0.10299198
Cr       5.06314000       4.36694000       0.23149000      -0.21576896      -0.06334758      -1.50189727
Cr       5.23457000       1.30682000       0.18592000      -0.28119967       0.94665877       0.56547343
O        1.44150000       1.58757000       0.83476000      -0.46487203      -2.59336337      -0.11281499
O       10.35625000       4.82240000       3.23538000      -0.52677551      -2.28718663       0.57536229
O       10.61615000       1.52034000       3.21530000      -1.40292768       0.03050729      -1.26221316
O        1.67250000       4.53063000       0.86184000      -0.50749268      -0.25519381      -0.07297967
O        6.46540000       4.35570000       1.43891000       0.04229405      -0.94851206       0.07271083
O        5.56344000       1.37094000       3.44193000      -0.41910529      -0.04741914       0.64719365
O        5.29429000       4.10471000       3.78221000      -0.44306928       1.31055553       0.36592652
O        6.71565000       1.73853000       1.19635000      -0.21135612      -1.49917147      -0.05788979
O        9.32140000       0.07881000       0.83710000       1.33105228      -0.88430065       1.12915728
O        2.38596000       5.76095000       3.35043000      -0.54139340       0.95212697      -0.07414444
O        4.39313000       2.82602000       1.34002000       0.73654089       0.20818363      -0.33912434
O        7.61873000       2.84526000       3.67329000      -0.38698724       0.65150225       0.08580494
O        2.46164000       3.07262000       3.48189000      -0.23719788      -0.89259418       0.10350492
O        9.32096000       2.85403000       0.94407000      -0.18527415       1.79158067      -0.00473259
O        7.63669000       5.68531000       3.84384000       0.37983709      -0.44916000      -0.42955542
O        4.22068000       0.01340000       1.08139000       0.55927311       0.15379168       0.32898603
Zn       2.49383000       2.91233000       1.56710000       0.64543949       0.08687690      -0.14654154
Zn       9.42481000       3.07561000       2.97049000      -0.32936398      -0.14229432      -0.32325821
Zn       7.65432000       5.67810000       1.80353000       0.60703300       1.92067196       0.43818824
Zn       4.15019000       0.04996000       3.10721000       3.05538030       0.11311099      -0.14349906
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.14119931 magmom=11.9996001 free_energy=-166.14679849 stress="-0.023503816677337953 0.007479291380507454 -0.007709690604418037 0.007479291380507454 -0.01796930656473102 -0.006886118088835365 -0.007709690604418037 -0.006886118088835365 -0.024963921867758164" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.07365000       5.83483000       2.04029000      -3.87873863       1.30549679       0.57459218
Cr       5.91046000       2.86366000       2.52073000       0.64001039      -0.39381053       1.49540673
Cr      11.73053000       1.62562000       4.57759000      -0.42842815       0.18234601      -1.53181337
Cr       1.84246000       4.38120000       4.57120000      -2.12880264       0.16402212      -2.41528290
Cr       5.07734000       4.33568000       0.19289000      -0.65256948       0.80857166      -0.81041347
Cr       5.24265000       1.39617000       0.23335000      -1.41299113      -3.27788527      -1.41346716
O        1.36927000       1.52994000       0.73388000       1.76569126      -1.23225067       1.59335323
O       10.37606000       4.59685000       3.16780000       1.12071464       0.36414236       0.46659790
O       10.55479000       1.49708000       3.09326000       0.06347263      -0.48802464       0.49689524
O        1.59911000       4.54949000       0.89473000       0.98458630       0.25332100      -0.10044269
O        6.48921000       4.23213000       1.41099000       0.74295405       0.03338601      -0.04495314
O        5.58789000       1.30397000       3.56096000      -0.81515057       1.01768767      -0.44343694
O        5.28260000       4.15183000       3.73316000      -0.46717021      -0.08871079       0.06195342
O        6.72335000       1.57806000       1.19300000       0.83734141      -0.13578251       0.80140359
O        9.30852000       5.83801000       0.78409000       1.22565693       0.42851246       1.19011728
O        2.29741000       0.04492000       3.38836000       1.73757580       0.23019619       0.59689553
O        4.37747000       2.73088000       1.25242000      -0.01844889       1.00389575       1.00610282
O        7.54324000       2.90061000       3.77528000       0.69591602      -0.55681164      -1.76864932
O        2.60145000       3.01740000       3.53528000      -1.18081422       0.33854910      -0.39344589
O        9.34238000       3.08663000       0.90238000      -0.44465903      -1.00253186       0.10080491
O        7.51554000       5.56737000       3.78879000       1.44963919       1.45632210      -0.63984332
O        4.40832000       5.81841000       1.17521000      -0.40968652       0.72556041       0.27841028
Zn       2.45351000       2.99442000       1.51168000       0.51514083      -1.04023338       0.44568547
Zn       9.41094000       2.97651000       2.98789000      -1.20981709       0.37478754      -0.36218495
Zn       7.71307000       5.77582000       1.76131000      -1.05407959      -0.32369928       0.81379796
Zn       4.13889000       0.01709000       3.14253000       2.32265670      -0.14705663       0.00191664
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.80676842 magmom=11.9998517 free_energy=-166.80774052 stress="-0.01954815206600723 0.003483774396366476 -0.008355370429332381 0.003483774396366476 -0.03186848421524539 -0.0024019252621964114 -0.008355370429332381 -0.0024019252621964114 -0.013267454033492287" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.89056000       0.13930000       2.15201000       1.40180153      -2.52164525      -0.66111878
Cr       5.88977000       2.75702000       2.51435000       1.82358420       2.16659781      -0.52544698
Cr      11.74865000       1.71465000       4.55416000       2.32040584      -1.98649058       0.64568890
Cr       1.76815000       4.36032000       4.49396000       0.69715897       2.69083349      -0.17083208
Cr       5.07660000       4.38234000       0.11232000       1.15775546      -0.91828388      -1.08064275
Cr       5.19506000       1.31014000       0.22288000       0.38074706       0.41755121      -1.08403282
O        1.48577000       1.21537000       0.82911000       0.50796090       2.68219327       0.03950361
O       10.61467000       4.42477000       3.21345000      -1.35448267       0.40558069      -0.20091099
O       10.50401000       1.42594000       3.20007000      -1.67465957       0.92280417       1.26495092
O        1.57126000       4.62943000       0.85780000       0.02332405      -1.01843996       0.51903317
O        6.54615000       4.05173000       1.29468000       0.20908932       0.94724093       0.03144916
O        5.48998000       1.46759000       3.65910000      -0.98143418      -1.35779610       0.45733459
O        5.29621000       4.16078000       3.68930000       0.05918135       0.17753731       0.18672354
O        6.74180000       1.41409000       1.22748000      -1.14029544       1.94866882      -0.42930046
O        9.56081000       0.04678000       0.97845000      -2.48411675       0.00765141       0.34689932
O        2.37986000       0.19425000       3.44939000      -0.06477754      -0.67193364      -1.01715180
O        4.43253000       2.78169000       1.29022000      -1.14805230       0.14481328      -0.41124149
O        7.51624000       2.89012000       3.59381000       0.56057800      -0.50221612       0.59075736
O        2.54036000       2.98829000       3.50506000      -0.01552842      -0.06574782       0.05147910
O        9.25226000       3.13078000       0.88519000       0.41042239      -1.28351672       0.21038703
O        7.61592000       5.72647000       3.73052000       0.18831526      -0.42833974       0.39540923
O        4.56569000       5.81185000       1.21284000      -1.36524754      -0.08325583       0.51640152
Zn       2.43443000       3.02736000       1.48644000       0.30310137      -0.53942241      -0.04461465
Zn       9.34373000       2.90297000       2.98202000      -0.70514047       1.19355156      -0.46667588
Zn       7.73877000       0.00757000       1.76135000       0.47638304      -2.12322614       0.42946567
Zn       4.26431000       5.82469000       3.18678000       0.41392611      -0.20470977       0.40648558
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.01781883 magmom=11.999952 free_energy=-166.0240666 stress="-0.03465494490381219 -0.00013239728831774002 -0.030822567392939454 -0.00013239728831774002 -0.00868992270842653 -0.0019264941766899614 -0.030822567392939454 -0.0019264941766899614 0.004909268795891295" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.93455000       0.18031000       2.23171000       2.21252858       0.33614044       0.43863751
Cr       5.93069000       2.75404000       2.47573000      -0.92159703       1.20873213      -0.86094620
Cr       1.72844000       1.76157000       4.55220000       0.22128257      -3.70134343       0.65538465
Cr       1.75431000       4.35503000       4.42699000       0.62881707       2.18392707       1.89661391
Cr       5.13582000       4.40636000       0.03137000       0.80580104      -2.27322629       2.97039114
Cr       5.15391000       1.22936000       0.15227000      -1.02722861       2.88813766      -1.13094993
O        1.64121000       1.36598000       1.02014000      -2.11483928       0.01115140      -0.19098056
O       10.62085000       4.46338000       3.21086000      -2.49939795      -0.14577185      -0.74601951
O       10.28569000       1.45518000       3.56493000       0.93872505      -1.07014171      -1.01072059
O        1.44565000       4.58374000       0.85712000       0.29057974      -0.06121677       0.80372503
O        6.60200000       4.05297000       1.13084000       0.53458616       1.34828454       0.46515145
O        5.31389000       1.51558000       3.79661000       0.80347540      -0.13095002      -0.44726723
O        5.40592000       4.16655000       3.65408000      -0.55222374       0.39495493      -0.92470706
O        6.58082000       1.55014000       1.21583000       0.89266452      -0.94465012       1.10963208
O        9.42253000       0.15083000       1.16516000       1.27035755       0.03025880      -2.29591439
O        2.41653000       0.19396000       3.37286000      -0.33291167      -0.49142160       0.71256602
O        4.38667000       2.86634000       1.28549000       0.19319060      -0.31323003      -0.75582950
O        7.50503000       2.80889000       3.49930000      -0.19255913       0.20467822       1.51163780
O        2.49929000       2.96019000       3.43308000       0.49988668       0.26902330       0.46431283
O        9.22406000       2.96188000       0.94007000       1.01230706       0.79630794      -0.72994402
O        7.75115000       0.01397000       3.76610000      -0.40886023      -0.70760882      -0.60105107
O        4.50668000       5.70286000       1.20827000      -0.41818999      -0.49865225      -0.31893484
Zn       2.42739000       3.02081000       1.45983000       0.78226028       0.37605465      -0.16407330
Zn       9.24584000       2.88478000       2.94291000       1.10848624       0.93140395      -0.66715976
Zn       7.76194000       5.84125000       1.78038000      -2.63259474      -0.59214658       0.13524760
Zn       4.41496000       5.77170000       3.25275000      -1.09454616      -0.04869555      -0.31880206
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.53429031 magmom=11.9995963 free_energy=-166.53435159 stress="-0.01940384428058682 0.004815922302091303 -0.029201215548033045 0.004815922302091303 -0.02672047257101007 0.004347431774732835 -0.029201215548033045 0.004347431774732835 -0.013061095798259198" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94192000       0.20278000       2.31534000      -1.22674346      -1.12898113       0.36331180
Cr       5.93506000       2.83483000       2.38486000       0.19805635       0.64961156       1.01947911
Cr       1.87045000       1.68139000       4.57590000      -2.42111341      -1.85605717      -2.62307928
Cr       1.76106000       4.35683000       4.47354000      -2.22860836       2.01134318       0.49392461
Cr       5.24408000       4.34807000       0.06366000      -0.77303440       0.02537406       0.93929544
Cr       5.05680000       1.26676000       0.08010000       0.75939505      -0.39234132      -0.05855675
O        1.34365000       1.53477000       1.16587000       1.89506178      -0.48640308       0.80820539
O       10.26560000       4.58260000       3.19857000       0.90426386      -0.89335812       0.86587820
O       10.30364000       1.35107000       3.75788000       0.30501807       0.79090994      -2.28356562
O        1.32399000       4.55398000       0.93797000       2.10747915       0.57585074       0.74516271
O        6.68911000       4.26858000       1.09621000       0.69141184      -1.07447183       1.39977204
O        5.29978000       1.53977000       3.80918000      -0.86940533       0.15008525      -1.12878856
O        5.52363000       4.22225000       3.55484000      -0.64293139      -0.25432121      -0.42884665
O        6.47647000       1.52545000       1.29993000       0.74532975      -1.08962566       0.14141452
O        9.47149000       0.21823000       0.97356000      -0.39326239      -1.05373002       1.27590099
O        2.38499000       0.04585000       3.39414000       1.33074542       0.24310794       0.08347687
O        4.45218000       2.90671000       1.16232000      -0.91638281      -0.50018800       0.51524411
O        7.42506000       2.75108000       3.65544000       1.76359182       0.47727235      -1.43434851
O        2.55484000       2.98961000       3.43327000      -0.28172099      -0.42363368       0.36341853
O        9.41815000       2.99539000       0.90585000      -0.63323373       1.15887252      -0.07575307
O        7.77240000       5.78544000       3.76424000      -0.76364273       1.05373195      -0.36777610
O        4.36949000       5.62138000       1.07017000      -0.10870612       0.36733130       0.42565875
Zn       2.46665000       3.03815000       1.42685000       0.98007295       0.70270071       0.33389198
Zn       9.20207000       2.91120000       2.87262000       1.06357035      -0.10456503       0.27580281
Zn       7.67522000       5.78845000       1.79871000       0.48925629       0.49020342      -0.65792024
Zn       4.50025000       5.72078000       3.30492000      -1.97446757       0.56128133      -0.99120307
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.3484952 magmom=12.0000548 free_energy=-166.35157824 stress="0.003483799050327523 -0.005956152034745757 0.011302626467585015 -0.005956152034745757 -0.03236101418338709 0.00879820769882501 0.011302626467585015 0.00879820769882501 -0.024048126461089853" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90500000       0.12791000       2.43254000       0.78615516      -2.45890814      -3.50729502
Cr       5.94804000       2.92430000       2.32949000       1.55536114      -3.00535304       1.54099408
Cr       1.87564000       1.57484000       4.47218000       0.26890826       0.92113565       1.48850564
Cr      11.83845000       4.40686000       4.53681000       1.32203632       0.55355985       0.18579810
Cr       5.31887000       4.32825000       0.14905000      -1.74535777       0.74256041      -1.47533278
Cr       4.99138000       1.27157000       0.03355000       0.40453943       0.52643328      -0.57077831
O        1.23942000       1.57951000       1.33961000       1.41931778       0.11956296      -1.41738699
O       10.14225000       4.59124000       3.40052000       1.41545459      -0.23558267       0.50879892
O       10.42968000       1.41786000       3.53234000      -1.27342974       1.38307593       1.31204515
O        1.47699000       4.65408000       1.07826000      -0.17816288       0.11028543      -0.45054440
O        6.78757000       4.20655000       1.23765000      -0.45890902      -1.24373208      -0.96065901
O        5.21920000       1.61943000       3.61101000       0.40818429      -0.49479113       0.62896563
O        5.57516000       4.22393000       3.46204000      -0.64572951       0.47990800       1.07920971
O        6.44205000       1.35073000       1.37266000      -0.44414350       1.19924740      -0.57392850
O        9.56966000       0.07803000       0.98137000      -2.37108236       0.30252874       1.25130966
O        2.51516000       5.80929000       3.44850000      -0.59213318       0.80058488      -0.16096065
O        4.43923000       2.87574000       1.13066000       0.10947640      -0.06417161       0.33906081
O        7.56784000       2.76290000       3.62275000      -0.85134367       0.37494567      -0.20151646
O        2.56457000       2.96568000       3.49107000      -0.26983889       0.10090214       0.11271332
O        9.48036000       3.13077000       0.89653000      -0.98090072      -1.65463258       0.29761210
O        7.62067000       5.78794000       3.74220000       0.56606242       0.70539826      -0.17040079
O        4.25792000       5.65701000       0.94226000       0.33578335      -0.82536336       0.92183143
Zn       2.55789000       3.10009000       1.41198000      -0.80252415      -0.07519460       0.65751319
Zn       9.22293000       2.93765000       2.81141000       1.51788805       0.07440169      -0.06954353
Zn       7.59099000       5.76974000       1.79759000       1.81110187       0.97825695      -0.24677108
Zn       4.48457000       5.70347000       3.30732000      -1.30671367       0.68494196      -0.51924025
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.45079745 magmom=11.9997952 free_energy=-165.45281387 stress="-0.023064020327265036 -0.0021177761464936237 0.002415203573540998 -0.0021177761464936237 -0.015451060138200714 0.013402639697287487 0.002415203573540998 0.013402639697287487 -0.0337165140713555" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94013000       5.77648000       2.42948000      -0.26758592       2.83157600      -1.95193408
Cr       6.01287000       2.86014000       2.35572000      -0.49363655      -0.37734675       1.09194831
Cr       1.84600000       1.54069000       4.37799000      -0.56390153       2.51711708       3.79659032
Cr      11.79959000       4.47491000       4.63649000       2.41548517      -2.26674252       2.31983744
Cr       5.30096000       4.35902000       0.16788000      -1.26805698      -0.77216112      -1.06158296
Cr       4.95128000       1.27274000       0.01621000       0.11011372       1.82368067      -0.84765249
O        1.40142000       1.57274000       1.25899000      -0.77763554      -0.71065415      -1.09248655
O       10.32457000       4.58915000       3.67646000      -1.82429955       0.19926906      -2.29090487
O       10.42050000       1.64840000       3.45095000       0.75057214      -2.98883235       0.45612253
O        1.56305000       4.79170000       1.13449000      -0.43534182      -1.30040586      -0.53938157
O        6.84697000       3.92701000       1.15958000      -0.19115513       2.07291985      -0.89850171
O        5.21940000       1.63549000       3.50533000       0.12279511      -1.43258124       1.63468112
O        5.53194000       4.22530000       3.56024000      -0.52922450      -0.14694757      -0.57353727
O        6.34019000       1.37258000       1.26316000       1.42543657      -0.69085911       0.22054100
O        9.32039000       5.74976000       1.28671000       2.20203295       0.64600732      -0.74226174
O        2.51673000       0.04296000       3.46154000      -1.06262923      -0.70589970      -0.13425362
O        4.45945000       2.84133000       1.15767000      -0.21314607       0.58489856       0.01945471
O        7.54853000       2.82450000       3.51517000       0.22128121      -0.06285684       0.66559265
O        2.51355000       2.93901000       3.59778000       0.95706329       1.86831367      -1.20219946
O        9.36470000       3.03967000       0.88456000       0.79714517      -0.23752661      -0.23508737
O        7.51816000       5.81813000       3.73248000       1.23953475       0.19901932      -0.74504545
O        4.25826000       5.68598000       0.93007000      -0.11520495      -0.95890405       1.56401475
Zn       2.61746000       3.16620000       1.42901000      -0.99769075      -0.58361780       0.57530264
Zn       9.32143000       2.96948000       2.74994000      -0.27689402       0.46181170       0.63324008
Zn       7.57742000       5.80544000       1.78140000      -1.38082568      -0.06381647      -0.10769135
Zn       4.40522000       5.72846000       3.27407000       0.15576814       0.09453892      -0.55480508
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.47859522 magmom=12.0000358 free_energy=-165.49295924 stress="-0.050017142342263295 0.007446604353796348 -0.047143972049900985 0.007446604353796348 -0.020734222275327317 -0.0037669562341924798 -0.047143972049900985 -0.0037669562341924798 -0.02416242618162164" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.01079000       5.73777000       2.35013000       0.22333558       2.41738974       1.62880922
Cr       6.03751000       2.75377000       2.42919000      -1.74602600       1.80274950      -2.51681984
Cr       1.80838000       1.64894000       4.46804000       0.99965077       0.84086516      -1.10660902
Cr      10.07669000       4.43934000       0.18820000       0.22977381       0.00652183      -3.58188096
Cr       5.20942000       4.37181000       0.11540000      -0.06772171      -0.00335447      -0.08130102
Cr       4.93152000       1.32836000       0.01828000       2.68400479      -0.85026074       1.10469411
O        1.38680000       1.40818000       0.85079000       1.37349530       0.24690380       2.19937886
O       10.38316000       4.61560000       3.60849000      -0.39877132      -1.07668601      -0.64625974
O       10.48887000       1.42180000       3.49799000      -1.12634001       0.26417813      -1.35912664
O        1.53698000       4.67282000       1.04777000       0.78372726      -0.69892021       0.02661564
O        6.82675000       4.01969000       0.91048000      -0.83220302       0.66872269       1.64786923
O        5.29140000       1.45101000       3.64968000      -1.14864483       0.58587879      -0.96377242
O        5.40228000       4.16472000       3.60134000       0.29802890      -0.16198863      -0.61030814
O        6.43448000       1.38216000       1.11442000       0.73895411       0.60040815       1.42662820
O        9.43389000       5.65680000       1.47996000      -2.14347410       0.78364656      -1.61530293
O        2.35023000       0.05492000       3.46811000       1.55968269      -0.20762101       0.58461915
O        4.49524000       2.90754000       1.18552000      -0.90679253      -0.88815516       0.27791967
O        7.49922000       2.85600000       3.52608000       1.84634357      -0.48270217       0.35651998
O        2.54870000       3.13398000       3.57499000      -0.58876288      -1.00054688      -0.24945812
O        9.36102000       2.90432000       0.81120000      -0.91796709      -0.13363368       1.93217526
O        7.58980000       5.79522000       3.70151000      -0.38578166       0.84967057       0.00685659
O        4.32132000       5.66070000       1.11495000       0.18907861       0.13319462      -0.04261310
Zn       2.61901000       3.20216000       1.48073000       0.11307752      -1.09351436       0.57755131
Zn       9.44334000       3.01857000       2.71547000      -0.43146882      -0.41979575       1.85499066
Zn       7.50402000       5.83823000       1.74508000       0.31906526      -1.05265454      -0.24778217
Zn       4.31510000       5.76018000       3.20492000      -0.66426420      -1.13029594      -0.60339380
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.20138724 magmom=11.9999845 free_energy=-165.20371743 stress="-0.024122892631339037 0.019935543344810243 -0.025236465577565866 0.019935543344810243 -0.04476953559850622 -0.014125708518140425 -0.025236465577565866 -0.014125708518140425 -0.017441330797878535" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.91493000       5.82894000       2.32472000      -0.83312169      -0.10889449      -0.48406369
Cr       5.98872000       2.73333000       2.41103000       0.01545539       1.31735429       0.45023735
Cr       1.83752000       1.84227000       4.51299000      -0.77608554      -5.19114283      -0.30663480
Cr      10.11382000       4.37708000       0.23120000      -1.99929933       1.88877434      -3.18817922
Cr       5.11421000       4.40768000       0.04082000      -0.60106516      -1.37160866       0.51447858
Cr       5.04823000       1.33522000       0.07998000       0.38430504       0.19289271      -0.91346018
O        1.46987000       1.27471000       0.74576000       0.71556488       0.57035199       2.31524906
O       10.43427000       4.47548000       3.44402000       1.41599738       0.79981233       1.00777287
O       10.47289000       1.24073000       3.43732000       0.05782439       2.11584046       0.26422035
O        1.59395000       4.45285000       0.90681000      -0.57138774       1.79800248       0.82813405
O        6.58842000       4.23597000       0.97585000       1.24474357      -0.96624225       1.72983987
O        5.26316000       1.41022000       3.65626000       1.16643263       0.66198172      -0.33750792
O        5.38190000       4.06822000       3.55005000       0.04492936       1.06861557      -0.18534502
O        6.60399000       1.55122000       1.16719000      -0.11420477      -0.21309905      -0.03860339
O        9.38252000       5.68387000       1.32159000      -0.25848142       0.11791708      -0.45180936
O        2.37552000       0.02124000       3.53638000       0.17708882      -0.11038165      -0.18241886
O        4.43281000       2.85999000       1.23895000       0.19617527      -0.56933550      -0.58470483
O        7.64882000       2.79978000       3.54896000      -1.18704337       0.09032904      -0.21315109
O        2.45630000       3.14040000       3.52947000       0.25281849       0.37054132      -0.34728650
O        9.22893000       2.81544000       1.00132000       0.29938838       1.30118823      -1.32387271
O        7.56920000       5.81056000       3.72935000      -0.00650432       0.79493727      -0.84187340
O        4.44685000       5.68504000       1.19192000      -0.66750314       0.37481901      -0.94783692
Zn       2.62689000       3.16899000       1.56299000       0.49760050      -1.98877984       0.47765957
Zn       9.53886000       3.04356000       2.78207000      -1.32490957      -1.65706540       2.00196395
Zn       7.42450000       5.81764000       1.70311000       1.24227868      -0.67180097       0.35044048
Zn       4.20836000       5.73635000       3.11264000       0.62900329      -0.61500718       0.40675178
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.55452923 magmom=11.9999282 free_energy=-165.55696038 stress="-0.025448918059758522 0.011166670570356136 -0.002181264215586287 0.011166670570356136 -0.050709925606973384 -0.015560327579584666 -0.002181264215586287 -0.015560327579584666 -0.04465807385472492" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92761000       0.02238000       2.26430000      -0.72980372       0.75891836      -0.70534011
Cr       5.94158000       2.76395000       2.41612000       0.92307020       0.96378299       0.09793637
Cr       1.83564000       1.85454000       4.56737000       0.26080348      -5.28369393       0.06940733
Cr      10.04677000       4.32051000       0.08811000       1.64254144       4.08146189       1.37801859
Cr       6.80135000       4.41702000       4.62862000       1.91096065      -1.51633683       0.40124329
Cr       5.19463000       1.35673000       0.11651000      -0.65981036       0.31493652      -0.81364075
O        1.48147000       1.39856000       0.94938000      -0.21253898       1.10605567       0.33127301
O       10.68042000       4.47067000       3.46773000      -3.58189271      -0.18968514      -2.01386170
O       10.58825000       1.49112000       3.49999000      -0.78185876      -0.82040444      -0.44584731
O        1.55372000       4.54857000       0.94238000      -0.03948379      -0.79492147       0.47803270
O        6.43926000       4.22581000       1.30126000       0.08031159       0.09561221      -0.89111889
O        5.38740000       1.51651000       3.54836000      -0.63801228      -1.34530887       0.48667589
O        5.40689000       4.17509000       3.54995000      -1.97999216       0.88637645       0.18332361
O        6.71297000       1.68517000       1.17809000       0.18100376      -1.61461412      -1.13503962
O        9.32040000       5.77829000       1.06387000       0.81297844       0.05327033       1.24778389
O        2.36547000       0.05439000       3.57151000       0.75841151       0.47494332      -0.47297621
O        4.43438000       2.73696000       1.20538000      -0.29418572       1.06530916      -0.16304266
O        7.57618000       2.76525000       3.52592000       0.50632181       0.97059523       0.30206790
O        2.44613000       3.07523000       3.44012000       1.12415393      -0.15099698       2.41286923
O        9.17246000       2.88183000       0.96124000       0.76084118       0.95684253       0.47304373
O        7.50693000       5.79855000       3.67234000       1.34650906      -0.80848872      -0.59541983
O        4.45635000       5.81400000       1.04530000      -1.11682108       0.54601143       1.16709533
Zn       2.65293000       3.05532000       1.64188000      -1.05243331      -0.24748768      -2.14194964
Zn       9.55977000       2.99455000       2.94892000      -1.65413727      -0.28286719       0.01244601
Zn       7.41463000       5.76994000       1.68333000       1.18360954       0.42526015       0.09790756
Zn       4.15483000       5.68261000       3.04257000       1.24945356       0.35542911       0.23911229
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.67043041 magmom=11.9999784 free_energy=-166.67137422 stress="-0.02343535805762271 0.006222977991665874 -0.01666845816703107 0.006222977991665874 -0.027193945008537727 0.0014633352338079505 -0.01666845816703107 0.0014633352338079505 -0.023758613673312192" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.89315000       0.07017000       2.17893000       0.12214178       0.42447368       1.34641365
Cr       5.93550000       2.81818000       2.43702000      -0.43780648      -0.18424947      -0.18552901
Cr       1.81943000       1.73633000       4.65441000      -1.15102604      -2.70795834      -1.71189866
Cr      11.82382000       4.29971000       4.63804000       0.68682199       3.95684424       0.16162466
Cr       6.80764000       4.39340000       4.61361000      -0.46074103       0.94255910       0.58683498
Cr       5.29047000       1.37967000       0.08330000      -2.06361250      -1.35451814      -0.87641166
O        1.35269000       1.65638000       1.20013000       1.18392249      -1.31471493       0.78938337
O       10.46772000       4.57025000       3.28396000      -0.18163759      -0.04687812       1.40883471
O       10.64500000       1.55781000       3.48629000      -1.65669138      -0.85882376      -0.37153647
O        1.46295000       4.60583000       1.06939000       0.80487339      -0.71384084      -0.86991980
O        6.33848000       4.19959000       1.35582000       1.34040414       1.50493553      -1.29118986
O        5.44688000       1.45588000       3.48718000       0.00841962      -0.25689472       0.01085756
O        5.23507000       4.32656000       3.63489000       1.33076556      -2.28853643       0.27148913
O        6.79927000       1.57093000       1.04214000      -0.34296958       0.59594755       0.77396676
O        9.48148000       0.03759000       1.03438000      -1.02065444       0.49597804       0.47570420
O        2.38350000       0.17604000       3.48276000       0.61684829      -0.74450213      -0.05264288
O        4.45163000       2.77749000       1.12859000      -0.29344911       0.60526244       0.37936662
O        7.54195000       2.91573000       3.54241000       0.46128766      -0.32720657      -0.02626490
O        2.68182000       3.05000000       3.65141000      -0.24110638      -0.15914126      -0.28990314
O        9.25569000       3.09058000       1.02965000       0.21157687      -0.30206860      -0.19125800
O        7.62632000       5.71483000       3.63304000       0.52425435       0.03393215       0.31692604
O        4.32157000       0.06864000       0.98687000       0.60954418      -0.12344093       0.11291236
Zn       2.62733000       2.93893000       1.63100000      -0.15376755       0.87268265       0.33462262
Zn       9.48451000       2.93220000       3.10263000      -1.24971242       0.65364885      -0.74520452
Zn       7.46581000       5.74347000       1.66902000       1.29472353      -0.27459531       0.00524326
Zn       4.16756000       5.66005000       2.98981000       0.05759063       1.57110533      -0.36242104
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.46969977 magmom=12.0001107 free_energy=-166.47059626 stress="-0.02132339870428348 -0.0019615428593826104 -0.018074290689337715 -0.0019615428593826104 -0.008405834740788648 -0.0005552094372440864 -0.018074290689337715 -0.0005552094372440864 -0.007099016495647519" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.85424000       0.09649000       2.17489000       0.78765123      -1.42160559       1.84408143
Cr       5.91910000       2.87018000       2.44322000       0.46963800       0.19720785      -1.52489550
Cr      10.15302000       1.66857000       0.00168000      -0.78126282      -0.28908790      -1.25787559
Cr       1.73576000       4.33201000       4.55353000      -0.89379800       2.20577948       1.35582309
Cr       6.81295000       4.43534000       4.64699000       0.27182854      -0.23767079      -0.42770241
Cr       5.27147000       1.31296000       0.00716000      -0.69649842       1.34324856       0.41335164
O        1.28003000       1.64407000       1.32099000       1.24838079      -0.62900902      -0.12811253
O       10.28348000       4.66005000       3.37871000       1.48816349      -0.55846836       0.72021119
O       10.53361000       1.42728000       3.52711000      -1.22761156       1.01370613       0.28082666
O        1.46339000       4.57687000       1.06942000       0.53637242       0.56278452       0.25937643
O        6.43623000       4.33190000       1.16384000       0.60292975      -1.28930073       1.83389524
O        5.51003000       1.38836000       3.42260000      -0.09267513      -0.18677116      -0.40082363
O        5.26130000       4.09322000       3.71493000      -0.66916230       1.23271574      -1.23397725
O        6.75464000       1.56788000       1.01257000      -0.33973895       0.31585562       0.73899635
O        9.50520000       0.19063000       1.07295000      -1.39444082      -0.85459435      -0.15801625
O        2.42287000       0.20033000       3.42864000       0.21488225      -1.08762164       0.30387745
O        4.45531000       2.89816000       1.13049000      -0.36274066      -0.53868543       0.52273571
O        7.52971000       3.01652000       3.54630000      -0.59625731      -1.37265921      -0.16813963
O        2.83781000       2.98962000       3.83791000      -1.46737024      -0.50358895      -1.43928984
O        9.32740000       3.18271000       1.11116000       0.38166470      -0.56573225      -1.47145275
O        7.78204000       5.69568000       3.70265000      -0.74017441       0.27242549      -0.82845196
O        4.31336000       0.08430000       0.93280000      -0.15583890      -0.19154986       0.75448474
Zn       2.60330000       2.88679000       1.61541000       0.30925730       1.06703172       0.39401002
Zn       9.35184000       2.90975000       3.20276000       0.99403846       0.55036975      -0.80546271
Zn       7.57564000       5.71671000       1.65861000       1.16821590       0.74393275       0.10911463
Zn       4.21119000       5.70458000       2.93136000       0.94454666       0.22128764       0.31341547
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.04203358 magmom=12.0000099 free_energy=-166.05461929 stress="-0.04930139771391677 -0.00764540313531955 -0.005328953187281461 -0.00764540313531955 -0.026597601404720235 0.005986475308328254 -0.005328953187281461 0.005986475308328254 -0.02424230260619217" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00038000       0.00252000       2.29225000       0.49008353       1.26904249      -0.29953851
Cr       5.91710000       2.92947000       2.34936000       0.37040466      -0.83618923      -0.14432693
Cr      11.77122000       1.71495000       4.60728000       2.24466876      -2.62918400       0.90252175
Cr       1.79583000       4.39509000       4.51547000       2.21369151       0.80238747       1.99182641
Cr       5.07710000       4.48675000       0.04369000      -0.11863369      -2.97212110       0.10937075
Cr       6.96069000       1.27454000       4.58249000      -0.57673781       2.81614209       0.68296957
O        1.33604000       1.42892000       1.24548000       0.46378131       0.57650615       0.22397540
O       10.43968000       4.64818000       3.69897000      -2.58960501      -1.19122259      -2.05556925
O       10.31658000       1.43054000       3.72105000      -0.84426279      -0.38011175      -1.93645902
O        1.51995000       4.64137000       1.12548000      -0.19352865      -1.24819635       0.31928727
O        6.60293000       4.23334000       1.17737000      -0.00427475       0.52089084      -0.17331024
O        5.58910000       1.31872000       3.31874000      -1.23648624      -0.01928008       0.48493693
O        5.25950000       4.03583000       3.59569000      -0.42664157       1.98798954       0.12765748
O        6.57482000       1.63850000       1.09462000       0.81618884      -1.35927430      -0.06709089
O        9.41931000       0.21085000       1.09532000       2.19527214      -0.97433324       0.12899587
O        2.42268000       0.04503000       3.46998000       0.66075643       0.38027434      -0.44121458
O        4.42213000       2.93678000       1.22554000      -0.76535557      -0.14014843      -1.21457526
O        7.38720000       2.88647000       3.54397000       1.82490067       0.68002278       0.12821546
O        2.67920000       2.87901000       3.73170000      -0.48544277       1.25670539      -1.08538027
O        9.45337000       3.06111000       0.93643000      -1.15575586       1.15050342       2.13658727
O        7.78345000       5.80062000       3.67531000       0.15234149      -0.66101995      -0.70145762
O        4.30281000       5.84708000       0.95910000      -0.32606170       0.00355342       0.16360762
Zn       2.59413000       2.89936000       1.61720000      -0.99651988       0.10493922       0.07273434
Zn       9.23869000       2.92809000       3.27094000       0.83448157       0.85120001      -0.59989954
Zn       7.74909000       5.72481000       1.65515000      -2.21312833       0.33101506       0.33698763
Zn       4.32537000       5.77998000       2.88150000      -0.33413631      -0.32009119       0.90914838
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.58184029 magmom=11.9999658 free_energy=-165.59920215 stress="-0.022890365327942253 -0.012639583618370573 -0.008405561787111555 -0.012639583618370573 -0.026858345216966985 0.011532237426342054 -0.008405561787111555 0.011532237426342054 -0.01721156402608768" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.02556000       5.75947000       2.43105000      -0.10900902       1.59635122      -0.55111308
Cr       5.92537000       2.94849000       2.23365000       0.20640562      -0.36000777       2.31206837
Cr      11.68182000       1.72390000       4.58657000       1.68746663      -1.64818382       1.49971188
Cr       1.94517000       4.45752000       4.57765000      -1.38898131      -0.68928761       1.30409504
Cr       5.10217000       4.42113000       0.08313000      -0.38170740      -0.18767967      -1.75522234
Cr       6.86072000       1.30266000       4.54494000      -0.39164707      -0.09801752       0.79741903
O        1.45935000       1.31893000       1.08715000       0.01086681       0.88987357       0.24297859
O       10.31907000       4.43927000       3.69637000       1.16821441       1.17708592      -0.35053082
O       10.14553000       1.39385000       3.74423000       1.30301437      -0.79799158      -0.34603951
O        1.50297000       4.52811000       1.23667000       0.36198737      -1.10638170      -1.00998805
O        6.75707000       4.18340000       1.18976000      -0.84352566       0.58529851      -1.05631955
O        5.51916000       1.38578000       3.34686000      -1.08740831       1.68912321       0.26522877
O        5.26361000       4.31300000       3.47459000       1.37084951      -2.15578889       0.14675082
O        6.45507000       1.49799000       1.10470000       1.25580526      -0.40457425       0.53304989
O        9.68259000       0.06440000       1.13728000      -2.47437760      -0.11679580      -0.79097042
O        2.48947000       5.81420000       3.45990000       0.47912293       1.08485459      -0.01982517
O        4.36565000       2.96236000       1.11335000      -0.04893623      -0.68996217      -0.04345804
O        7.39656000       2.83422000       3.56640000      -0.20732334       1.19298810      -0.73323827
O        2.35807000       2.87874000       3.45730000       0.17528406       0.34142092       2.30745142
O        9.45865000       2.97311000       1.10023000       0.29404787       0.24745422      -0.44252285
O        7.71624000       5.80737000       3.60585000      -0.20619021      -0.29972808       0.49315995
O        4.23655000       5.77816000       0.95338000       0.29430968       0.26666051      -0.14310522
Zn       2.52491000       2.92358000       1.61362000      -0.41677116      -0.79956924      -1.30575770
Zn       9.17232000       3.00863000       3.31200000       1.69841496       0.14325830      -0.94199803
Zn       7.84679000       5.75885000       1.65684000      -1.01877540       0.32729634      -0.28682901
Zn       4.44233000       5.84665000       2.87286000      -1.73113679      -0.18769730      -0.12499567
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.89889655 magmom=12.0001754 free_energy=-164.90681617 stress="-0.039107614982369365 -0.00910070111541101 -0.004161222173290123 -0.00910070111541101 -0.04400495897561908 0.003529985462636455 -0.004161222173290123 0.003529985462636455 -0.01967941138989812" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.07406000       5.73689000       2.51265000      -0.02318845       1.91017725      -3.40724351
Cr       5.93420000       2.96212000       2.20690000       0.88863017      -1.31497492      -0.06254830
Cr       9.95971000       1.68152000       0.00913000       1.76845026      -1.54441983       2.85380797
Cr       0.25137000       4.44182000       0.02902000      -3.10064231      -0.31142560      -1.74932067
Cr       5.09897000       4.35397000       0.03365000      -0.31228454       0.59449317      -0.59935051
Cr       6.77110000       1.28005000       4.57784000       0.43300144       1.21005440      -0.36561622
O        1.46930000       1.32750000       0.99148000      -0.50537426      -0.24040956       0.61844301
O       10.38684000       4.53706000       3.54061000      -0.41537411      -0.95159900       1.53973718
O       10.30233000       1.19447000       3.70380000      -0.74604885       0.86331208      -0.47816013
O        1.46700000       4.35931000       1.23492000       2.01442513       1.86250647       0.97886869
O        6.73335000       4.21899000       1.03033000      -0.45879676      -0.22122886      -0.18591164
O        5.30001000       1.77241000       3.48415000      -0.90596132      -1.85171876      -0.14392089
O        5.51366000       4.28908000       3.40704000      -2.18461068       1.36085100      -0.48936601
O        6.48359000       1.32189000       1.09583000       0.09289765       1.57467846       0.73924412
O        9.66430000       5.78438000       1.11066000      -0.85308182       0.88554193       0.95403132
O        2.56069000       0.06626000       3.42670000      -0.02567452      -0.45859305       0.57879982
O        4.35659000       2.88293000       0.99034000      -0.40367144      -0.09777243       1.68651932
O        7.35986000       2.93477000       3.49233000       1.90731062      -1.28231212      -0.21662121
O        2.10663000       2.94038000       3.56673000       1.79583726       0.95340021      -0.74017093
O        9.44245000       2.93442000       1.23544000      -0.01846051       0.01081325      -1.27627756
O        7.56295000       5.74264000       3.66241000       0.61091322       0.55220272      -1.34076527
O        4.22473000       5.79230000       0.86564000      -0.54847023      -0.74160301       1.58831873
Zn       2.43274000       2.88883000       1.55956000       1.35903690      -2.08433007       0.26831637
Zn       9.18879000       3.08807000       3.30281000       1.52711465      -0.85855103      -0.78720257
Zn       7.86342000       5.80581000       1.64454000      -1.55175174      -0.09560672      -0.06771222
Zn       4.48628000       0.05019000       2.87295000      -0.34422576       0.27651402       0.10410109
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.2645242 magmom=11.9997968 free_energy=-166.27501073 stress="-0.0435920964850469 -0.0018160398062400688 -0.026795963143291426 -0.0018160398062400688 -0.01540924992880785 -0.001355996774509918 -0.026795963143291426 -0.001355996774509918 -0.007242432981081732" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.98512000       5.80493000       2.43688000      -1.04754893       0.47358401       0.61178584
Cr       5.95999000       2.93023000       2.17308000      -0.36848379      -1.02570576       1.30083369
Cr      10.10715000       1.60179000       0.20359000      -3.32340562      -0.50439047      -3.85813748
Cr       0.14426000       4.39843000       0.05592000      -0.37482197      -0.19922220      -0.45885491
Cr       6.83562000       4.33799000       4.60570000      -1.88356148       0.63358506      -0.13472140
Cr       6.71997000       1.28928000       4.63128000      -0.37059611       1.05460654      -1.48156191
O        1.35324000       1.29091000       1.01822000       4.43595143      -0.43981984       2.66161961
O       10.47546000       4.54898000       3.66355000      -0.42365984       0.11609277      -0.10879529
O       10.49664000       1.22576000       3.64938000      -0.79772273       1.25823116      -0.63678627
O        1.60705000       4.56730000       1.26701000       0.19717585      -1.41670575      -0.94967661
O        6.61252000       4.18139000       0.84848000       0.95984086       0.28463596       1.13255312
O        5.02074000       1.83493000       3.58570000       1.87253331      -0.73312140       0.01504806
O        5.46319000       4.36287000       3.28101000      -0.15363750      -0.57732258      -0.12062246
O        6.47060000       1.43154000       1.15038000      -0.02829170       0.06876883       0.24637462
O        9.53489000       5.81764000       1.23786000       0.97349727      -0.20040788      -0.13066348
O        2.55618000       0.05574000       3.51296000       0.10850983      -0.50008544       0.47742971
O        4.32208000       2.77018000       1.16310000       0.12845353       0.92179926      -0.92805063
O        7.48891000       2.81901000       3.38541000      -0.97247713      -0.10514479       0.78138322
O        2.21313000       2.99461000       3.63323000       1.57743329      -0.43977692      -0.19251042
O        9.42663000       2.90677000       1.11932000      -0.43460777       1.43652561       1.34863757
O        7.47061000       5.81109000       3.55840000       0.15351318       0.27480950       0.29687748
O        4.18146000       5.72800000       0.94261000       0.58276262      -0.76538924      -0.22250415
Zn       2.40737000       2.75640000       1.51139000       0.83264221       1.12436200       0.77527655
Zn       9.29331000       3.11942000       3.25287000       1.63758518      -0.70224747      -0.44936700
Zn       7.77456000       0.00544000       1.62972000      -2.14707096      -0.15765457      -0.24032292
Zn       4.50774000       0.11792000       2.87955000      -1.13401302       0.11999362       0.26475546
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.10214906 magmom=11.9999042 free_energy=-166.10263153 stress="-0.014755633369681487 -0.02677703194082209 -0.030576772038739763 -0.02677703194082209 -0.029957732803536863 0.008940338757937767 -0.030576772038739763 0.008940338757937767 -0.0018457183818619358" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.03590000       0.02888000       2.38790000      -0.72071524      -2.39301803       2.28846100
Cr       5.95213000       2.88196000       2.20246000      -0.09534634       1.01170698       0.38613125
Cr      10.14149000       1.53380000       0.22537000       0.34584856       0.61461754      -1.09242146
Cr       0.03304000       4.33924000       0.03577000       2.72346209      -0.92354389       0.91059891
Cr       6.72777000       4.36422000       4.51744000       1.00129054      -0.59637942       1.11121101
Cr       6.65726000       1.33695000       4.63275000       1.15819620       0.01209783      -1.08882447
O        1.63245000       1.19469000       1.26033000      -1.04028903       0.22963111      -2.39351923
O       10.46798000       4.53331000       3.83069000      -1.23315629       1.49979619      -1.93826554
O       10.59838000       1.50196000       3.57868000      -0.56350952      -0.82425520      -0.19354677
O        1.68567000       4.57799000       1.17216000      -1.06667251      -1.35074030       0.91554885
O        6.60417000       4.16938000       0.85457000      -0.37320343       0.33155116       0.50055489
O        5.14699000       1.72379000       3.67920000      -0.00747376       0.37102072      -0.59129120
O        5.37416000       4.31853000       3.19946000       0.13239183       0.18832214       0.84571681
O        6.40718000       1.52530000       1.14826000       0.64663525      -1.61694527      -0.39518635
O        9.57239000       0.01276000       1.35537000      -1.10687450      -0.01732706      -0.61039955
O        2.49208000       5.78544000       3.65325000       0.94517839       1.38597515      -0.55747455
O        4.34620000       2.82243000       1.18355000      -0.35088754       0.42301088      -1.25730770
O        7.45554000       2.67221000       3.40781000       0.64393191       1.62827913       0.43748744
O        2.57849000       2.96126000       3.67074000      -0.78796579       0.25369046       1.25201456
O        9.39648000       3.03506000       1.18404000       0.86760084      -1.40833700      -0.03247270
O        7.41120000       0.05553000       3.56283000       0.20584366      -0.50703956       0.09406578
O        4.26057000       5.63533000       0.92309000      -0.41838020       0.74770522       0.77951891
Zn       2.44525000       2.69495000       1.51321000       1.48828535       4.22035258       1.35338593
Zn       9.45749000       3.10284000       3.18475000      -0.96055852      -1.12409540      -0.16818172
Zn       7.58201000       0.03793000       1.60354000       0.25083610      -0.72627499      -0.46342085
Zn       4.48062000       0.18099000       2.89692000      -1.68446804      -1.42980097      -0.09238326
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.48114963 magmom=12.0000232 free_energy=-166.48145147 stress="-0.014600880574776641 -0.01302022514820109 -0.01830376186325637 -0.01302022514820109 -0.032774951674042055 0.005938525563585605 -0.01830376186325637 0.005938525563585605 -0.021715601631128234" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.04537000       5.83407000       2.45438000      -1.22637501      -0.01741737      -1.83415678
Cr       5.95655000       2.90156000       2.24288000       0.04674064      -0.06388151      -1.84343115
Cr      10.15313000       1.52262000       0.15377000       1.61937894      -1.62294334       1.49015723
Cr       0.06104000       4.20066000       0.03238000      -0.33407983       3.79238815       0.77743312
Cr       6.67946000       4.37175000       4.48436000       1.58290449       0.05772198       1.95483187
Cr       6.67849000       1.35331000       4.60505000       1.22936234      -0.15719621      -0.42035424
O        1.74749000       1.13868000       1.16175000      -0.96867642       0.96172044       0.31318125
O       10.42096000       4.75928000       3.76239000      -0.07730077      -1.40701769      -0.04960974
O       10.64644000       1.59547000       3.55646000       0.09695752      -1.21606474      -0.28189270
O        1.47522000       4.38210000       1.21288000       0.74772799       1.18926004       2.16630954
O        6.52585000       4.19706000       0.99138000       0.32301242       0.19676688       0.19855903
O        5.23337000       1.69000000       3.60071000      -0.79668254       0.25614508      -1.00446453
O        5.31388000       4.26753000       3.31650000      -0.97140636       0.81908461       0.20362764
O        6.37798000       1.44862000       1.07864000       0.51342486       1.43347213       0.93131286
O        9.49002000       0.06499000       1.34823000       0.16764469       0.28907117      -0.55465957
O        2.52649000       5.84717000       3.67414000       0.40937041      -0.03177757      -0.52088441
O        4.37706000       2.96295000       1.01744000      -0.64199489      -0.74495244       1.06825763
O        7.47058000       2.81266000       3.47767000       0.81580398       0.69705174      -0.60877428
O        2.77467000       2.98079000       3.91501000      -0.49203202      -1.63898618      -1.78840981
O        9.52580000       2.97082000       1.21012000      -0.85019704      -1.41235041      -0.55034473
O        7.40396000       5.84129000       3.61791000       0.63931071       0.23013688      -1.34478435
O        4.30510000       5.75376000       0.95297000      -1.00840246      -0.30671482       0.60840834
Zn       2.54320000       2.82104000       1.57720000       0.02233283       0.25728794       0.41184725
Zn       9.55676000       3.03776000       3.11921000      -1.52584662       0.96856529       0.41843038
Zn       7.41988000       0.02040000       1.55971000       1.67515151      -1.32155466       0.31247075
Zn       4.37925000       0.17239000       2.90894000      -0.99612937      -1.20781540      -0.05306063
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.53449946 magmom=11.9998592 free_energy=-166.5391217 stress="-0.00403482766261571 -0.011811723167293892 0.0038268277918938414 -0.011811723167293892 -0.03990311603603198 -0.008099390230473147 0.0038268277918938414 -0.008099390230473147 -0.026056357387835877" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00027000       5.79991000       2.44803000      -1.79998227       3.39479347      -0.14579650
Cr       5.97420000       2.94325000       2.22403000      -1.32358004       0.07688430       1.08387931
Cr       0.06865000       1.46173000       0.13550000       1.27447339      -0.76918195       0.44619347
Cr       0.10472000       4.17547000       0.07068000      -0.88523652       1.71492155      -0.83304561
Cr       6.71152000       4.40209000       4.52074000      -0.03844417       1.15332760      -0.18952506
Cr       6.76849000       1.34081000       4.56853000      -1.05924096       1.61067338       0.11452405
O        1.63647000       1.24411000       1.09835000       0.61944270       0.02953914       1.18425498
O       10.39607000       4.70087000       3.74852000       0.41274981      -1.48255748       1.15319310
O       10.70732000       1.46797000       3.52833000      -1.26521501       0.21617403      -0.86977706
O        1.28802000       4.36688000       1.52195000       1.69022367      -1.71657020      -1.57841216
O        6.45444000       4.24769000       1.12927000       0.17481669       0.71727388      -1.14100112
O        5.20892000       1.69677000       3.35974000       1.31368492      -0.60903411       0.96325705
O        5.15514000       4.32760000       3.53149000       1.10146838      -0.56081511      -0.36454714
O        6.41733000       1.59663000       1.09736000       1.59640050      -1.08621653      -0.97604671
O        9.46812000       0.15258000       1.23557000      -0.13367478      -1.68220760       0.74181346
O        2.53430000       0.02004000       3.59451000      -0.85567744      -1.35414578       0.57429674
O        4.37001000       2.97638000       1.02999000       0.29229040      -0.59324722       0.11231006
O        7.59151000       3.05674000       3.43061000      -0.76159186      -1.24482912      -0.22695966
O        2.83578000       2.85622000       3.86403000      -1.33199699       1.21857448      -0.74061877
O        9.51351000       2.76224000       1.12886000      -0.81790437       1.30072830       0.14254869
O        7.48921000       5.77859000       3.52867000       0.06952282       0.06749091       0.25816193
O        4.23193000       0.06633000       0.96398000       0.15189190      -0.40170091      -0.69246375
Zn       2.63634000       2.97345000       1.66749000      -1.01114627      -0.97953445       0.63025629
Zn       9.57921000       3.00870000       3.07952000      -0.61665760      -0.01836776       0.23479014
Zn       7.35119000       5.79230000       1.52747000       2.16280101       1.04831356       0.28463275
Zn       4.23882000       0.09970000       2.92000000       1.04058207      -0.05028639      -0.16591848
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.47733497 magmom=11.9998719 free_energy=-166.47752064 stress="-0.03016499961525341 0.006206191677566139 -0.032453956264844784 0.006206191677566139 -0.020937259809252613 -0.0015784813029772055 -0.032453956264844784 -0.0015784813029772055 -0.027663390424377363" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.01879000       0.04534000       2.41574000       0.18366060      -2.00141499       0.45093919
Cr       5.96099000       2.98767000       2.26917000      -0.08283717      -0.50261305      -1.14974252
Cr       0.17795000       1.40693000       0.15865000      -2.05668531       1.35685105      -1.23183992
Cr       0.09963000       4.20619000       0.07691000      -0.52602561      -1.35117755       0.39740957
Cr       6.73940000       4.49575000       4.53815000       0.38337434      -0.60217527      -1.05100480
Cr       6.82368000       1.39760000       4.48964000       1.41661770       1.73309594       2.81094787
O        1.58338000       1.38717000       1.24097000       0.91918131      -1.08330386      -0.15522290
O       10.48011000       4.38652000       3.93148000      -1.66354513       1.18607569      -1.51341807
O       10.60805000       1.37949000       3.44591000      -0.79325369       0.67313838       1.55926785
O        1.30849000       4.25843000       1.53225000      -0.40788426       1.48187940      -0.77923065
O        6.33871000       4.33462000       1.06974000       1.02071291      -0.08844242       0.99526024
O        5.45022000       1.59787000       3.35047000      -1.73933240      -0.89720226      -0.63550933
O        5.18803000       4.29251000       3.67092000      -0.53668166      -0.20598432      -1.69790829
O        6.64264000       1.67032000       0.98230000      -0.71794740      -0.53336650      -0.38898561
O        9.48404000       5.83627000       1.21843000       0.04837232      -0.29307391       0.31963985
O        2.37294000       5.65653000       3.59963000       1.83650722       1.54676422      -0.06278557
O        4.44638000       2.85732000       1.08660000      -0.99494038       0.56032320      -0.52295361
O        7.54706000       3.11244000       3.34155000       0.20550420      -0.75545358       0.76710417
O        2.66199000       2.89897000       3.65269000      -0.13953247      -0.19873599       2.21656835
O        9.35776000       2.69868000       1.04099000       1.05239737       0.13503624       0.03852465
O        7.55305000       5.84042000       3.53897000       0.30828240      -0.84647470      -0.60670369
O        4.21456000       0.09382000       0.82783000      -0.02865482       0.46772241       1.45036762
Zn       2.69061000       3.07416000       1.78839000       0.35006097      -1.03993116      -0.73962958
Zn       9.55675000       2.98312000       3.05362000      -0.91372785      -0.46365269      -0.27394070
Zn       7.40019000       5.76786000       1.51249000       1.80271799       1.46940152       0.17309309
Zn       4.14796000       0.01330000       2.91902000       1.07365884       0.25271419      -0.37024722
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.76445504 magmom=11.999948 free_energy=-165.77211339 stress="-0.01991340535481617 0.02059125170827109 -0.012798728319828446 0.02059125170827109 -0.017216372977797482 -0.01662505312098485 -0.012798728319828446 -0.01662505312098485 -0.029103635320004293" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.84878000       0.10029000       2.39289000       3.53914889      -2.33343400       3.08981641
Cr       5.96146000       2.98932000       2.27468000      -1.02605671      -1.65470531      -1.34202713
Cr       0.19227000       1.42803000       0.18246000      -0.68250940      -1.63033153      -1.18997503
Cr       0.05014000       4.13834000       0.09857000      -2.76565890       2.35845684      -0.32545454
Cr       6.76394000       4.58626000       4.50432000      -0.25483330      -0.80962306      -0.28102097
Cr       6.93781000       1.52531000       4.49072000      -0.79333584      -1.64485676       1.38708626
O        1.68429000       1.37479000       1.33767000      -1.44531727      -0.37718454      -0.79864655
O       10.38007000       4.31254000       3.89813000      -0.31541634       1.67515004      -1.09833100
O       10.39718000       1.35663000       3.59397000       0.54022671      -0.57269629       0.18471382
O        1.31393000       4.37562000       1.28645000       2.16647010       0.31806973       1.90191635
O        6.32232000       4.36242000       1.09258000       1.48127073       0.11093801       0.83376082
O        5.44481000       1.36463000       3.34701000      -0.05071103       1.66912379      -1.01438895
O        5.21287000       4.19702000       3.52916000      -0.01864396       0.17489183      -0.00723546
O        6.71343000       1.65789000       0.82159000      -0.30684984      -0.05949208       1.29510472
O        9.45986000       5.59520000       1.28078000      -1.26961277       1.45298750      -0.91794766
O        2.42385000       5.65023000       3.63140000      -0.84398805       1.14536580       0.05512660
O        4.43815000       2.82582000       1.06311000      -0.74239369       1.24776395       0.09732836
O        7.49995000       3.03656000       3.37704000       0.84396932       0.07937667       0.14112646
O        2.44388000       2.90485000       3.76170000       2.10040207      -1.88689597      -1.64631639
O        9.38192000       2.67765000       1.00434000      -0.05588315       0.22864692       1.71812970
O        7.64779000       0.01438000       3.55185000      -0.11419034      -0.37289199      -0.55438533
O        4.25135000       0.08530000       0.89398000       0.33528973       0.60971193       0.08052510
Zn       2.74815000       3.11858000       1.88027000      -0.71011427      -0.51285233      -0.93198329
Zn       9.48093000       2.92882000       3.01492000      -0.81458494      -0.06935042       0.01978055
Zn       7.54481000       5.83167000       1.50461000      -0.13899072       0.41950980      -0.18137893
Zn       4.12840000       5.78766000       2.89207000       1.34231297       0.43432147      -0.51532391
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.76278563 magmom=12.0001903 free_energy=-165.77421543 stress="-0.005123172141846298 0.01397090275154763 0.018111326456324735 0.01397090275154763 -0.012133849200903282 -0.007145695281886865 0.018111326456324735 -0.007145695281886865 -0.03774126633417419" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.81761000       0.07584000       2.47145000       2.72364744      -2.09275768       1.73541980
Cr       5.93144000       2.88853000       2.21691000       0.77318625       0.82686237      -0.28907135
Cr       0.15117000       1.35093000       0.22126000      -1.04285963       0.02654899      -1.74073749
Cr      10.05824000       4.11821000       0.13051000       1.39111439       1.56297691      -0.46454228
Cr       6.77683000       4.65903000       4.47775000       0.84747149      -3.36007008       0.02901980
Cr       6.99610000       1.57215000       4.54914000      -2.33403028      -2.13044079      -0.49712943
O        1.55631000       1.28922000       1.28906000       0.18238797       0.43443734       0.49584830
O       10.26735000       4.56841000       3.60616000       0.55127790      -2.09978284       0.18183605
O       10.29541000       1.20870000       3.75882000      -0.05139262       1.88717076      -0.36208519
O        1.52558000       4.57970000       1.21486000      -0.68382903      -1.09170491       0.27789946
O        6.50307000       4.35436000       1.18928000      -0.14118000       0.14637482      -1.14834174
O        5.41386000       1.44835000       3.18560000       0.10050487      -0.26555777       1.00992803
O        5.27427000       4.14409000       3.37599000      -0.44867291       1.59557267       1.46389611
O        6.66741000       1.63455000       0.91053000       0.70147029       0.32490243       0.97271186
O        9.41594000       5.63388000       1.24985000       1.53280529       0.61748074      -0.54148693
O        2.33654000       0.00669000       3.65536000       0.76449363      -1.32601909      -0.85045187
O        4.39105000       2.98803000       1.01409000       0.51223138       0.04507196      -0.26482854
O        7.53400000       2.97943000       3.45081000      -0.62528113       0.57137420      -0.54750584
O        2.54390000       2.68072000       3.73792000      -0.49410140       1.18779185       0.76274987
O        9.44598000       2.70795000       1.20648000      -0.07344827       0.03494079      -2.49989129
O        7.70200000       0.00072000       3.53603000      -0.35843131       0.99841924      -0.11239823
O        4.39853000       0.09844000       0.90065000      -0.73467560       1.62357016       0.01412555
Zn       2.76536000       3.12782000       1.92275000      -1.49757005      -0.18061181      -0.81697114
Zn       9.36589000       2.86045000       2.98388000       0.94837421       0.45229695       2.59594148
Zn       7.67821000       0.08771000       1.49057000      -2.63515510      -0.30047177       0.19682493
Zn       4.17685000       5.73215000       2.84288000       0.09166224       0.51162455       0.39924009
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.64817077 magmom=12.0000946 free_energy=-165.65098318 stress="-0.013688247154080556 0.008115694906038166 0.014152592139734212 0.008115694906038166 -0.04598224841978671 0.01062130432380355 0.014152592139734212 0.01062130432380355 -0.03737833536111477" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92130000       5.82463000       2.59338000       0.16032899       0.53295242      -2.57632764
Cr       5.94020000       2.84582000       2.13424000       0.83831016       4.01693831       2.68067556
Cr       0.09231000       1.27977000       0.20702000       0.74564625       3.33491020      -3.11733792
Cr       9.98398000       4.15165000       0.12684000       3.75153161       0.17287437      -1.03133435
Cr       6.83512000       4.59705000       4.48061000       0.92063618      -0.47681827      -0.42386963
Cr       6.92408000       1.51457000       4.57012000      -0.79609715       1.48396965      -1.09391391
O        1.44616000       1.33013000       1.29664000       1.02443758       0.18488898       1.27315266
O       10.34741000       4.39726000       3.46056000      -0.01108415      -1.10745104       1.53895447
O       10.26373000       1.31280000       3.74483000       0.82978801      -0.72477811      -0.34109173
O        1.59492000       4.60053000       1.19990000      -0.99814629      -0.61756697       0.05185218
O        6.62427000       4.32502000       1.05534000      -0.25268234       0.81003406       0.04235683
O        5.39500000       1.55150000       3.25189000      -0.76968398      -0.49947488       1.07408357
O        5.35111000       4.34775000       3.46885000      -0.44222645      -0.44138996      -0.76574770
O        6.71181000       1.67809000       1.11744000      -0.19628815      -0.61744018      -2.92763670
O        9.58979000       5.74213000       1.17461000      -2.81726036      -1.24639113       1.86350392
O        2.34168000       5.83060000       3.56265000       1.63617927      -0.90378180       0.76806083
O        4.47379000       3.14333000       0.94675000      -1.61826972      -1.35039259       1.15111291
O        7.43025000       3.03864000       3.42966000       0.88933218      -0.57149763      -0.30503339
O        2.58305000       2.70588000       3.80659000      -0.44609937       1.27659393      -0.37999201
O        9.43350000       2.79249000       1.07118000      -0.93923287      -0.65248151       1.25526918
O        7.63180000       0.15049000       3.55281000       0.74508308      -0.96429511      -0.87367257
O        4.44248000       0.21030000       0.83590000      -1.26477619      -0.75467625       1.83192006
Zn       2.69275000       3.12554000       1.92169000      -0.61920124      -0.43748914      -0.58900857
Zn       9.28728000       2.79989000       3.06252000       0.27110595       0.20074015       0.06002347
Zn       7.69864000       0.17555000       1.48438000      -0.30951861      -1.89007474       0.52290404
Zn       4.23969000       5.70345000       2.81041000      -0.33181239       1.24209724       0.31109645
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.93042571 magmom=11.999825 free_energy=-165.943616 stress="-0.04359697111615724 0.02771802983108415 -0.02676796334013764 0.02771802983108415 -0.0006650729614740863 -0.002326158066230597 -0.02676796334013764 -0.002326158066230597 -0.015172108776535707" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.07494000       5.74030000       2.57999000      -1.36788395      -0.18436248      -2.84641384
Cr       5.98785000       2.98635000       2.11955000      -0.70428666       0.63923764       1.32921231
Cr       0.08318000       1.39220000       0.06860000      -0.05745002      -0.01621443       2.39985023
Cr      10.10306000       4.19116000       0.07391000       0.48172134       0.47037273       2.86234217
Cr       6.93794000       4.52710000       4.50349000      -1.61545200       1.65404029       0.82030860
Cr       6.77795000       1.50314000       4.53267000      -0.56957331       0.17319075       0.10297647
O        1.45089000       1.41579000       1.44460000      -0.07071555      -0.43001359      -0.74880567
O       10.52123000       4.04604000       3.66495000      -1.46465402       2.94973168      -1.60390174
O       10.43009000       1.29504000       3.65569000       0.32165629      -1.01463117       0.32996823
O        1.42832000       4.49184000       1.22932000       0.37512254      -0.01822841       0.62275015
O        6.63652000       4.39419000       0.86019000       0.43040193       0.18601856       1.16287760
O        5.28272000       1.59652000       3.55483000      -0.12743639       0.50222503      -1.24648839
O        5.45206000       4.45670000       3.49191000      -0.43210149      -1.08932993      -1.23096183
O        6.69542000       1.72962000       0.94757000      -0.96255701      -0.41527867      -0.14646905
O        9.45571000       5.66881000       1.30825000       1.81972809       0.32348809      -0.85339397
O        2.58118000       5.63416000       3.53746000      -1.61722030       0.81745010       1.21127780
O        4.38018000       3.08316000       1.09176000      -0.11644902      -0.39438821      -0.64864315
O        7.40532000       3.06710000       3.33737000       1.29043881      -0.62432050       0.94095063
O        2.51814000       2.91826000       3.87007000       2.37575043      -1.53074994      -1.84315223
O        9.28913000       2.78738000       1.03985000       0.74057989      -0.47630201       0.97604364
O        7.60926000       0.23090000       3.50688000       0.09089463      -0.54518092       0.29865026
O        4.30313000       0.12155000       0.96966000       0.78268718      -0.52405948      -1.57023739
Zn       2.56486000       3.10236000       1.88041000       0.10291584      -0.91180679      -0.45297065
Zn       9.21969000       2.73652000       3.16026000       1.09422901      -0.40476450      -0.80545567
Zn       7.67857000       0.18048000       1.50098000      -1.36053352      -0.14065334       0.09451348
Zn       4.29638000       5.73808000       2.79255000       0.56018728       1.00452954       0.84517203
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.13246395 magmom=11.9999156 free_energy=-166.13356066 stress="-0.0419864560665046 0.02774975824313314 -0.03391440015699922 0.02774975824313314 -0.020955351834578462 -0.015494476443929397 -0.03391440015699922 -0.015494476443929397 -0.02696139036059014" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00522000       5.68611000       2.45004000      -1.35029311       1.60830344       0.88390022
Cr       5.98941000       3.12491000       2.14183000       0.16859479      -2.69228455      -0.84307180
Cr       0.08559000       1.51474000       0.05365000       0.98884089      -1.57390718       0.93815194
Cr       0.05245000       4.20876000       0.13223000      -2.54826368      -0.12231650      -1.37222227
Cr       6.94638000       4.56922000       4.54887000      -0.65486549      -1.46696025       0.04267996
Cr       6.62988000       1.48221000       4.53538000       1.43294814       1.41663669      -0.71271412
O        1.40013000       1.36651000       1.42615000       1.03238108      -0.44123147      -0.44552662
O       10.53013000       4.29041000       3.66277000      -0.55324110      -0.18977262      -0.28035617
O       10.61556000       1.12400000       3.68480000      -1.97018867       1.17184062       0.33228450
O        1.32605000       4.37453000       1.32340000       3.11200201      -0.85533404      -0.19113010
O        6.67128000       4.43134000       0.91951000       0.03848290      -0.32014133       0.32636945
O        5.20830000       1.75817000       3.54339000      -0.72489066      -0.89636505      -1.72089100
O        5.52347000       4.33122000       3.32227000      -1.62355131       1.95206348       0.57931825
O        6.48501000       1.76692000       0.80347000       0.98364802      -0.54819301       2.18220171
O        9.57182000       5.66646000       1.33089000      -0.95774992       0.87474508      -0.70641784
O        2.57101000       5.60963000       3.65965000       0.74996220       0.94215185      -0.70597584
O        4.32480000       2.98106000       1.16977000       0.06135662       0.51780983      -1.05111788
O        7.44148000       3.00197000       3.39060000      -0.34482148       0.13526077       0.43251345
O        2.74462000       2.83915000       3.71599000      -1.00712401      -0.17379556       1.50810131
O        9.33256000       2.74264000       1.13632000       0.43711033       0.65761854      -0.18792353
O        7.56114000       0.16389000       3.54613000       0.03549607       0.76421149      -0.82145700
O        4.33145000       0.00191000       0.83118000      -1.05407596      -0.21958329       1.65162380
Zn       2.45491000       3.03107000       1.82322000       1.22870472      -1.69638886      -0.07372719
Zn       9.23051000       2.66287000       3.20248000       2.52526535      -0.08076936      -0.26119996
Zn       7.61469000       0.16872000       1.51885000       0.44278696       0.64843125      -0.16658432
Zn       4.35760000       5.81863000       2.81333000      -0.44851468       0.58797002       0.66317105
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.77553461 magmom=12.0000006 free_energy=-166.78460246 stress="0.00040005861506077473 0.006548237225407403 -0.012257810658973262 0.006548237225407403 -0.02552272527206259 0.012836538626890442 -0.012257810658973262 0.012836538626890442 -0.012103589209981813" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01911000       5.69395000       2.39468000      -0.71788963       0.35481453       1.22848897
Cr       5.96986000       3.12613000       2.11536000      -0.46737925      -1.42248544       1.42154003
Cr       0.12202000       1.59522000       0.11094000      -0.74371647      -3.58942788      -1.20271127
Cr      10.19230000       4.16324000       0.13582000      -0.27361573       2.83172683      -0.93443157
Cr       6.90112000       4.54484000       4.55676000      -1.17362349      -0.35126666       0.17612564
Cr       6.56489000       1.48968000       4.54557000       0.50760510       0.83010518      -1.42385230
O        1.49678000       1.26311000       1.24962000       1.43023117       0.17609195       1.25070490
O       10.46354000       4.49981000       3.60823000      -0.19959374      -1.46195709      -0.01715490
O       10.50925000       1.24103000       3.79201000       0.29128636       0.10611066      -0.65504434
O        1.54022000       4.34294000       1.26683000       0.17348328       1.09203167      -0.10347711
O        6.70870000       4.38327000       1.04551000      -0.46749188       0.29891769      -1.24688755
O        5.16520000       1.76149000       3.27324000       0.97261212      -0.18703399       1.18720750
O        5.38592000       4.45833000       3.30901000       0.69349300      -1.44080501       0.42954772
O        6.40865000       1.68985000       0.97743000       0.82448506      -0.59750063       0.39431074
O        9.60376000       5.79316000       1.21397000      -0.54911765      -0.20447160       0.10465315
O        2.56653000       5.76605000       3.66567000      -0.31030195      -0.15065907      -0.43637025
O        4.33069000       2.99726000       1.05685000      -0.48430777       0.58004759      -0.26331964
O        7.40074000       2.95520000       3.47730000       1.02705400       0.37414909      -0.66208255
O        2.79757000       2.69401000       3.77033000      -0.68370086       1.18660088      -0.36534954
O        9.45984000       2.76882000       1.20154000      -0.69959618       0.30271299       0.73205652
O        7.47585000       0.15481000       3.52937000       0.40140743       0.78377569      -0.13844749
O        4.23906000       0.02631000       0.88417000      -0.14835329      -0.48207433       0.31908688
Zn       2.44201000       2.86799000       1.77976000       1.71288084      -1.10587447       0.39272728
Zn       9.35322000       2.59823000       3.22836000      -0.40442826       1.20593490      -0.03475381
Zn       7.57134000       0.18909000       1.52362000       0.76008440       0.29888828      -0.09614993
Zn       4.39256000       0.07223000       2.86394000      -1.47150662       0.57164824      -0.05641707
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.31785308 magmom=12.0000481 free_energy=-166.32008891 stress="-0.0119441713863261 0.0004117234775717931 -0.02385898100979205 0.0004117234775717931 -0.027391135958585573 0.007584020888990868 -0.02385898100979205 0.007584020888990868 -0.012521832280877082" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.98083000       5.71860000       2.42040000      -0.39251654       0.14869521      -1.15397269
Cr       5.92010000       3.06175000       2.11533000       1.58522083       1.24500635       0.08931160
Cr       0.11363000       1.52601000       0.13144000       1.35523924      -1.78651937      -0.09781553
Cr      10.15066000       4.18766000       0.09238000       1.58606582       2.42276666       2.13262868
Cr       6.80016000       4.49581000       4.54505000       0.33695978       1.65025336      -0.69042195
Cr       6.54491000       1.49847000       4.52137000       2.86831799       0.29900464       1.35167858
O        1.70385000       1.17060000       1.17424000      -1.66030534       0.00308706       0.14787159
O       10.53620000       4.42390000       3.62561000      -0.88406210      -0.29250637      -0.92489320
O       10.55956000       1.32419000       3.83297000      -0.78540209      -1.00938642      -1.27068576
O        1.62561000       4.55034000       1.09037000      -0.68354307      -1.23101435       0.69785007
O        6.63666000       4.33751000       0.98535000      -0.38050111       0.61887901       0.10765639
O        5.35578000       1.74665000       3.25932000      -2.50050244      -0.61873773       0.89357970
O        5.36633000       4.37803000       3.44036000      -0.97856043       0.29536902      -1.15561450
O        6.41804000       1.59358000       1.14777000      -0.54695839       0.60968851      -1.85150235
O        9.54135000       5.83985000       1.16456000      -0.18567887      -0.18560573       1.13493402
O        2.48234000       0.04405000       3.55617000       0.96636371      -0.62279927       0.53777746
O        4.29833000       3.11344000       0.92154000      -0.33508647      -1.09812289       1.70437276
O        7.48500000       2.97412000       3.42876000       0.29006673       0.00858184      -0.13170324
O        2.65963000       2.87048000       3.74039000      -0.40111980      -0.59260119       0.05893104
O        9.52525000       2.94442000       1.31270000       0.59147405      -0.30106503      -1.46357885
O        7.41439000       0.16467000       3.56735000       0.76827741      -0.85087728      -0.30261329
O        4.14618000       0.13403000       0.93871000       0.36379560      -0.43363655      -0.07188760
Zn       2.53368000       2.65021000       1.76623000       0.71449242       2.49654245       0.33638183
Zn       9.44965000       2.60767000       3.24521000      -1.73370251       1.90764751      -0.24246626
Zn       7.57684000       0.21547000       1.52362000       0.89626489      -1.29120727       0.32293838
Zn       4.35544000       0.19142000       2.92001000      -0.85459931      -1.39144218      -0.15875690
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.06217887 magmom=12.0000486 free_energy=-166.07248878 stress="-0.0636280066857408 -0.002982024302423275 -0.028650822683381403 -0.002982024302423275 -0.021978694491508088 0.0013901933414106652 -0.028650822683381403 0.0013901933414106652 -0.017998165911072568" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90899000       5.73884000       2.38528000       0.33459433      -0.31536479       2.06340095
Cr       5.93228000       3.06923000       2.11770000       0.44056136       0.33568128       0.83326163
Cr       0.14131000       1.40901000       0.16028000      -1.74820407       1.88971591      -2.17057842
Cr      10.19542000       4.27318000       0.14005000       0.68151823       0.09815762      -1.07281941
Cr       6.67843000       4.52905000       4.52511000       0.03852635       0.08090917      -0.02123901
Cr       6.69190000       1.47688000       4.54346000      -0.12865068       1.51847371      -1.41882648
O        1.61660000       1.11277000       1.12725000       1.38914815       0.96145428       1.20704675
O       10.60778000       4.29653000       3.57063000      -1.26032549       1.34884671      -0.49851295
O       10.55111000       1.19223000       3.64180000      -1.26819759       0.70508079      -0.24562203
O        1.51187000       4.57589000       1.02536000       1.31014386      -0.77171256       0.54382224
O        6.46507000       4.38664000       0.91862000       0.90624590       0.11073915       1.01630122
O        5.22730000       1.75322000       3.49299000       0.06738770       0.04263563      -0.72579757
O        5.25850000       4.25896000       3.36354000      -0.40271145       1.17657845       0.00193335
O        6.33268000       1.63813000       0.99313000       2.67278139      -0.68117082       1.36834901
O        9.48196000       5.81121000       1.32441000      -0.16547194      -0.00181416      -0.99284579
O        2.48199000       0.06391000       3.50625000      -0.21459801      -0.84648458       0.51479158
O        4.28116000       3.04462000       1.08137000       1.04464797       0.09103965      -0.88277285
O        7.56263000       3.03331000       3.34387000      -1.17827478      -0.25542332       0.28959033
O        2.48728000       3.05625000       3.63111000       0.73988612      -2.00244611       0.69581959
O        9.64306000       3.02544000       1.21940000      -0.90575238      -2.05638403       0.19597410
O        7.46103000       0.10209000       3.62768000       0.43739119       0.20439745      -1.78166588
O        4.21664000       0.14919000       0.87539000      -0.68829771      -1.19550400       1.26754104
Zn       2.67415000       2.52141000       1.77056000      -1.15935702       1.01293495       0.61455217
Zn       9.46974000       2.72997000       3.24471000      -0.24476728       0.35222757      -0.25185918
Zn       7.62508000       0.18368000       1.53424000      -1.24805373      -0.34217504       0.12223025
Zn       4.25534000       0.25023000       2.97754000       0.54982956      -1.46039289      -0.67207465
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.7703622 magmom=11.9998116 free_energy=-165.77756622 stress="-0.027003027867425488 -0.0051419904478985645 -0.012177434944880204 -0.0051419904478985645 -0.019877240209695616 -0.0031264845866361556 -0.012177434944880204 -0.0031264845866361556 -0.018384615127695667" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97182000       5.72216000       2.39462000       1.86761902       1.24662081       0.26338159
Cr       5.99155000       3.11808000       2.17170000      -0.80797114      -0.63336749      -0.53596501
Cr       0.11396000       1.38581000       0.10962000      -0.78138240       1.22929416      -0.62172517
Cr       0.12341000       4.33775000       0.15458000      -0.50037690      -2.88409384      -1.44980484
Cr       6.55754000       4.56771000       4.49341000       1.28215307      -1.12712409       0.36650922
Cr       6.87174000       1.46718000       4.52211000      -1.21637391       0.33129092      -0.87185067
O        1.59092000       1.24554000       1.17236000      -0.62995790      -1.40130966      -0.51983816
O       10.52306000       4.45678000       3.47040000      -0.94795577      -1.90297262       1.85710765
O       10.33383000       1.19378000       3.40503000       0.41010940       1.36384281       1.79879581
O        1.60807000       4.44009000       1.10392000       0.15084518       0.22013291       0.66839817
O        6.38021000       4.48852000       0.99621000       0.95129162      -0.52455054      -0.17815520
O        5.09772000       1.81501000       3.63894000       1.87150960      -0.36100585      -0.81654304
O        5.12294000       4.41446000       3.26936000       0.83262829      -0.03165018       0.89203330
O        6.62467000       1.67895000       0.97229000      -0.19681364       0.50280945       0.58621206
O        9.44776000       5.78176000       1.33170000       0.51458444      -0.58644894      -2.12380885
O        2.39341000       5.80121000       3.58154000       0.08679826      -0.26795785      -0.03339617
O        4.47660000       2.94245000       1.12976000      -1.58944699      -0.03487955      -1.66401645
O        7.42516000       3.05322000       3.32675000       1.76463289      -0.03319391       1.58025516
O        2.40305000       2.83267000       3.69537000       0.86334104       0.02285134      -0.74867153
O        9.61657000       2.71902000       1.05104000      -1.65743413       1.87782098       1.25616006
O        7.53402000       0.05366000       3.47019000      -1.01749556       0.69573005       1.09391448
O        4.26792000       0.02781000       0.91784000      -0.39434356       1.11632737       0.36217436
Zn       2.79061000       2.45168000       1.80972000      -0.10222179       1.83870764       0.41898049
Zn       9.46655000       2.90208000       3.22705000      -0.66351276      -0.42667571      -0.64845360
Zn       7.61251000       0.11543000       1.55200000      -1.11944310      -0.10687271      -0.46453677
Zn       4.17306000       0.23320000       3.01023000       1.02921671      -0.12332547      -0.46715688
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.43465094 magmom=11.9999491 free_energy=-165.4373144 stress="0.005049317281861563 -0.019783401566659538 0.0034869163158868636 -0.019783401566659538 -0.026191047781640435 0.0004195417416990935 0.0034869163158868636 0.0004195417416990935 -0.01887968323048944" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90823000       5.75159000       2.39559000       0.63187412      -0.37966777       1.22875887
Cr       6.03079000       3.13309000       2.22416000      -0.22845940      -2.08891107      -1.67426108
Cr       0.04117000       1.40595000       0.06971000      -2.14957801      -0.55659452       0.50772681
Cr       0.18570000       4.25205000       0.12458000      -0.40967800      -2.59188586      -0.30462684
Cr       6.51603000       4.56693000       4.46140000       2.96716771      -0.67613808       3.40975229
Cr       6.94785000       1.46665000       4.46806000      -0.56132274       1.03794424       2.01980904
O        1.48851000       1.20154000       1.13734000       0.81049058      -0.16726647       0.37445795
O       10.38603000       4.46735000       3.66829000       0.89935119       0.89221644      -0.43583835
O       10.27940000       1.31461000       3.43465000       0.82930959      -0.51326932       0.12000962
O        1.73839000       4.31992000       1.27165000      -1.91248491       0.27969732      -0.39631737
O        6.43890000       4.45113000       1.07334000      -0.12328015       0.21704326      -0.46408306
O        5.34347000       1.81560000       3.58508000      -0.58528538      -0.56591180      -1.39955700
O        5.18121000       4.52527000       3.37612000      -1.24186924      -1.15335066      -0.85196375
O        6.86005000       1.83455000       1.08211000      -1.73443894      -0.73905055      -0.10040964
O        9.49443000       5.64850000       1.04928000      -0.86107193       0.93137313       2.11704900
O        2.30124000       5.68664000       3.57954000       1.69754098       1.23162732      -0.67695124
O        4.53249000       2.90637000       0.93301000      -1.25008075       0.61297718       1.89980337
O        7.48953000       3.04135000       3.49912000       0.58314650       1.22883897      -0.98803867
O        2.46948000       2.68654000       3.68916000       1.18926304       1.40233805      -0.72838422
O        9.33405000       2.67239000       1.03659000       1.03709207       1.18038739       0.03775956
O        7.42452000       0.05362000       3.52633000       1.11674733      -0.46436704      -1.03048256
O        4.29361000       0.12296000       0.94204000      -0.02523398       0.11412422       0.27005564
Zn       2.87876000       2.46918000       1.85878000      -0.91257272       0.96051070      -1.12817388
Zn       9.42443000       3.04249000       3.17564000      -0.76207803      -1.70508028      -0.81177124
Zn       7.53694000       0.04252000       1.54856000       0.79593291       0.78351364      -0.47907039
Zn       4.15154000       0.21415000       3.01168000       0.19951817       0.72890157      -0.51525285
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.81527668 magmom=12.0000059 free_energy=-165.82360801 stress="-0.012459900763020797 -0.019042862730555703 0.012950347814737006 -0.019042862730555703 -0.023546379231999343 -0.005950332938474494 0.012950347814737006 -0.005950332938474494 -0.02648531624360599" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.88035000       5.76010000       2.41254000       1.78920571      -0.93159755       0.71649276
Cr       6.06581000       3.05496000       2.21028000      -1.42481976       1.03044124       0.71895822
Cr      10.06185000       1.42749000       0.10696000       0.64245772      -1.71131419      -0.16738630
Cr       0.22504000       4.02750000       0.11248000      -2.86549262       3.95194992      -1.58348624
Cr       6.61680000       4.55465000       4.55476000       0.40792890       0.58277316      -0.17238527
Cr       6.97420000       1.52486000       4.52141000      -0.45833282       0.19309231       1.35472182
O        1.43350000       1.14524000       1.08206000       0.61937304       0.72220547       0.65687541
O       10.44342000       4.53391000       3.83096000      -0.10781836      -0.91569675      -1.58029206
O       10.44646000       1.31169000       3.50251000      -1.00894345       1.03380616      -0.39038649
O        1.42019000       4.25871000       1.31687000       1.36571863       0.22631981       1.37554176
O        6.45317000       4.39167000       1.07871000      -0.16221763       0.79604677      -0.34073123
O        5.51425000       1.67877000       3.27367000      -1.12294683      -0.78337709       1.07163231
O        5.14493000       4.37472000       3.44713000       0.74418872      -0.00762203       0.33816413
O        6.71962000       1.83822000       1.12956000       0.90043153      -2.62089760      -2.27889279
O        9.44232000       5.63017000       1.09298000      -0.18482584       1.02471405       1.21969840
O        2.43507000       5.76867000       3.47525000      -1.30771217       0.12720262       0.80007307
O        4.43345000       2.99375000       1.02107000       1.01553185       0.17862342      -0.27674279
O        7.57172000       3.15504000       3.53966000      -1.27399766      -0.66893199      -0.98101309
O        2.65255000       2.85067000       3.66098000      -0.56230236      -1.39535028       0.50897193
O        9.26015000       2.84545000       1.05406000       1.12818543      -0.98416827       0.06872627
O        7.47669000       5.81330000       3.55476000       0.92687302       0.34423416      -0.54776917
O        4.36229000       0.25353000       0.92304000      -0.48337296      -0.12508558       0.33445744
Zn       2.90824000       2.54240000       1.84139000      -2.64260311      -0.28967102      -0.52588312
Zn       9.36729000       3.09960000       3.08596000       1.39947473      -0.36247893      -0.10039322
Zn       7.49106000       0.01025000       1.51672000       0.87854700       0.78521652       0.20883794
Zn       4.16108000       0.23578000       2.98713000       1.78746928      -0.20043433      -0.42778968
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.41278132 magmom=11.9998416 free_energy=-165.41284372 stress="-0.04394379352186837 -0.02264362389203077 -0.03087593800694661 -0.02264362389203077 -0.022810867319828513 0.0048156332328376465 -0.03087593800694661 0.0048156332328376465 -0.03316454948235879" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.93592000       5.73015000       2.45303000       1.56525188       1.64264180      -0.62496844
Cr       6.05039000       2.99958000       2.22824000      -1.66717812       0.51629570       0.09597667
Cr       9.98571000       1.43725000       0.15623000       2.34981239      -2.85133397       0.19879238
Cr       0.11836000       3.94068000       0.04425000       0.49390862       4.59824617      -1.37269866
Cr       6.73492000       4.60569000       4.62656000      -0.26309720       0.24502179      -3.25227062
Cr       6.95960000       1.56884000       4.59952000      -1.57654856      -1.25499177      -2.37466843
O        1.48032000       1.26572000       1.13836000      -0.39332486      -0.49629701       0.43998156
O       10.55981000       4.46177000       3.74738000      -1.54755566      -0.66496053       0.78370970
O       10.49319000       1.47634000       3.51999000      -0.81337752      -0.52421014      -0.36816266
O        1.21532000       4.24920000       1.42103000       1.74681496       0.37376501       0.04271881
O        6.41264000       4.37600000       1.05311000       1.80712516      -0.19225437       1.03523339
O        5.52753000       1.49664000       3.17834000       0.88486197       1.24960732       1.12464489
O        5.23893000       4.20808000       3.57329000       0.06027847       0.78452628      -0.45480065
O        6.62808000       1.53796000       0.88091000       1.59308111       2.25494809       1.16864533
O        9.38840000       5.84744000       1.36848000      -0.24824460       0.15983466      -1.24490638
O        2.36565000       5.82920000       3.53480000       1.31777315      -0.34854399       0.50168775
O        4.50277000       3.08066000       1.11032000      -1.39412734      -1.15184686      -0.29263099
O        7.44685000       3.15905000       3.41343000       2.19078353      -0.88629067       1.07769381
O        2.77646000       2.76003000       3.71472000      -1.08933584      -0.25223087       0.46728012
O        9.33086000       2.83921000       1.13484000      -0.92200495      -0.88125366      -0.31529207
O        7.66068000       0.00510000       3.56035000      -0.85749795       0.21221791       0.45984939
O        4.37811000       0.24952000       0.90139000      -1.29860890       0.21268806       0.87122794
Zn       2.80293000       2.60014000       1.77844000      -1.61007157       0.04869600      -0.42754718
Zn       9.37407000       3.12027000       2.99584000       0.09462219      -0.48252106       1.09944355
Zn       7.49460000       0.01929000       1.49479000       0.80326240      -0.59095924       1.02459205
Zn       4.23928000       0.23959000       2.94608000      -1.22660278      -1.72079466       0.33646874
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.56760404 magmom=11.9999825 free_energy=-165.57206411 stress="-0.03219856347937542 -0.027659994887375156 -0.0263645902652782 -0.027659994887375156 -0.031018498725306078 0.010474992602014132 -0.0263645902652782 0.010474992602014132 -0.026379018275086794" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.06784000       5.78858000       2.45852000      -1.05997818       0.87087903       0.16358483
Cr       5.97093000       2.97594000       2.26745000       1.29811284       0.61683731      -0.67241705
Cr      10.05734000       1.43013000       0.18491000      -0.05653633      -1.66950062      -0.73687088
Cr       1.78673000       3.99587000       4.61798000       2.62926562       1.15337352       1.55947871
Cr       6.84121000       4.69800000       4.55630000       0.34698710      -3.32706779       1.01364746
Cr       6.88255000       1.54339000       4.57151000       1.51638280       0.63528199       2.48102835
O        1.42593000       1.29421000       1.26673000       0.60250521      -0.71164658      -0.18622002
O       10.48202000       4.32872000       3.76612000      -0.82437479       2.21678438      -0.42882140
O       10.47687000       1.54217000       3.56746000       0.62626940      -2.13588213      -0.04248079
O        1.28924000       4.31627000       1.40224000       0.28045438      -0.37502124      -0.44573375
O        6.52992000       4.30323000       1.10601000      -0.28024252       0.43502452       0.19494722
O        5.61547000       1.51725000       3.34055000      -2.52813936      -0.32839211      -1.53986379
O        5.41199000       4.21646000       3.61858000      -1.88693253       0.77571328      -1.29390786
O        6.72994000       1.61841000       0.76669000      -0.67797133       0.52100918       1.72093436
O        9.40373000       0.23884000       1.44275000       0.10659764      -2.15686256      -0.05070780
O        2.43352000       5.74003000       3.70092000       0.62741341      -0.50406818      -0.59478605
O        4.41814000       2.97882000       1.10774000      -0.46156364      -0.03836152       0.00753688
O        7.57021000       3.01323000       3.42539000      -0.84158317       0.64465006       0.13967652
O        2.72940000       2.58744000       3.77682000      -0.53301204       2.11593202      -0.24462409
O        9.21989000       2.70543000       1.11999000       0.71041008       1.80163650      -0.77027421
O        7.66906000       0.08579000       3.66312000       0.46929105      -0.00363238      -1.60216910
O        4.21590000       0.17600000       0.94365000       0.41705923       0.32792647       0.26106020
Zn       2.60806000       2.65888000       1.70131000       0.16523961       1.13245965       0.27673046
Zn       9.39155000       3.10607000       2.96507000      -0.32416553      -1.55428272       0.14095329
Zn       7.53313000       0.01401000       1.52376000       0.11101290       0.38652838       0.24056572
Zn       4.28001000       0.16253000       2.92516000      -0.43250185      -0.82931846       0.40873277
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.296192 magmom=11.9998985 free_energy=-166.29667675 stress="-0.0025796171011010674 -0.00981887412147164 -0.002877591296830887 -0.00981887412147164 -0.03956908577803659 -0.0006985132135065044 -0.002877591296830887 -0.0006985132135065044 -0.023657692583901175" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.99511000       0.00001000       2.47867000      -0.88843729      -3.32536644      -0.47184682
Cr       5.93429000       2.96187000       2.26403000      -0.40049001       0.22263495       0.94187680
Cr      10.10514000       1.43725000       0.15781000       1.40142086      -2.76071270       1.55720516
Cr       1.82379000       4.03182000       4.63335000      -1.02212019       3.81202027       0.25213390
Cr       6.93999000       4.64862000       4.52584000      -1.53511673      -1.40783300       0.08089684
Cr       6.86355000       1.53717000       4.63758000      -0.77017394      -0.75491780       0.69510331
O        1.46592000       1.25348000       1.30438000       0.81093025       0.75130469      -1.06406804
O       10.37187000       4.57081000       3.79402000       0.62015712      -0.91889977      -0.67503413
O       10.60077000       1.24330000       3.65876000      -2.43552396       1.68421159      -0.96201053
O        1.34613000       4.38213000       1.21669000       0.85121662      -0.16729691       1.80348221
O        6.54480000       4.33994000       1.11841000      -0.23167213       0.64199989      -0.03137808
O        5.38688000       1.56483000       3.37884000       0.29581591       0.62568732      -0.04419196
O        5.41198000       4.39329000       3.46933000       0.23674651      -0.59291257       0.02472161
O        6.68593000       1.82631000       0.99735000      -0.34756749      -1.84752418      -0.20838575
O        9.52694000       0.12638000       1.43691000      -0.77880979      -0.36535129      -0.76653405
O        2.57466000       5.55803000       3.74352000      -0.55955161       1.79319121      -1.48600736
O        4.28103000       2.84491000       1.11354000       0.76356505       1.17047496       0.31445750
O        7.52065000       2.98268000       3.50341000       0.13285518       0.46845182      -0.66996751
O        2.61884000       2.76740000       3.74984000       0.29234619      -0.85782613      -1.10627376
O        9.22397000       2.84252000       0.96984000       0.23040022      -0.61279330       1.57688346
O        7.68574000       0.12905000       3.57098000      -0.05729624      -0.16601945       0.31582202
O        4.18036000       0.08469000       0.94664000       1.52811156       0.75064639      -0.61747793
Zn       2.41336000       2.77743000       1.63434000       1.42493234       1.39083274       0.29257010
Zn       9.40224000       3.01861000       2.95850000       0.21451347      -0.09245248       0.37038675
Zn       7.57770000       0.02701000       1.57171000       0.33101804       0.63046498      -0.08147519
Zn       4.29490000       0.03208000       2.92881000      -0.10726995      -0.07201478      -0.04088856
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.31634456 magmom=11.9998288 free_energy=-166.32492318 stress="-0.02176396805902013 0.014563967621964692 -0.019460573419447066 0.014563967621964692 -0.03880113782271963 -0.006873016899036753 -0.019460573419447066 -0.006873016899036753 -0.028638811604359174" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.02125000       5.74238000       2.48198000      -2.65706552       1.45858369      -1.66598175
Cr       5.86670000       2.94504000       2.29838000      -0.09375907       0.52691727       0.91195011
Cr      10.17896000       1.39400000       0.17180000      -0.76752194       0.25339735      -1.16431721
Cr       0.07907000       4.16201000       0.01284000      -0.89172281       1.01003210      -0.82363865
Cr       6.95397000       4.56529000       4.54050000      -0.43120678      -0.86453136      -0.86111327
Cr       5.06128000       1.49586000       0.07448000       0.32398852       0.51941723      -1.95066640
O        1.58423000       1.28376000       1.14721000      -0.13302530      -0.58610007       0.72384721
O       10.45206000       4.62441000       3.76139000      -0.70093164      -1.79124035      -0.42553837
O       10.41037000       1.25390000       3.63187000       0.86140691       0.90029305      -0.38600889
O        1.41584000       4.45147000       1.21716000       0.83195780       0.87464322       0.33522840
O        6.46696000       4.46428000       1.04933000       1.64264092      -0.81740628       0.80251096
O        5.19174000       1.71405000       3.40858000       0.51210144      -1.11751186       0.99457656
O        5.50397000       4.41596000       3.32543000      -0.95176171       0.39351370       0.66937019
O        6.60202000       1.70338000       1.20184000      -0.07741742      -0.60073866      -1.75537343
O        9.57903000       5.75729000       1.29628000      -0.55978858       0.34156637      -0.30867057
O        2.52848000       5.64177000       3.55441000       0.75695244       1.13632885       0.80292423
O        4.32383000       2.90498000       1.14893000      -0.55318596       0.93904299      -0.34340777
O        7.40172000       3.05132000       3.49397000       2.01728491      -1.33880894      -0.08132420
O        2.57309000       2.92741000       3.53777000      -0.89132121      -0.59860764       1.81410315
O        9.29905000       2.93049000       1.09166000       0.85308430      -1.44242436      -0.68616897
O        7.67116000       0.14877000       3.57373000      -0.10345051       0.00095074       0.18265489
O        4.39063000       0.01805000       0.83355000      -1.86331616       0.96444333       1.85287501
Zn       2.30795000       2.94609000       1.59202000       2.48885626      -1.34172827       0.51834341
Zn       9.42410000       2.91317000       2.97729000      -0.11485393      -0.11764880       1.17341652
Zn       7.63224000       0.07551000       1.60769000       0.49884245      -0.02537991      -0.02305697
Zn       4.30903000       5.76434000       2.92890000       0.00321257       1.32299664      -0.30653419
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-167.02275215 magmom=12.0002466 free_energy=-167.0266726 stress="-0.022278158073594578 0.031273291420880533 -0.016770085339644972 0.031273291420880533 -0.027015738407409423 -0.013808309616297705 -0.016770085339644972 -0.013808309616297705 -0.016625206325067855" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.07003000       5.73443000       2.43614000      -1.41572104       2.09888396       0.57903559
Cr       5.78749000       2.90835000       2.35904000       2.15263764       0.12001763      -0.32220819
Cr       0.05580000       1.40292000       0.12226000       0.12115539       1.30538392      -1.41828201
Cr       0.05823000       4.27930000       0.00578000       0.14362408      -0.80115202      -0.18564277
Cr       6.96008000       4.51564000       4.54791000      -0.10880859      -0.29901895       1.34902079
Cr       5.03484000       1.48087000       0.06686000      -0.99757450       0.12277242      -0.35855758
O        1.59620000       1.23012000       1.07695000      -0.13935743       0.84646950       0.91698591
O       10.47528000       4.35034000       3.64612000      -0.76081833       1.53479149      -1.01183304
O       10.40759000       1.39258000       3.57941000       1.62732304      -2.72121420      -0.11699239
O        1.51712000       4.63380000       1.16539000       0.76568550      -1.23586059      -0.74976614
O        6.60329000       4.39375000       1.02676000       0.21290873      -0.61489542       0.53578934
O        5.18035000       1.71710000       3.58000000       0.23224400      -0.79798955      -0.40841733
O        5.50771000       4.39389000       3.35725000      -0.78603643       0.05011165       0.61788603
O        6.50425000       1.53525000       1.13885000       0.02548437       1.31392760       0.50269097
O        9.52908000       5.68281000       1.11708000      -0.47299761       1.11476694       1.23005584
O        2.50252000       0.06012000       3.49721000      -0.47207581      -1.06066674       0.48748145
O        4.33388000       3.10352000       1.11420000      -0.54591991      -0.72477588      -0.04921190
O        7.53780000       2.94946000       3.44844000      -0.63135812      -0.35238882       0.34809834
O        2.41013000       2.96149000       3.63282000       1.20116061      -0.87179632      -0.39536521
O        9.53790000       2.77729000       1.07742000      -0.38164311       0.65696794       0.40344950
O        7.55693000       0.14551000       3.68465000       1.00887244      -0.22639735      -1.96729948
O        4.31279000       0.01721000       0.98125000      -0.14362260       0.60112192      -0.56377335
Zn       2.33512000       3.03713000       1.58313000       1.47853251      -1.74735225       0.40188569
Zn       9.43517000       2.82315000       3.05051000      -1.13550352       0.89086063      -0.21395770
Zn       7.70389000       0.11702000       1.63369000      -0.68323262      -0.59854146       0.25682202
Zn       4.32498000       5.73270000       2.90848000      -0.29495868       1.39597396       0.13210560
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.44058046 magmom=11.9999633 free_energy=-166.44199192 stress="-0.02943242818413744 0.011467990864094377 -0.01261851914298012 0.011467990864094377 -0.021799695037717032 -0.003395642733373232 -0.01261851914298012 -0.003395642733373232 -0.022191057433010822" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.89196000       5.84079000       2.38840000       3.56094377      -2.32927133      -2.35986598
Cr       5.80114000       2.86556000       2.38185000       1.23681742       1.68618842       0.48062635
Cr       0.11282000       1.46993000       0.01287000       0.97295858       0.49372437       1.69707450
Cr       1.80250000       4.34090000       4.63343000       0.42638336      -0.79181390       0.50908888
Cr       5.22347000       4.48537000       0.00163000      -1.29375162       0.86845822       0.41542584
Cr       4.97912000       1.47180000       0.00603000       0.26499522      -0.47849660      -0.16943677
O        1.55014000       1.33015000       1.16255000      -0.03933993      -0.55103235       0.00532422
O       10.44713000       4.36123000       3.39740000       0.03757229       0.03367417       0.49323562
O       10.60245000       1.18463000       3.53934000      -3.65216085       3.39700268       1.51602620
O        1.59315000       4.64328000       0.94520000      -0.57290180      -0.50563673       0.81148144
O        6.69547000       4.17973000       1.01156000      -0.24566043       0.61639300       0.60701100
O        5.26765000       1.57695000       3.67530000      -1.65956451      -0.03198360      -1.52902981
O        5.43649000       4.30376000       3.52261000      -0.25954952      -0.28259630      -1.04920925
O        6.40284000       1.61196000       1.17708000       1.26185403      -1.11907570       0.40682389
O        9.44149000       5.81636000       1.15301000       1.04999401      -0.13300557      -0.80926031
O        2.44242000       0.08242000       3.50417000       0.37771161      -1.86916512      -0.60877763
O        4.32180000       3.14221000       1.10405000       0.42713439      -1.47649222       0.66694538
O        7.51479000       2.82190000       3.46651000      -0.26113827       0.87315348       0.12765053
O        2.45789000       2.85955000       3.67338000       1.01945227       1.26390973      -1.78509625
O        9.69855000       2.80911000       1.10158000      -1.70830842       1.18855630       0.10750273
O        7.49891000       0.13587000       3.59605000       0.69263762      -0.09121092       0.31766958
O        4.20160000       0.03169000       0.98760000       1.24724776      -0.78966885      -0.43464038
Zn       2.44015000       3.02776000       1.60013000      -0.04601879      -0.16966639       0.26844180
Zn       9.40809000       2.75983000       3.12361000      -0.00785305       0.09856656      -0.49349919
Zn       7.73291000       0.13301000       1.66747000      -2.70823930      -0.12190568       0.14028272
Zn       4.32695000       5.77880000       2.90111000      -0.12121586       0.22139432       0.66820489
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.84678865 magmom=11.9997929 free_energy=-165.84684548 stress="-0.027391603728487014 -0.0026194286918906962 -0.01830605450687151 -0.0026194286918906962 -0.03862823460692955 0.028814149888761128 -0.01830605450687151 0.028814149888761128 -0.026384149101422217" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.88730000       0.01093000       2.24277000       2.94781857       0.35793057       2.59348783
Cr       5.88118000       2.90091000       2.42161000       0.57950652      -0.38745879      -1.34177592
Cr       2.00368000       1.57374000       4.60924000      -2.84572511      -0.27540924      -1.26100621
Cr       1.79818000       4.34006000       4.63578000      -1.40161562      -0.26038853      -1.00617588
Cr       5.19484000       4.50122000       0.14355000      -0.08141181      -3.03978350      -2.54116665
Cr       6.69930000       1.41556000       4.60927000       1.50968225       0.37195951       0.09433531
O        1.46705000       1.40961000       1.25757000       0.90014159       0.36757287      -0.45667056
O       10.48830000       4.50086000       3.25517000      -0.92821688      -1.92300533       1.43389083
O       10.33845000       1.35724000       3.69453000       2.70482408      -2.45659325       0.06976541
O        1.53917000       4.57556000       0.83819000       1.33396814       0.43241854       1.67663230
O        6.67533000       4.11715000       1.05420000       0.60211971       0.93355197       0.84372402
O        5.17447000       1.49175000       3.48215000       0.92722688       0.95776682       1.15286557
O        5.38961000       4.14416000       3.57031000      -0.77337484       2.01260381      -0.08042116
O        6.47580000       1.53518000       1.24568000      -0.62446207      -0.04279930      -0.80743185
O        9.48876000       0.11686000       1.07564000      -1.22175938      -0.47689396      -1.00313709
O        2.40888000       5.65555000       3.36750000       0.56204134       2.07889721      -0.12272394
O        4.41616000       2.92102000       1.19977000      -0.76624754       0.23345447      -0.80957863
O        7.39306000       2.84537000       3.54101000       2.02610301       0.54317888       0.15751593
O        2.66762000       2.84362000       3.48878000      -0.98192078       0.16386888       2.12124568
O        9.54463000       3.11933000       1.12613000      -0.08830857      -1.43430765      -1.11745780
O        7.53379000       0.01177000       3.63428000       0.44008234       0.57025788       0.00763991
O        4.33442000       5.79358000       0.86255000      -2.00841530       0.51977933       3.25449759
Zn       2.55682000       2.99790000       1.62907000      -0.56916967       0.64410480      -1.01759855
Zn       9.36577000       2.70486000       3.17272000      -1.59840134       2.83207997      -1.10441358
Zn       7.63020000       0.13618000       1.70129000       0.14937373      -0.84162987      -0.54640241
Zn       4.31464000       5.84185000       2.93110000      -0.79385926      -1.88115609      -0.18964013
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.84692715 magmom=11.9998413 free_energy=-165.85410481 stress="-0.00961952458918317 -0.00396973934548128 -0.00453849208982291 -0.00396973934548128 -0.010324038327148208 0.023444232385094105 -0.00453849208982291 0.023444232385094105 -0.016955894723039516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87549000       0.01546000       2.20897000      -0.70454293      -0.44951361       0.38960335
Cr       5.98386000       2.92013000       2.41447000      -0.95295087       0.46065819      -1.28420543
Cr       1.96992000       1.68750000       4.50114000      -3.15326569      -4.00915625       1.45565700
Cr       1.75037000       4.28472000       4.60677000       0.20146319       3.57422329       0.02945554
Cr       5.15351000       4.41253000       0.16442000      -1.53431190      -0.44364844      -0.04030836
Cr       6.74917000       1.35410000       4.59583000       0.00286480      -0.84256976       0.85681521
O        1.46723000       1.54136000       1.23176000      -0.54344609      -0.88306856      -0.05550204
O       10.49435000       4.41196000       3.39127000      -0.46132965       0.05899135      -1.08390505
O       10.45611000       1.26389000       3.79496000      -0.42696222       1.19589766      -2.53302795
O        1.56887000       4.58086000       0.96236000      -0.42861161      -0.04248003       0.12543473
O        6.65310000       4.24963000       1.21073000      -0.01614460      -0.07249882       0.03374245
O        5.22925000       1.60976000       3.44561000       0.67369072      -1.08966625       1.50371799
O        5.29831000       4.25898000       3.54274000       1.05828196      -0.16556434       0.11164571
O        6.42840000       1.49733000       1.13959000       1.15179988       0.67210963       0.84701564
O        9.45625000       0.10347000       0.89485000       0.84902252      -0.83888584       2.35067532
O        2.43173000       5.73769000       3.24795000       0.15387348       0.91582573       2.00181816
O        4.46275000       2.75373000       1.16450000      -0.53312591       1.56257309       0.05871287
O        7.53041000       2.96005000       3.61208000      -1.32503250      -0.67051191      -0.21825432
O        2.73124000       2.92179000       3.60169000       0.28032470       1.42789720      -1.08509072
O        9.30570000       3.16306000       0.97286000       0.76157794      -1.95326588       0.48401982
O        7.60541000       5.73748000       3.76336000       0.15731488       1.65346294      -1.42652245
O        4.26459000       5.74930000       1.12833000       0.58429152      -0.23818380      -2.71976160
Zn       2.64437000       2.99669000       1.61796000      -0.61184106       0.74656090      -0.22392045
Zn       9.27763000       2.75898000       3.17497000       2.54701553       0.32282533      -0.54050311
Zn       7.51974000       0.09172000       1.70825000       1.51497135      -0.68111413      -0.24230367
Zn       4.27144000       5.82527000       2.96807000       0.75507254      -0.21089767       1.20499137
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.04559246 magmom=11.9999754 free_energy=-166.05233787 stress="-0.05378770897740964 0.022652689552964424 -0.01285305337292811 0.022652689552964424 -0.032594558110531135 -0.018992053457131564 -0.01285305337292811 -0.018992053457131564 -0.03146278924281755" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00703000       5.84532000       2.20252000      -1.28383136       1.35100626      -0.31170513
Cr       6.03954000       2.95188000       2.34901000      -0.94626068      -1.16345180       0.89389286
Cr       1.77542000       1.71093000       4.47125000       1.33770235      -1.58286276       1.87105594
Cr      11.84047000       4.30948000       4.58634000       0.56346527       1.47179730       1.33296353
Cr       5.04564000       4.31739000       0.12459000       0.75961015       1.97957428      -1.48855495
Cr       5.05487000       1.23254000       0.00106000       1.29937395       1.36798629       0.22147603
O        1.34744000       1.54739000       1.13228000       1.21492660      -0.12240448       0.47287517
O       10.52271000       4.33584000       3.45783000      -1.28171729       1.03706947      -1.22032550
O       10.55368000       1.31233000       3.44152000      -2.44440805       0.94050205      -0.25063288
O        1.48985000       4.57006000       1.11078000       1.42021888      -1.74082493      -0.58508721
O        6.56551000       4.32354000       1.34169000      -0.07276351      -0.11327096      -1.79798146
O        5.45572000       1.62893000       3.67367000      -2.54931993      -0.47227045      -1.77357831
O        5.41577000       4.33437000       3.57125000      -0.67031416      -0.53065851      -0.20231495
O        6.50954000       1.62743000       1.11115000       1.24775981      -0.78556217       1.01375249
O        9.58717000       5.74273000       1.08516000      -1.72732381       0.96011141       0.07348464
O        2.44936000       0.21197000       3.47413000       1.03671184      -1.45048938      -0.39978116
O        4.46415000       2.86502000       1.11909000      -0.15343211      -0.60848523       1.43582046
O        7.47332000       2.94175000       3.61908000       1.39660990      -0.78855905      -0.65476811
O        2.76551000       3.15981000       3.61589000      -0.72385096      -1.24241943       0.12573248
O        9.19835000       2.86542000       0.89625000       0.50625403       1.00513176       0.39494217
O        7.66049000       5.79871000       3.72819000       0.18913892      -0.47250587      -0.40740071
O        4.26299000       5.77955000       0.99473000      -0.42116633      -0.24909834       1.74095329
Zn       2.69038000       3.02901000       1.58446000      -2.01624757      -0.16691014       0.17700284
Zn       9.28925000       2.84928000       3.13939000       0.82046986      -0.20357393      -0.85474588
Zn       7.48282000       0.01358000       1.70556000       1.79363252       1.15285116       0.22658988
Zn       4.26030000       5.78020000       3.05255000       0.70476165       0.42731747      -0.03366552
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.97159987 magmom=12.0000742 free_energy=-165.97669452 stress="-0.019362528573478983 0.026596414631692024 -0.009326730764888217 0.026596414631692024 -0.02287093159036565 -0.013406495994976387 -0.009326730764888217 -0.013406495994976387 -0.01061518868719221" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.04386000       0.04651000       2.17744000      -1.50456651      -0.03738574      -0.12841507
Cr       6.03634000       2.94686000       2.32876000       0.23781079      -1.60768133       0.87540466
Cr      11.82812000       1.73848000       4.54870000       1.27549890      -3.45290173      -0.48621790
Cr      11.79643000       4.31741000       4.62247000       0.54733751       2.51412657       0.34470868
Cr       4.99693000       4.31723000       0.04053000       1.51050030       0.62753364       0.36755407
Cr       5.15918000       1.17938000       0.06580000      -0.24186459       3.07268342      -1.29627419
O        1.38561000       1.46893000       1.03491000       1.06147699       0.34248664      -0.24464483
O       10.47663000       4.49023000       3.41439000      -0.10152346       0.40408067       0.57771303
O       10.38546000       1.45984000       3.13934000       2.02047470      -1.42967888       2.43710863
O        1.49499000       4.38733000       1.13223000      -0.72583858       1.74129763      -0.10039956
O        6.48289000       4.33516000       1.15115000       1.02379445      -0.28141400       0.42285710
O        5.40337000       1.51241000       3.66957000       0.33336288       0.38425691      -0.46637106
O        5.40647000       4.28642000       3.54603000      -0.86964259      -0.52520220      -0.69168319
O        6.70550000       1.61484000       1.19263000      -1.11286118      -0.18248903      -0.28474827
O        9.47391000       5.66490000       1.28347000      -0.21852914       0.32999428      -1.48901216
O        2.51395000       0.24665000       3.62586000      -1.40267343      -1.40277536      -1.44519243
O        4.48270000       2.91432000       1.26447000      -0.70980273      -0.77453872      -0.98642095
O        7.52335000       2.81653000       3.54074000       0.27088422       0.66567765       0.66410292
O        2.65732000       3.16741000       3.59167000      -0.97010972      -1.00433502       0.59452013
O        9.19076000       2.79815000       0.94860000      -0.18536490       2.02676923       0.13433499
O        7.71120000       5.82431000       3.67305000      -0.55430055      -1.09492817       0.56622423
O        4.25056000       5.78096000       1.02990000      -0.03127478      -0.98396649       1.02993910
Zn       2.63861000       3.04435000       1.56482000      -0.35561491      -1.39063288       0.44556745
Zn       9.34608000       2.92635000       3.06367000      -0.69050346       1.25915603      -0.63993877
Zn       7.53841000       5.83437000       1.70876000       1.11253401      -0.04976715       0.09453018
Zn       4.29336000       5.76162000       3.13874000       0.28079579       0.84963403      -0.29524677
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.57961999 magmom=11.9999572 free_energy=-166.5805737 stress="-0.025732937171067727 -0.008873335889086518 -0.020400970164999182 -0.008873335889086518 -0.018767456258964782 0.0020231312689992288 -0.020400970164999182 0.0020231312689992288 -0.007464411597785313" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.98128000       0.10693000       2.15048000      -0.89217650      -0.51323370       0.44374757
Cr       6.02782000       2.86296000       2.37599000      -0.59255780      -0.45378788      -1.02517440
Cr      11.80683000       1.70377000       4.61316000       0.33409854      -3.69653874       2.02506443
Cr      10.01401000       4.33573000       0.00777000       0.35035973       2.26914293      -2.07202943
Cr       6.80685000       4.35672000       4.63847000      -0.45260526      -1.06287930       2.85063754
Cr       5.22630000       1.26134000       0.07323000      -2.28567329       0.43095211      -0.62435964
O        1.55326000       1.42679000       0.88604000      -0.55466712       0.15704691       0.66420658
O       10.46269000       4.71971000       3.51446000      -1.85603308      -1.51711517      -0.68145715
O       10.56826000       1.43114000       3.36953000      -2.09234720       1.07930324      -0.86300586
O        1.35102000       4.50478000       1.08432000       1.66290808      -0.66181766       0.61168730
O        6.57100000       4.26926000       1.00189000       0.34971103      -0.58598470       1.49030937
O        5.45900000       1.46244000       3.56291000       0.33025713       0.04118654       0.37045461
O        5.26199000       4.12346000       3.43271000       0.78613881       0.73177990       1.23155419
O        6.63269000       1.53823000       1.17025000       1.10744124      -0.35482468       0.76462411
O        9.40810000       5.71320000       1.17989000       0.95424665       1.93512830      -0.17357888
O        2.32204000       5.81882000       3.49128000       2.49534390       0.91166169       0.32293754
O        4.46831000       2.81490000       1.23421000      -0.66274917      -0.10227438      -0.94009425
O        7.57025000       2.78943000       3.57799000       0.23500571       0.64353167      -0.23899111
O        2.39825000       2.96715000       3.61633000       0.71772098       1.52695935      -0.82007545
O        9.16833000       3.06495000       1.04097000       0.54789111      -1.91030548      -0.64882613
O        7.65535000       5.70441000       3.74450000       0.19026003       1.20243996      -1.50672453
O        4.30442000       5.70016000       1.17224000       0.64853685      -0.14237953      -1.63880405
Zn       2.54979000       2.99425000       1.56798000       0.10620464      -0.14476430       0.09736054
Zn       9.38587000       3.04686000       2.95741000       0.52896659       0.24065006       0.61635961
Zn       7.63924000       5.81028000       1.71750000      -0.92664125      -0.35101253       0.19642808
Zn       4.33514000       5.78920000       3.21193000      -1.02964034       0.32713538      -0.45225057
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.66519863 magmom=11.9999752 free_energy=-166.67584932 stress="-0.01359125330959267 -0.020038127528018417 -0.010235667683012045 -0.020038127528018417 -0.033313241010438296 0.012912240698950037 -0.010235667683012045 0.012912240698950037 -0.020474828744923353" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87100000       0.14424000       2.17050000       1.18846122      -0.24788826       2.69329352
Cr       5.99959000       2.78230000       2.39107000       0.32524304       1.71942434      -1.07993378
Cr      10.07811000       1.58929000       0.05925000       0.37064544       1.85806200      -3.78548952
Cr      11.77255000       4.37023000       4.63817000       0.58486154       0.52019600      -1.90734973
Cr       5.09129000       4.35936000       0.01909000       0.66583124      -1.50163107       0.06464141
Cr       5.17608000       1.34094000       0.07849000       1.18040635      -1.02779975      -0.93735692
O        1.57195000       1.39271000       0.87856000       0.30720167       0.28286007       0.50579554
O       10.27058000       4.70073000       3.52254000       0.69983117       0.70985192      -0.20708086
O       10.43069000       1.51301000       3.55303000      -0.39726638      -0.26636778      -1.51548154
O        1.36394000       4.57577000       1.01756000       0.68893836      -0.89128960       0.14042544
O        6.68377000       4.06770000       1.15241000      -0.65635645       0.57367194       0.09094597
O        5.58433000       1.41826000       3.50096000      -2.02950202      -1.02806155       0.08347648
O        5.27864000       4.06036000       3.57394000       0.29551981       0.66200313      -0.02565391
O        6.62687000       1.42760000       1.18173000       0.57516110      -0.04146010      -0.02537122
O        9.52846000       0.22737000       1.02019000      -2.85327333      -2.63268919       1.83799892
O        2.41195000       5.70299000       3.36482000       0.06337024       1.15447176       0.50441947
O        4.39978000       2.73696000       1.06615000      -0.30730019       0.89255690       1.64823802
O        7.57742000       2.84358000       3.57622000       0.23605488       0.12631958      -0.48842372
O        2.30204000       2.94201000       3.51538000       0.30660749       0.43426009       0.94870757
O        9.24259000       3.08048000       1.01527000       0.40425261      -0.86118718      -0.48215975
O        7.57667000       5.69364000       3.64475000       0.74862168       0.69749524      -0.05563393
O        4.49480000       5.69646000       0.99700000      -1.27991553       0.70733166       1.74257209
Zn       2.47277000       2.92853000       1.57819000       0.39769226       0.74646984      -0.06193624
Zn       9.44488000       3.17872000       2.88758000      -0.64636062      -1.35406549       1.18554564
Zn       7.69584000       5.76144000       1.72958000      -0.59342235      -0.49303340      -0.36118734
Zn       4.33749000       5.83436000       3.25765000      -0.27530324      -0.73950111      -0.51300162
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.41347516 magmom=11.9997994 free_energy=-166.42089817 stress="-0.015205342484548133 -0.01908203759379186 -0.0010767323824377205 -0.01908203759379186 -0.02642891464042015 0.0033336410047807886 -0.0010767323824377205 0.0033336410047807886 -0.015298065151994009" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97252000       0.16018000       2.31639000      -0.56528862       0.28298611      -1.93927934
Cr       5.98710000       2.76598000       2.35299000      -0.35826512      -0.80740985       1.87665635
Cr      11.88971000       1.59101000       4.65293000      -0.98910984      -1.01525831      -0.97022338
Cr      11.83545000       4.38666000       4.47482000       0.28573848       2.03380519       2.46671404
Cr       5.17456000       4.30815000       0.05764000      -0.28180291       1.43545401      -1.20425902
Cr       5.16488000       1.34576000       0.05708000       0.44349524      -1.16027055      -0.26476287
O        1.53893000       1.36204000       0.98103000      -0.66053435      -0.38602881      -0.08070906
O       10.26857000       4.81426000       3.52763000      -0.02667295      -1.20770270       0.51045686
O       10.21063000       1.50256000       3.40924000       2.21747387      -0.17775184      -0.03549461
O        1.42102000       4.53529000       1.00609000      -0.82044040       0.38212471       0.86146053
O        6.63038000       4.01265000       1.31821000       0.50300976       2.25536675      -1.61008140
O        5.46177000       1.34231000       3.47888000       0.66262913       2.03909307       0.34641418
O        5.39414000       4.14801000       3.75922000      -0.94825420      -0.27334141      -1.23668894
O        6.66772000       1.38823000       1.16737000      -0.57110216       0.98158693      -0.30051897
O        9.32285000       0.18816000       1.16827000       4.25000505      -0.30244113      -1.68120319
O        2.46042000       0.00431000       3.32985000      -1.39392879       0.63865927       1.10916209
O        4.35828000       2.81335000       1.16841000       0.68945168      -0.07224409       0.49342914
O        7.57374000       2.90199000       3.48087000       0.52659081      -0.66455992       0.65393026
O        2.32397000       3.11568000       3.55204000       1.14845267      -2.12977788      -1.55014192
O        9.37875000       2.88577000       0.91811000      -0.41693572       1.61197182       0.58391203
O        7.58445000       5.72606000       3.65009000       0.58564718      -0.88678282       0.66910110
O        4.51792000       5.81058000       1.00013000      -1.03639272      -0.20982129       1.56421082
Zn       2.41605000       2.90358000       1.58632000       0.91185674       1.14085619      -0.49075036
Zn       9.47287000       3.23389000       2.87169000      -1.13114126      -1.16496778       0.09918095
Zn       7.70768000       5.67977000       1.72000000      -3.05664236      -0.46574098       0.78706780
Zn       4.32370000       5.83045000       3.27501000       0.03216079      -1.87780470      -0.65758310
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.4483687 magmom=12.0001488 free_energy=-165.44838169 stress="-0.055109002031194794 -0.004863690381469334 -0.040401017665380234 -0.004863690381469334 -0.03776689493183747 -0.009850863890473767 -0.040401017665380234 -0.009850863890473767 -0.028325790359704145" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.89871000       0.18083000       2.36997000       0.93519682      -1.76695427      -2.47572768
Cr       5.97246000       2.73791000       2.38089000       1.21111065       2.35277649       0.32359014
Cr       1.72926000       1.58665000       4.50364000      -0.71381695       2.44266331       3.23856965
Cr       1.80948000       4.47203000       4.41299000       0.11987517      -2.16366517       2.17867238
Cr       5.22454000       4.32471000       0.05842000      -3.23198591      -0.54415535       0.63945484
Cr       5.18162000       1.27681000       0.03317000      -1.99798620       0.82209687       2.32792393
O        1.40822000       1.31747000       1.02361000       0.84256670       0.80434515      -0.62502172
O       10.33106000       4.77378000       3.69064000      -0.88472780      -0.82432727      -0.98175581
O       10.35974000       1.54852000       3.27670000      -0.58525264       1.49429191       1.65315880
O        1.26538000       4.55687000       1.11979000       2.20272939      -0.73182835       0.69636406
O        6.54977000       4.26877000       1.24107000       0.29448446      -2.36749407       1.04117507
O        5.42062000       1.59036000       3.58599000      -0.75777812      -1.97218762       0.70275947
O        5.43337000       4.19466000       3.72760000      -0.63040329       0.25053486      -0.51094226
O        6.59701000       1.55738000       1.09715000       1.93003482      -0.51946515       0.84400099
O        9.56679000       5.75823000       1.16769000      -4.02712583       1.44732571      -1.23725481
O        2.30567000       0.25671000       3.45708000       2.90212796      -2.32912701      -1.40336032
O        4.46477000       2.88686000       1.37492000      -1.74968160      -0.26093166      -2.35823867
O        7.59637000       2.88050000       3.49279000       0.64128015      -0.32874475       0.41436704
O        2.51959000       3.00551000       3.42892000      -0.34849553       0.80196197       1.46784203
O        9.46900000       2.96854000       0.86632000      -0.29671645       0.13913904      -0.24161218
O        7.68704000       5.68823000       3.84965000       1.19417263       0.65443194      -3.04783143
O        4.40441000       0.00042000       1.19381000       0.34491889      -0.07500215      -0.94000492
Zn       2.38655000       2.93501000       1.56639000       0.73650782       0.13376953      -1.40423537
Zn       9.45491000       3.21142000       2.85575000      -0.57143276      -0.15803464      -0.14326053
Zn       7.61258000       5.57897000       1.72434000       1.93101976       2.49682000       0.50426244
Zn       4.31035000       5.73376000       3.26207000       0.50937787       0.20176071      -0.66289512
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.89378757 magmom=11.999977 free_energy=-165.9002832 stress="-0.002471747002538711 -0.001219555400218208 -0.02989857024382315 -0.001219555400218208 -0.014465830944672839 0.0004811186606974112 -0.02989857024382315 0.0004811186606974112 0.004688235961307069" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.86897000       0.11665000       2.27950000       0.60611545      -0.14616397       0.95789582
Cr       5.98438000       2.80203000       2.43726000       0.02498350      -0.84876906       0.51481813
Cr       1.70646000       1.69018000       4.49538000       1.11291887       0.06206229       0.94896313
Cr       1.94154000       4.46118000       4.50363000      -1.62729920       0.30868578      -0.22127356
Cr       5.12221000       4.34431000       0.08430000       0.20571735      -0.45270107      -0.20273270
Cr       5.13146000       1.21039000       0.10249000       1.23029261       2.13259692       0.03645971
O        1.36969000       1.41110000       0.96459000       0.01893881      -0.22432350       0.57547378
O       10.31067000       4.57481000       3.71563000       1.27705022       1.28895746      -1.39174474
O       10.49609000       1.74875000       3.40530000      -0.55041083      -2.09210388      -0.79139579
O        1.38510000       4.52530000       1.28634000       0.05002013       0.33156249      -1.36491289
O        6.46951000       4.16349000       1.25174000       1.37394619       0.80416780       0.43702973
O        5.37197000       1.59608000       3.83310000      -0.14067218      -0.42582021      -1.61647213
O        5.43050000       4.25034000       3.60523000       0.08837385      -0.38950903       0.14887424
O        6.71626000       1.64276000       1.18987000      -0.80694857      -1.19770343       0.51667165
O        9.35638000       5.78371000       0.99592000       1.09336584       1.58498373       0.53128670
O        2.55322000       0.14065000       3.38948000      -2.94729914      -0.06258463       0.46921446
O        4.42555000       2.90328000       1.25354000      -0.66317000      -0.57020212      -0.19663616
O        7.62133000       2.85515000       3.59938000      -0.64355561       0.24583509      -0.28889777
O        2.69973000       2.93226000       3.50787000      -0.56179037       1.04298361       0.53401897
O        9.45924000       3.14217000       0.83269000      -0.17878939      -1.51397128       0.70614232
O        7.85455000       5.79196000       3.69562000      -1.63358750      -0.38988351       0.92171009
O        4.35363000       5.82185000       1.17653000       0.57659184      -1.06605916      -0.59984442
Zn       2.39267000       2.97519000       1.48455000       1.51140095      -1.02407089       0.39660749
Zn       9.40504000       3.17459000       2.82149000      -0.86335650       0.00939876      -0.09166157
Zn       7.57854000       5.59252000       1.75091000       0.39237257       1.25056183      -0.21915042
Zn       4.31566000       5.63561000       3.21080000       1.05479112       1.34206997      -0.71044407
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.62371832 magmom=11.9997358 free_energy=-165.62803939 stress="-0.013363869502295511 -0.00018333136071685714 0.009967875265852837 -0.00018333136071685714 -0.055811003767706466 -0.007818796259643936 0.009967875265852837 -0.007818796259643936 -0.04971741218532204" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.89609000       0.02859000       2.23397000       1.07843388       2.99610206       0.88223214
Cr       6.01664000       2.82874000       2.50945000      -1.42970292      -1.83145295      -1.33765463
Cr      11.88811000       1.84245000       4.56655000      -0.12920499      -4.27383151       0.19128169
Cr       1.94730000       4.42048000       4.58386000      -1.96118841       3.06147767      -1.01504533
Cr       5.02254000       4.35284000       0.09829000       2.92520579      -1.03810309       0.63944120
Cr       5.13750000       1.22255000       0.15958000       0.70618806       2.98812651      -1.48241454
O        1.34560000       1.44255000       1.03789000       0.62286534      -0.18949793      -0.19066414
O       10.54858000       4.63634000       3.42836000      -2.24199521      -2.44573179       0.95865504
O       10.54634000       1.53440000       3.38513000      -0.96542981       0.47933385      -0.71594103
O        1.53047000       4.62280000       1.19123000       0.39761009      -0.71776981      -1.44086022
O        6.56282000       4.09057000       1.30618000       0.46246264       1.06244814      -1.07344006
O        5.36652000       1.42947000       3.83220000      -0.55986703       0.00338527      -1.48215485
O        5.45066000       4.22403000       3.55437000      -1.19289941      -0.24463131       0.26946983
O        6.60887000       1.47472000       1.38540000      -0.75242557      -0.15638037      -0.09431731
O        9.32060000       0.27629000       0.97432000       0.96800602      -1.52450556       0.88323784
O        2.39518000       5.79226000       3.33399000       1.73076430       1.32207543       0.42288156
O        4.35086000       2.83884000       1.07871000       0.27612290      -0.12241074       2.17839996
O        7.49440000       2.87630000       3.66675000       2.04702830      -0.15637931      -0.38749982
O        2.77929000       3.06304000       3.69798000      -0.26894011       0.27288411      -1.23004917
O        9.38713000       3.07398000       0.93325000      -0.39047026       0.93305522      -0.21910788
O        7.70357000       0.05188000       3.74105000       0.01510916      -1.50519989       0.09944344
O        4.39664000       5.68377000       1.05051000      -1.16134539      -0.21758820       2.33082722
Zn       2.46665000       2.96574000       1.41236000       0.55973872      -0.47273569       0.53203629
Zn       9.32039000       3.13673000       2.78898000       0.05394652      -0.52204541       1.93161722
Zn       7.57839000       5.68705000       1.76765000       0.47263305       0.27303121      -0.32685357
Zn       4.35398000       5.61148000       3.12648000      -1.26264567       2.02634408      -0.32352086
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.09696763 magmom=11.9999566 free_energy=-166.09876809 stress="-0.017438228262280732 0.0021208429619347 -0.011018382349871823 0.0021208429619347 -0.013415915162503912 -0.00840637719034678 -0.011018382349871823 -0.00840637719034678 -0.02576862655715517" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97587000       0.04935000       2.22050000       1.63702485       0.07976025       1.86037009
Cr       5.99148000       2.77271000       2.51861000      -0.96853849       1.26358079      -0.55440702
Cr      11.90438000       1.86034000       4.63707000      -0.00678590      -2.80881978      -1.11723437
Cr       1.83581000       4.44736000       4.60951000      -0.15619556       1.40333450      -1.35014304
Cr       5.06925000       4.31762000       0.13621000       0.63105745       0.41043622       1.37371551
Cr       5.14734000       1.32312000       0.14766000      -2.18818845      -1.59295840      -1.42711684
O        1.38908000       1.47897000       1.05748000       1.01069086       0.40823490      -0.50913347
O       10.51255000       4.39869000       3.26555000       0.22528960       1.16516714       0.06642769
O       10.49897000       1.43537000       3.32830000      -0.25131585       0.77062586       0.67247054
O        1.63136000       4.67850000       0.84406000      -0.25088482       0.02170568       1.46477329
O        6.69730000       4.18077000       1.20411000      -1.00603181      -1.01098201       0.31455392
O        5.35550000       1.33794000       3.62445000       0.59212569       1.38431083       1.35310032
O        5.35137000       4.11394000       3.61934000       0.43566199      -0.03062244       0.17993563
O        6.33944000       1.31882000       1.47229000       2.39811237       0.16623102      -0.48809680
O        9.51949000       0.35280000       1.12165000      -2.97330792      -1.80773034      -0.75071079
O        2.36454000       5.84637000       3.40992000       0.58282212       0.94210247       0.26375616
O        4.43729000       2.78906000       1.23598000       0.27041518       0.30100365       0.24405064
O        7.61109000       2.83761000       3.64232000      -1.42546341      -0.61304121       0.53018599
O        2.80129000       3.16855000       3.62481000      -1.58394532      -0.97282345      -0.25635252
O        9.24019000       3.12650000       0.94906000       0.51971911       0.35985222      -1.22745308
O        7.55503000       5.74520000       3.84411000       1.13421459       0.31442544      -1.41588084
O        4.30815000       5.62369000       1.19581000       0.22897874       0.13484448      -1.98912734
Zn       2.56132000       2.93184000       1.37999000      -0.47892759       0.86621097       0.76041129
Zn       9.24759000       3.07666000       2.85207000       1.29431180      -0.78388319       0.45715466
Zn       7.59509000       5.78160000       1.76760000       1.19159513      -0.32191311       0.23167980
Zn       4.34552000       5.68008000       3.04076000      -0.86243438      -0.04905249       1.31307057
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.44006739 magmom=11.9999617 free_energy=-166.44490567 stress="-0.04715080105355636 -0.00550608126811583 -0.024138869303116477 -0.00550608126811583 -0.009783504874870286 0.020073037461963195 -0.024138869303116477 0.020073037461963195 -0.01118413886295051" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93970000       0.07722000       2.24476000      -1.22555057       0.59682834      -0.50300117
Cr       5.93897000       2.77068000       2.50778000       1.94018784       1.04383627       0.30712533
Cr      11.90701000       1.81084000       4.62583000      -0.19014942      -1.91457433      -0.72136515
Cr       1.73825000       4.46928000       4.56092000       0.66558139       1.48929876       0.25768054
Cr       5.15802000       4.32423000       0.20802000      -0.85728466      -0.46332825      -0.63709455
Cr       5.05897000       1.33058000       0.08860000       1.12484369      -2.88471041       1.23949028
O        1.46982000       1.56053000       0.96189000      -0.38506186      -0.82886428       0.70735130
O       10.54795000       4.41707000       3.23366000      -0.36911902       1.20307338      -0.30321596
O       10.50005000       1.48852000       3.43554000      -0.72320300      -0.58860600      -0.84434744
O        1.59749000       4.71158000       0.78598000      -0.32220642      -0.49423345       1.27946238
O        6.62262000       4.08756000       1.17840000       1.03050923       0.04437596       1.24179843
O        5.40961000       1.45866000       3.66624000      -2.13765862      -1.52596850      -0.25896419
O        5.37791000       4.00252000       3.76101000      -0.53025000       1.01187602      -1.01829523
O        6.42045000       1.30725000       1.34869000       0.49870274       0.78369712       0.06582692
O        9.38929000       0.11968000       1.18713000       1.84959606       0.05734766      -1.14953269
O        2.42153000       0.23815000       3.49729000       0.05239098      -0.68983377      -0.47544508
O        4.52746000       2.81455000       1.38665000      -2.46900526      -0.25292996      -1.83900910
O        7.51268000       2.68237000       3.68334000       1.13633167       1.47958530      -0.94717404
O        2.52011000       3.08137000       3.49447000       0.21049422       0.22053939       0.10095592
O        9.20517000       3.16344000       0.80481000       0.38725313      -0.53965793       1.30233135
O        7.58510000       5.57190000       3.74686000       0.39546516       1.99600511      -0.52458258
O        4.26419000       5.65507000       1.01634000      -0.17993559       0.44075049       1.43658007
Zn       2.63112000       2.94560000       1.39059000      -0.60307911       1.39038631       0.54574829
Zn       9.23745000       2.97893000       2.94266000       0.91780980      -0.05242067      -0.30577227
Zn       7.65558000       5.83733000       1.77683000      -0.49647570      -1.11938894       0.43217304
Zn       4.30180000       5.75358000       3.01849000       0.27981333      -0.40308362       0.61127559
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.14225532 magmom=12.0000107 free_energy=-166.15151008 stress="-0.0398838060426153 0.007915485262584603 -0.007085766782897748 0.007915485262584603 -0.029454667348994438 0.0028247695923438107 -0.007085766782897748 0.0028247695923438107 -0.018059742705240706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00838000       0.12325000       2.20944000      -1.37026475       1.80714984      -2.03255356
Cr       5.94830000       2.80128000       2.51707000      -1.17983776      -0.69489865       0.06012439
Cr       1.74203000       1.74169000       4.54228000      -0.96404524      -0.61953156       0.09370663
Cr      11.85028000       4.49510000       4.52692000       0.66561253      -1.13015721       1.23653921
Cr       5.21903000       4.35166000       0.20897000      -1.18611058      -1.71420791      -1.83651773
Cr       5.03095000       1.19338000       0.08242000       0.90801767       2.35371137       0.23868964
O        1.39569000       1.52221000       0.97645000       0.92514755       0.26889878       1.12422979
O       10.57488000       4.72585000       3.28436000      -2.27142394      -2.30526417       0.94073505
O       10.42376000       1.45454000       3.48700000      -0.65014881      -0.90555050      -0.29460073
O        1.45231000       4.64259000       0.99299000       1.59408819      -1.36678128      -0.65456101
O        6.60639000       4.02906000       1.34118000       1.01804065       1.44894000      -0.22712448
O        5.19560000       1.41037000       3.70869000       1.62632484       0.90414341      -0.64875847
O        5.39360000       4.08053000       3.76121000      -0.66390367       0.53890343      -0.94525722
O        6.59032000       1.45189000       1.14838000      -0.56111074      -0.68178500       0.72109023
O        9.52939000       5.76315000       1.04250000      -1.46432945       2.46464671       1.27678214
O        2.45205000       0.32931000       3.44627000       0.46073600      -1.90801492      -0.47246102
O        4.40974000       2.80166000       1.24721000       1.71633680      -0.29905929       0.07611438
O        7.48794000       2.71862000       3.61415000       0.61292993       0.24334101       0.56332325
O        2.24472000       2.96901000       3.39677000       1.48109227       1.48641598       0.24531196
O        9.26095000       3.06446000       0.92778000       0.63421935       0.70713293      -0.02451400
O        7.63422000       5.65195000       3.69331000      -0.07598833       0.24591945       0.69768777
O        4.23412000       5.72324000       1.00916000       0.21348829      -0.52961207       1.61645505
Zn       2.63974000       3.03332000       1.43003000      -2.49416130       0.41114429      -0.07328149
Zn       9.28380000       2.86752000       3.00632000       0.52058766       0.78442640      -0.94998733
Zn       7.70502000       5.83971000       1.79636000       0.12303784      -0.31468126      -0.79370167
Zn       4.27011000       5.80372000       3.04133000       0.38166499      -1.19522979       0.06252923
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.29699267 magmom=12.0000015 free_energy=-166.31065759 stress="-0.014028006125053552 0.012837848588584274 -0.005440360860869204 0.012837848588584274 -0.03185667830711115 0.0036181188420447083 -0.005440360860869204 0.0036181188420447083 -0.008636612824303173" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.99343000       0.20620000       2.08628000      -1.25173140      -2.57056681       1.41987962
Cr       5.92516000       2.80047000       2.52350000       0.65352549       0.61108451      -1.74928300
Cr      11.84524000       1.68664000       4.44739000      -0.30307439      -1.39101912       0.96484842
Cr      11.81603000       4.42331000       4.55696000      -0.82107314       1.11392243      -0.44958814
Cr       5.20844000       4.31105000       0.10860000      -0.11730270      -0.75038411       1.18856102
Cr       5.06704000       1.12493000       0.10775000      -0.30710246       3.42629566       0.54872937
O        1.38257000       1.56483000       1.08595000       1.19270971       0.61565432      -1.21694945
O       10.28709000       4.69831000       3.56431000       0.54301768      -1.33353902      -0.43581401
O       10.30740000       1.24078000       3.50097000       0.69616625       0.40452247      -0.11598085
O        1.42956000       4.48028000       1.13162000      -1.08802109       2.63531527      -0.85021860
O        6.67386000       4.25369000       1.44382000      -0.86361351      -0.46638341      -1.21523111
O        5.25719000       1.53224000       3.65201000       0.35994174      -0.66315108       0.39449059
O        5.33220000       4.27237000       3.59122000       0.54288616      -0.68813276       0.51074482
O        6.61551000       1.53348000       1.10535000       0.38365965      -0.23830636       1.72231094
O        9.56078000       0.12141000       1.03946000      -0.85360309       0.10203027      -0.16276200
O        2.43337000       0.09227000       3.31626000      -0.36699488       0.35814188       1.36265413
O        4.56153000       2.73962000       1.08657000      -2.25498519       0.69719055       1.73720667
O        7.53611000       2.88454000       3.59607000       0.17603279      -0.80772344      -0.11933970
O        2.26693000       3.06182000       3.39296000       0.75366230      -0.09110439       1.03718109
O        9.46169000       3.00296000       1.04568000      -0.70873694       0.12020398      -0.77333380
O        7.66651000       5.80041000       3.80941000       0.67104917      -0.92102903      -1.59948427
O        4.30098000       5.67804000       1.21772000       0.33128012      -0.20516697      -2.12139019
Zn       2.54618000       3.14491000       1.46487000       2.22691677      -1.72841463      -0.14960078
Zn       9.36540000       2.79563000       3.02849000      -0.11658899       1.48689678      -0.42474601
Zn       7.74572000       5.82113000       1.78131000      -0.18221004       0.35237565      -0.26632464
Zn       4.27890000       5.79080000       3.08061000       0.70418999      -0.06871265       0.76343989
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.84442561 magmom=11.9999391 free_energy=-165.84977798 stress="-0.03641329096468114 0.012019006000964361 -0.014888212853892122 0.012019006000964361 -0.04630215294426047 -0.008505467526542502 -0.014888212853892122 -0.008505467526542502 -0.027448383660748525" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92931000       0.21129000       2.04128000      -0.17837236       2.59624383       1.32621735
Cr       5.93605000       2.87443000       2.43018000       0.95229870       0.30907613       0.49404968
Cr      11.77123000       1.60727000       4.38639000       2.91771167      -0.21217203       1.80600099
Cr      11.69653000       4.31736000       4.56383000       1.01044372       2.04314667      -0.37803293
Cr       5.18318000       4.27769000       0.04063000       0.75161760       1.13440250      -0.27589628
Cr       5.11592000       1.18222000       0.20241000       1.04948070       1.96423001      -1.56363544
O        1.53325000       1.61044000       1.04866000      -0.38244207      -1.31084445      -0.10245732
O       10.15678000       4.39517000       3.84896000      -0.66475935       0.24717574      -1.34768781
O       10.30291000       1.12127000       3.48496000      -1.34719296       0.75179481      -0.91927170
O        1.27069000       4.71378000       1.06312000       1.89640124      -2.83535521      -0.76356976
O        6.53571000       4.35599000       1.26745000       0.59564738      -1.34587746       0.38102489
O        5.51258000       1.58398000       3.67442000      -1.94687804      -1.22782125      -0.55993722
O        5.39369000       4.27410000       3.58715000      -0.43850727      -0.28557306       0.46998083
O        6.57395000       1.52241000       1.30264000       0.38596105       0.21881913      -0.58498413
O        9.44744000       0.39572000       1.08058000       0.25248488      -1.63322676      -0.07322094
O        2.31973000       5.74342000       3.40031000       1.04579374       1.14496276      -0.17570760
O        4.42988000       2.82963000       1.18968000      -0.60454088       0.12173264       0.63400567
O        7.54243000       2.91932000       3.58697000       1.07448090      -0.99762340      -0.57521091
O        2.47836000       3.11191000       3.53713000      -0.62730378      -0.71996024      -0.41929403
O        9.57836000       2.98945000       1.01304000      -1.01740518      -0.49801599       0.96571045
O        7.74625000       5.77897000       3.74132000      -0.56672918      -0.45177671      -0.00669605
O        4.44481000       5.67376000       1.06646000      -1.76396494      -0.08143196       1.56993803
Zn       2.52461000       3.19645000       1.49152000       0.21776680       0.16762694       0.10642396
Zn       9.45265000       2.79768000       3.02411000      -0.98681761       0.16293129      -0.44065754
Zn       7.76736000       5.81059000       1.74366000      -1.31288888       0.01012309       0.58097314
Zn       4.32163000       5.76071000       3.15108000      -0.31228589       0.72741297      -0.14806533
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.228551 magmom=11.9999176 free_energy=-165.23004398 stress="-0.027144251398628326 0.006240407281069721 -0.025938356976679212 0.006240407281069721 -0.03032813033168434 0.005998348911870479 -0.025938356976679212 0.005998348911870479 -0.027711203692281465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90478000       0.32805000       2.05822000       0.27790787      -3.14934426       0.11036117
Cr       5.99564000       2.98746000       2.35982000      -0.15801873      -2.20735223       2.41174606
Cr      11.83280000       1.53288000       4.42737000       0.91323592      -0.23456140       1.49281163
Cr      11.63590000       4.22254000       4.52598000       1.78215047       1.56315381       1.13276945
Cr       6.94383000       4.31987000       4.62205000      -0.56697197       1.08939676       0.69172250
Cr       5.19759000       1.30154000       0.20472000      -2.26187115      -0.42378074      -1.20521828
O        1.61020000       1.43374000       0.98998000       0.39017006       2.08753182      -0.96829310
O       10.04947000       4.23457000       3.94700000       0.86042846       2.09421528      -0.23152448
O       10.17911000       1.17971000       3.37752000       1.26821987      -0.56326127       1.13138075
O        1.29268000       4.68707000       0.94816000       0.25208423      -0.63391311       1.51580008
O        6.53988000       4.18993000       1.16484000       1.76860982       0.89502613       1.10953131
O        5.52088000       1.38703000       3.68188000      -0.60802473       1.03892201      -0.97323184
O        5.41036000       4.17156000       3.70366000      -1.29546746      -0.14577628      -0.70825105
O        6.54034000       1.49239000       1.35655000       1.17742372      -0.33137024      -0.20801943
O        9.42000000       0.30295000       1.07628000       0.02752238      -1.70072714      -0.49981146
O        2.32126000       5.80564000       3.46082000       0.04877566      -0.10886915      -1.13357806
O        4.33710000       2.93433000       1.38449000       1.62843677      -0.57299659      -1.54062573
O        7.63823000       2.80359000       3.49861000      -1.17672574       0.39543556       0.84013976
O        2.55587000       3.08541000       3.60624000      -1.35101570      -0.10839040      -0.75010532
O        9.52095000       2.90403000       1.10179000       0.03848415       0.56639781      -1.46248577
O        7.67760000       5.70904000       3.73515000       0.22382022       0.02766391      -0.31796893
O        4.32814000       5.74754000       1.07839000       0.56940515       0.09553676       0.50646494
Zn       2.50670000       3.24032000       1.52342000      -0.81309345       0.10554531      -0.12401075
Zn       9.47930000       2.80921000       2.98469000      -1.51520335       0.04469605      -0.92990933
Zn       7.72094000       5.80356000       1.73095000      -1.06832987      -0.06411325       0.52757535
Zn       4.34837000       5.76839000       3.21719000      -0.41195260       0.24093487      -0.41726947
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.40255265 magmom=11.9997923 free_energy=-165.4039159 stress="-0.008197079928330459 0.02129564426109494 -0.023832287311079458 0.02129564426109494 -0.029716342175949945 0.005256297265026226 -0.023832287311079458 0.005256297265026226 -0.019603519270127153" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94485000       0.34973000       2.06042000       0.73229482      -2.28056843      -0.46059561
Cr       6.05810000       2.97955000       2.42726000      -0.82292913      -2.38091623      -1.02591091
Cr       1.78655000       1.46264000       4.55845000      -0.94947220      -1.55086962      -1.58750069
Cr      11.68104000       4.14030000       4.53877000      -0.49615869       3.33309774       0.20971276
Cr       6.89810000       4.41055000       4.58727000      -0.76784418      -0.88383581       3.70862396
Cr       5.15524000       1.38754000       0.10071000      -0.65042203      -1.13551777       2.35954221
O        1.69490000       1.50733000       0.86389000      -0.49009409      -0.15046039       1.14442385
O       10.10874000       4.47190000       3.92866000       0.78852142      -1.07007102      -1.37272498
O       10.29136000       1.16539000       3.45168000      -0.20056121       1.30765357      -0.23853213
O        1.31923000       4.60014000       1.12870000      -0.72204496       0.80796513      -0.74270860
O        6.82095000       4.13746000       1.27115000      -1.44919273       0.04123668      -0.34234367
O        5.48841000       1.40403000       3.61523000      -0.42053105       0.91355158      -0.65931245
O        5.23654000       4.03355000       3.73523000       0.52952521       1.10069466       0.12445207
O        6.61496000       1.45336000       1.26419000      -0.05348655       0.94119567      -0.04682205
O        9.47968000       5.68609000       1.00310000      -0.48294887       2.07460626       1.06029126
O        2.31636000       0.06626000       3.31843000       1.65502510      -1.04524006       0.65976244
O        4.59138000       2.92627000       1.29753000      -2.10337302       0.41163539      -1.40029273
O        7.51774000       2.78052000       3.58012000       2.35259168       1.19891379       0.09224974
O        2.38834000       2.99697000       3.48682000       0.01003245      -0.27420971       0.26617666
O        9.45763000       2.82715000       0.98721000      -0.28750160      -0.00912769       0.67759670
O        7.61259000       5.75795000       3.74118000       0.81671204       0.48781844      -1.04891774
O        4.31940000       5.83539000       1.15452000       0.89316150      -0.47548282      -0.83243050
Zn       2.45781000       3.28351000       1.56104000       2.27008305      -1.71635715      -0.33064625
Zn       9.42498000       2.83186000       2.89380000      -0.53047250       0.29393029       0.96812094
Zn       7.60571000       5.78831000       1.74384000       1.07581208       0.25422163      -0.21841225
Zn       4.35060000       5.79008000       3.26756000      -0.69672652      -0.19386413      -0.96380201
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.45911796 magmom=11.9999902 free_energy=-164.46255283 stress="-0.018165806492337504 0.01401407987016359 -0.004460346647944297 0.01401407987016359 -0.044331550247272214 0.0028087217174302685 -0.004460346647944297 0.0028087217174302685 -0.020151885185965637" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.99318000       0.28342000       2.00344000       0.44541908      -0.00988053       4.21326713
Cr       6.08801000       2.85529000       2.45002000      -0.03223195       1.50858000      -2.38680733
Cr       0.09112000       1.32875000       0.01263000      -2.64312302       1.09796560      -3.58991347
Cr      11.71326000       4.14263000       4.55934000       1.52487612       0.15499220      -0.34439228
Cr       5.03977000       4.48295000       0.06342000       1.86319498      -1.76715428      -1.02987559
Cr       5.05881000       1.38227000       0.07112000       2.66426174       1.76002423      -1.28623439
O        1.71998000       1.59419000       0.90725000      -0.15159039      -1.39292461       0.39778917
O       10.36373000       4.57205000       3.64076000      -1.60209559      -0.13560087      -1.31868645
O       10.48908000       1.30224000       3.45098000      -0.29781513      -0.23377753      -1.00280666
O        1.28693000       4.60410000       1.22194000       1.06085298      -1.61844701      -1.93956125
O        6.80764000       4.09840000       1.36467000      -0.96903084       1.31585633      -0.79890108
O        5.43087000       1.59765000       3.52261000      -1.38214499      -2.34093063       1.07517856
O        5.17189000       4.08749000       3.76018000       0.84811857       1.13027415      -0.25730832
O        6.64838000       1.58893000       1.14158000       0.33692146      -1.09648580       0.93072796
O        9.50101000       5.65229000       1.11948000      -0.77670421       2.33154008      -0.09041856
O        2.50663000       0.02737000       3.27301000      -1.47627097      -0.35807907       0.81142963
O        4.60011000       2.94435000       1.05800000      -2.51559387      -0.28396620       2.85737305
O        7.63172000       2.96395000       3.69248000      -0.57202394      -0.11044760      -0.86061523
O        2.23715000       2.84063000       3.42571000       0.93848111       0.33429601       1.78456074
O        9.33182000       2.72321000       0.93874000       0.23831922       0.22451697       0.45799897
O        7.66354000       0.07892000       3.67536000      -0.66593990      -0.25287049       0.68896898
O        4.51904000       5.82496000       1.07335000      -1.29447439      -0.27660102       2.08294110
Zn       2.50513000       3.25542000       1.57867000       1.69687909      -0.73766803      -0.30707076
Zn       9.34054000       2.87903000       2.84030000       0.57815234       0.12250388       0.92915143
Zn       7.51740000       5.78814000       1.74799000       0.70820735       0.75434942      -0.38708788
Zn       4.32496000       5.80299000       3.27463000       1.47535516      -0.12006518      -0.62970745
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.26378232 magmom=11.9998612 free_energy=-165.27368472 stress="-0.03260382097818713 0.011773444385039926 0.010499650114480064 0.011773444385039926 -0.04162353571649371 -0.007271465866343018 0.010499650114480064 -0.007271465866343018 -0.030248633016378118" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.99304000       0.24699000       2.05420000       0.36830037      -3.80731499       2.19687934
Cr       6.09903000       2.78997000       2.36061000      -2.13314098       1.28705015       1.11053897
Cr       0.06735000       1.22059000       0.01640000      -1.62721739       4.41529394      -2.00847653
Cr      11.75333000       4.13567000       4.53142000       0.12054357       0.38495111       0.93284600
Cr       5.02691000       4.48111000       0.13669000       0.92678679       0.04988465       0.00848229
Cr       5.07459000       1.39991000       0.05439000      -0.44187968       1.61259314       0.39861234
O        1.71733000       1.45305000       1.02115000       0.28338096      -0.09073604      -1.06169246
O       10.52528000       4.51989000       3.30747000      -1.17852544       0.17999062       0.36332669
O       10.59493000       1.38934000       3.21901000      -1.17960588       0.69290536       2.15515403
O        1.34934000       4.46587000       0.97781000      -0.33594186       0.94812769       0.25027551
O        6.53488000       4.22870000       1.34503000       0.62932491       0.77177714      -0.50309247
O        5.27025000       1.54973000       3.54670000       1.64844023       1.49151820       0.35132070
O        5.34583000       4.33693000       3.76086000      -0.13261164      -1.18582945      -0.47614408
O        6.65892000       1.61341000       1.14896000       0.49530834      -0.45913694      -0.09653783
O        9.36663000       0.18904000       1.26493000       0.38838271      -1.62019506      -0.62872453
O        2.45792000       5.77944000       3.44694000      -0.10868373      -0.69759137      -0.65749720
O        4.34296000       2.95926000       1.22868000       3.01285305      -0.66040958      -0.10535106
O        7.60294000       3.11309000       3.63620000      -0.60416486      -1.56360850      -0.36959008
O        2.30803000       2.83295000       3.68725000       2.03723867      -1.06646043      -2.19556584
O        9.30312000       2.75360000       0.89526000      -0.01384194       0.69540004       0.41852729
O        7.61379000       0.06970000       3.75627000       0.20976395      -0.99831720      -0.66467572
O        4.51674000       0.03337000       1.22152000      -0.97135002      -0.37171400      -0.04411217
Zn       2.62350000       3.17501000       1.57770000      -2.25110156      -0.09702475       0.67612572
Zn       9.30155000       2.92148000       2.83831000       0.97092110       0.17950974       0.12950372
Zn       7.48128000       5.82346000       1.73339000       0.34682160      -0.05788217       0.63500143
Zn       4.35579000       5.81033000       3.24873000      -0.46000126      -0.03278130      -0.81513408
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.54575341 magmom=11.999802 free_energy=-165.55084233 stress="-0.05462118780406561 -0.01172231015368465 -0.035129291058994844 -0.01172231015368465 -0.02264331913786468 0.007661607834391388 -0.035129291058994844 0.007661607834391388 -0.028307794640864106" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93513000       0.10372000       2.14869000      -0.15858897      -0.19233681       0.35263795
Cr       6.02572000       2.81470000       2.33827000       1.68613335       1.70638393       2.05579924
Cr       1.76269000       1.26470000       4.63039000      -0.18773557       3.89708377      -0.88754127
Cr      11.79775000       4.12718000       4.51888000       1.22038095       0.42414637      -0.58633399
Cr       5.06049000       4.49562000       0.16289000      -1.11957858      -0.02218248      -1.26394966
Cr       5.07930000       1.47114000       0.06246000       0.61463828      -1.05247991       1.78241536
O        1.74514000       1.30662000       0.97124000      -0.90457905      -0.01182416       0.06067150
O       10.55647000       4.45810000       3.21480000      -1.28944164      -0.06706980       0.10248785
O       10.51105000       1.47508000       3.28531000       0.68785125      -0.83427360       0.96782819
O        1.33217000       4.52727000       0.81220000       1.75459593      -0.20758318       1.84641685
O        6.40800000       4.38611000       1.28383000       2.66902990      -0.94567349       1.58145543
O        5.41296000       1.67265000       3.65469000      -1.50677546      -0.99662324      -0.90513961
O        5.48910000       4.32786000       3.68512000      -2.05580551      -0.45959583      -0.61744806
O        6.66479000       1.59085000       1.14228000       0.03996076       0.49666598      -0.29147250
O        9.32409000       0.27003000       1.25989000       0.28260065      -1.76030666      -0.43034437
O        2.36947000       5.71249000       3.49642000       0.87795692       0.32698498      -1.23232435
O        4.55727000       2.88177000       1.37031000      -3.90541244       0.47998167      -2.59785379
O        7.45885000       2.95880000       3.53646000       2.69824966      -0.17471745       1.01781879
O        2.62782000       2.80857000       3.68320000      -0.51866370      -0.24377084      -1.27251056
O        9.32182000       2.90250000       0.84896000      -0.66178505      -1.12598840       1.22838552
O        7.55529000       5.79289000       3.81411000       0.93893358       1.06101141      -1.28744621
O        4.36626000       0.12065000       1.24266000      -0.01031671       0.03786442      -0.97627927
Zn       2.63192000       3.08242000       1.59967000      -1.16032830      -0.46320481       0.13667413
Zn       9.32170000       2.95827000       2.84970000      -0.18756925       0.00979976       0.06103463
Zn       7.48215000       0.00462000       1.74499000       0.68577764      -0.18294397       0.91999591
Zn       4.37314000       5.82110000       3.20418000      -0.48952864       0.30065231       0.23502230
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.95249194 magmom=11.9999415 free_energy=-166.95340276 stress="0.004834491384684172 0.0013223468264953976 -0.008346405032001326 0.0013223468264953976 -0.015396059941058905 -0.002781151255206233 -0.008346405032001326 -0.002781151255206233 -0.008875634087644777" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00229000       5.82771000       2.22457000       0.78928976       0.54938896      -0.81643621
Cr       5.99913000       2.91914000       2.41953000       0.53728526      -0.18077395      -0.07108442
Cr      11.86786000       1.46709000       4.54649000       1.99124662      -1.77168718       0.96128703
Cr       1.77683000       4.10943000       4.47695000       0.44596663       2.99838228       1.82185835
Cr       5.05885000       4.56622000       0.15620000       0.94257925      -2.35356904      -2.23250475
Cr       5.11196000       1.46821000       0.13295000       0.63439685      -0.30485782      -0.72862322
O        1.57658000       1.20253000       0.97631000      -0.75798110       1.34112103       0.63229814
O       10.47896000       4.42278000       3.29986000       0.16774823       0.05516710       0.47360407
O       10.47416000       1.39873000       3.49606000      -1.15247047      -0.08012289      -1.59707829
O        1.47733000       4.53798000       0.95960000      -0.16106841      -1.30137267      -0.32671408
O        6.61727000       4.29835000       1.31976000      -0.83894456       0.33988338      -0.81729636
O        5.41825000       1.65967000       3.63236000      -0.88875904      -1.41287477      -0.99174238
O        5.34690000       4.20049000       3.56555000       0.30465383       1.51115221       1.14366269
O        6.65726000       1.68527000       1.12346000       0.07807987      -0.93342177       0.69614562
O        9.41924000       0.04899000       1.14808000      -0.31889879      -0.00199174      -0.96714962
O        2.43918000       5.77142000       3.34141000      -0.30986804      -0.05003266       0.90831035
O        4.41062000       2.91317000       1.14109000       0.36303748       1.16888997       1.07671617
O        7.65242000       2.77410000       3.55469000      -1.83490757       1.10199897       0.20160481
O        2.76622000       2.82121000       3.51688000      -1.59013849      -0.59710739       1.28115594
O        9.28588000       2.91852000       0.92987000       1.11469719      -0.16524346      -1.18298420
O        7.60960000       0.00293000       3.74637000      -0.08537140      -0.35852463       0.50700099
O        4.23308000       0.09002000       1.01893000       0.09849712       0.59711246       1.38833478
Zn       2.54390000       2.96348000       1.62057000      -0.77109664      -0.44065386      -0.94516251
Zn       9.34478000       2.98066000       2.86845000       0.42681365      -0.60880714      -0.02003697
Zn       7.52486000       0.03424000       1.79746000       0.88359099       0.54853040      -0.32497779
Zn       4.36000000       0.00151000       3.16640000      -0.06837823       0.34941422      -0.07018815
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.19683559 magmom=11.9999383 free_energy=-166.19745884 stress="-0.00024834678326620606 -0.00014910294963654984 -0.003989086469635745 -0.00014910294963654984 -0.040266537878818114 -0.00634890950095182 -0.003989086469635745 -0.00634890950095182 -0.02487069874362756" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95261000       5.74174000       2.24286000       0.78799403       0.71394635      -0.15579640
Cr       6.00654000       3.01178000       2.50230000      -1.84754279      -0.77303665      -1.68349942
Cr       1.72219000       1.65089000       4.51603000      -1.57405104      -6.07138313      -0.03727429
Cr       1.93495000       4.15902000       4.48691000      -1.39409846       4.92067202       0.49312860
Cr       5.07843000       4.55470000       0.10045000       1.01240256      -1.70396461      -0.68371603
Cr       5.17679000       1.42983000       0.15980000      -1.37811795       1.39081332      -0.52881963
O        1.26381000       1.34147000       1.08137000       1.65606879      -0.54915850       0.39040654
O       10.52998000       4.42741000       3.53209000      -1.13384705      -0.70885849      -1.16954236
O       10.36723000       1.28849000       3.47651000       0.01107910       0.21619057      -0.44300904
O        1.51007000       4.37662000       1.07523000      -0.15757913       0.84796818       0.15296364
O        6.64639000       4.23606000       1.18399000      -0.27729835       0.57804753       0.55330421
O        5.34655000       1.49341000       3.45695000       1.46592362       1.81167276       0.54902211
O        5.31133000       4.27699000       3.59779000       0.33011021       0.29376094      -0.12369605
O        6.61911000       1.64711000       1.22809000       0.11621199      -0.50793833       0.10708634
O        9.52471000       5.66303000       0.92500000      -1.16477276       0.62549600       1.36211186
O        2.41845000       5.82039000       3.33457000       0.65269808      -0.13862623       0.60006385
O        4.30185000       3.06894000       1.00847000       0.54751362      -1.24791493       2.01315169
O        7.53228000       2.82456000       3.59809000       0.83312284       1.14805761      -0.28672475
O        2.64267000       2.81443000       3.51895000       0.81773830       0.45650446      -0.67855643
O        9.39410000       2.87520000       0.90372000      -0.49082370       0.93681134       0.77100746
O        7.65474000       0.08031000       3.76274000       0.32966589      -1.05784755      -0.33913408
O        4.20524000       0.02817000       0.95920000       0.26310182       1.18571774       1.14748509
Zn       2.42354000       2.82490000       1.59563000       1.10414925      -0.53966607      -0.66755614
Zn       9.38022000       2.96844000       2.88723000      -0.07946463      -0.37670682       0.42180927
Zn       7.60689000       0.08158000       1.83029000       0.75271352      -0.68297932      -1.06745904
Zn       4.33665000       0.03479000       3.12986000      -1.18289776      -0.76757820      -0.69675701
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.75579731 magmom=11.9998037 free_energy=-166.76313516 stress="-0.024128038168911473 -0.0026602257295901743 -0.022105847782446935 -0.0026602257295901743 -0.025726944866676715 -0.009335963130289112 -0.022105847782446935 -0.009335963130289112 -0.032868259901149596" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94874000       5.68101000       2.26458000      -0.09003712       1.36523908       1.11178189
Cr       5.92067000       3.04779000       2.47950000      -0.21851301       0.39838253      -1.69016459
Cr      11.85280000       1.63441000       4.50556000      -1.04355405      -2.31417149      -0.88081302
Cr       1.95529000       4.31353000       4.53901000      -2.41090727      -0.18682062      -0.12675930
Cr       5.12996000       4.47230000       0.05809000      -0.28788898       1.08344697       0.87007890
Cr       5.18305000       1.42504000       0.14526000      -0.64110065       0.78176754      -0.24489743
O        1.16279000       1.40793000       1.15958000       0.91836183      -1.99756197      -0.14592013
O       10.49999000       4.35808000       3.54475000      -0.21197818       0.70332693      -1.10937814
O       10.33410000       1.30286000       3.40649000       0.46327114       0.04313535       0.87575434
O        1.44626000       4.38233000       1.12949000       1.79291063      -0.08968437      -0.05612564
O        6.55377000       4.31316000       1.14492000       0.95979690       0.21142005       1.17605051
O        5.51597000       1.62396000       3.42494000      -1.29223576      -1.57101126       1.74554470
O        5.38913000       4.42153000       3.58733000      -0.76623214      -0.01708997      -0.05721100
O        6.55430000       1.54950000       1.29294000       0.84731571       0.74916863      -0.59856850
O        9.47190000       5.65500000       0.99422000      -0.31169932       1.02560714       0.78276769
O        2.41591000       5.83168000       3.47267000       0.05235586       0.24435769      -0.51646922
O        4.40521000       3.00037000       1.19625000      -0.90136308      -0.40182231      -0.00763402
O        7.46351000       3.08165000       3.60000000       2.01999682      -1.30939074      -0.49958852
O        2.66826000       2.80591000       3.41308000      -0.69671066       0.33436472       2.11114735
O        9.38354000       2.97734000       0.97157000       0.03257853       0.25734293      -1.06383963
O        7.71548000       0.03845000       3.77199000       0.18900956      -0.23757469      -0.68307406
O        4.29626000       0.09758000       1.06124000      -0.18412872      -0.17310131      -0.14999417
Zn       2.36669000       2.67552000       1.53564000       2.37260870       1.40452400      -0.12194612
Zn       9.41466000       2.93262000       2.92356000      -0.94189286      -0.17719252       0.04111117
Zn       7.72196000       0.09209000       1.80258000      -0.34641758      -0.76287184      -0.27457483
Zn       4.27569000       0.04562000       3.06488000       0.69645371       0.63620952      -0.48727823
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.52480187 magmom=12.0000554 free_energy=-165.53371349 stress="-0.057312795754159596 -0.020262469741812877 -0.01343977813709963 -0.020262469741812877 -0.019750993610304468 0.010001728799412026 -0.01343977813709963 0.010001728799412026 -0.03826379379408805" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96163000       5.67542000       2.34839000       1.98177576       2.36767424      -2.02881055
Cr       5.81032000       3.09277000       2.37073000       4.00385572      -1.19379789       3.59875972
Cr      11.77277000       1.56694000       4.50323000       2.99683584       1.07850302       2.32625838
Cr       1.80089000       4.40196000       4.59679000       1.08105068      -1.59143217       1.60336248
Cr       5.19522000       4.45422000       0.06078000      -0.82695890       1.24873805      -0.76906598
Cr       5.16627000       1.41366000       0.11474000       1.12386522       0.04993137      -0.14884734
O        1.25346000       1.11842000       1.10133000       1.77573524       2.20907532       0.08438956
O       10.45783000       4.41850000       3.38225000      -0.77060629      -1.32831024       2.00190332
O       10.41238000       1.33170000       3.49391000      -2.40516852      -0.56440343      -1.18543760
O        1.57686000       4.45530000       1.12934000      -0.57941944      -0.77977278      -0.65162193
O        6.53520000       4.42791000       1.31536000       0.32099642      -0.02440118      -0.87162064
O        5.56287000       1.67884000       3.71632000      -1.96409363       0.18901089      -1.80112197
O        5.42385000       4.50635000       3.56186000      -0.58785733      -0.42997226       0.62278006
O        6.59200000       1.60727000       1.18991000       0.64602028       0.64953133       0.46494810
O        9.48623000       0.02145000       1.21903000       0.23558504      -0.78508811      -2.23535740
O        2.41193000       0.06151000       3.54726000      -0.09555976      -0.54879180      -0.96855887
O        4.35120000       2.80404000       1.37845000      -1.43561124       0.76479725      -2.35319170
O        7.67598000       3.17868000       3.52752000      -1.67592377      -1.21245829       0.46694005
O        2.59283000       2.84723000       3.60262000      -0.77842592      -0.00811084       0.12347392
O        9.32307000       3.07472000       0.88125000       0.23476895      -0.69221679       0.50089549
O        7.73235000       5.84708000       3.75245000       0.00184243       0.76512336       0.02683142
O        4.40995000       0.15631000       1.09505000      -0.62068978      -1.43640543      -0.20912471
Zn       2.41935000       2.56496000       1.46222000       0.07680708       1.02892805       0.37399030
Zn       9.41378000       2.87472000       2.96421000      -0.21007095       0.00574818      -0.88941256
Zn       7.81445000       0.06412000       1.75246000      -3.42371247       0.01848816       0.91147004
Zn       4.22916000       0.08645000       2.96887000       0.89495935       0.21961199       1.00616841
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.50131826 magmom=12.0000973 free_energy=-165.50331294 stress="-0.01123209866276436 -0.01845878274346119 0.005758056296810495 -0.01845878274346119 -0.03683371387639712 -0.004527375562613128 0.005758056296810495 -0.004527375562613128 -0.01668540624856433" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93485000       5.75523000       2.35736000      -1.68829228      -0.04996565      -2.47989499
Cr       5.85323000       3.10273000       2.38234000       1.35716115      -2.14856424       2.55755497
Cr      11.81815000       1.56283000       4.62127000      -0.10373626      -0.95414482      -0.36146129
Cr      10.04779000       4.40401000       0.06008000       1.57013706      -1.42952848       0.10291201
Cr       5.23429000       4.49909000       0.03440000      -1.28530977      -1.35704238       0.20794488
Cr       5.20144000       1.38932000       0.06593000      -1.15831402       2.68291567       0.11924716
O        1.58818000       1.09912000       0.99032000      -2.25516729      -1.41036375       0.25867135
O       10.34870000       4.41277000       3.50929000       0.53782178       0.77826846      -0.53145080
O       10.25151000       1.23962000       3.52091000       1.50473823      -0.47084381       0.08055893
O        1.57178000       4.38971000       1.03962000      -1.18183771       0.02223701       0.98015324
O        6.56684000       4.49070000       1.38938000      -0.26627081      -0.46074963      -1.62284965
O        5.33298000       1.78520000       3.76012000       0.01560014      -0.78116485      -1.45139440
O        5.39076000       4.43468000       3.63653000      -0.48635047       0.39406526      -0.52537994
O        6.71244000       1.82092000       1.13373000      -0.83340611      -0.49525913       0.71292250
O        9.58006000       0.11324000       1.11739000      -1.80935408      -1.00662067       0.96623729
O        2.39224000       0.10440000       3.41842000       1.00443929      -0.65697385       1.51857151
O        4.30635000       2.77381000       1.28490000       1.89397766       1.28423241      -0.13484979
O        7.53478000       3.03049000       3.53601000       0.19989075      -0.10474050       0.29545163
O        2.37278000       2.91001000       3.85585000       1.63571759       0.63591214      -2.94572207
O        9.28105000       2.96695000       0.92721000      -0.46366984       0.45892852       2.03185422
O        7.69548000       0.09486000       3.77649000       1.06874110      -0.67771920      -1.96948141
O        4.44376000       5.84384000       1.00879000      -0.57100080       0.36844977       0.68480614
Zn       2.48231000       2.51533000       1.39466000       0.91099356       3.47438209       0.40969871
Zn       9.39416000       2.80456000       2.95614000      -0.58643022       0.67279085      -0.33059418
Zn       7.75562000       0.03998000       1.73578000      -0.23261435       1.22153687       0.17831404
Zn       4.23232000       0.15043000       2.91129000       1.22253569       0.00996192       1.24817995
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.01033505 magmom=11.999582 free_energy=-165.01124137 stress="-0.024424898667201926 -0.0036026631178264668 -0.02570449330950567 -0.0036026631178264668 -0.01108399579013505 0.0054548615717760944 -0.02570449330950567 0.0054548615717760944 -0.03375958593940307" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.04122000       5.81412000       2.24685000      -2.38860665      -1.70152397       1.83198985
Cr       5.94762000       3.04131000       2.49980000      -2.36880388       0.33233871      -2.30786705
Cr      10.11885000       1.53881000       0.05987000      -0.62592895       0.07921656      -2.28593503
Cr       9.95164000       4.35556000       0.17700000      -0.53995338      -0.94401511      -2.22398821
Cr       6.97074000       4.49745000       4.64847000      -0.43876660      -0.00166184       0.19949548
Cr       5.20553000       1.46361000       0.05179000      -0.73526499      -1.29900111       2.27840550
O        1.60562000       1.00241000       0.90205000       0.49952080       1.98774618       0.34007694
O       10.35348000       4.43850000       3.68683000      -0.36926808      -0.58318606      -1.38121692
O       10.33095000       1.09747000       3.58467000       0.93849405       1.00579909      -0.65275221
O        1.32593000       4.26797000       1.13266000       1.84030655      -0.03173745       1.67030116
O        6.56412000       4.41156000       1.20722000       0.69795399       0.14324560       0.46880944
O        5.15182000       1.75261000       3.50612000       1.25450945      -0.28020959       0.98385639
O        5.33460000       4.37136000       3.65073000       0.02658160       0.82930173      -0.62274776
O        6.64130000       1.86394000       1.15452000       0.67720167      -2.10202900       0.00545224
O        9.39631000       0.01958000       1.13753000       1.75799228       0.27723030       0.69142305
O        2.47403000       0.05077000       3.43893000      -0.54579373      -0.19263576       0.58813017
O        4.60676000       2.99932000       1.16996000      -3.79600463      -0.13807733      -0.07620736
O        7.33922000       2.84318000       3.61923000       4.30915763       1.86730293      -0.84918290
O        2.33456000       2.98487000       3.70015000      -0.18527259      -1.18089121       0.19790562
O        9.22130000       2.85407000       1.19736000       0.48913976       0.16551174      -3.30000628
O        7.72654000       0.09619000       3.61357000      -0.47636431      -0.53121252       0.80667749
O        4.39378000       5.83735000       0.96507000      -0.06431717       1.55188104       0.17356034
Zn       2.57087000       2.62520000       1.33816000       0.56866845       1.40281411       0.33518504
Zn       9.36563000       2.75252000       2.94600000       0.59931145       0.16244476       3.22786746
Zn       7.64665000       0.07146000       1.72446000      -1.31318630       0.67089901      -0.38164748
Zn       4.30461000       0.21449000       2.91845000       0.18869358      -1.48955083       0.28241504
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.85507605 magmom=11.9998956 free_energy=-165.86715557 stress="-0.0437668557071982 -0.014222808580630615 -0.01343399364375496 -0.014222808580630615 -0.03429800851329462 0.008597200384263653 -0.01343399364375496 0.008597200384263653 -0.01448474412166382" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01165000       5.77788000       2.21697000       0.10885728       0.15188569       1.91187417
Cr       5.95991000       3.00990000       2.51112000       0.15826805       1.73502677      -3.35119240
Cr      11.92144000       1.54578000       4.65482000       1.12815074      -2.21761409      -0.84447546
Cr       9.86836000       4.24033000       0.18306000       2.36025293       1.76029855      -1.83161631
Cr       6.91903000       4.53527000       4.62212000       0.28024880       0.20858288       0.34295142
Cr       5.18022000       1.47745000       0.10401000      -0.33708024       1.30218426      -1.55581315
O        1.59058000       1.15944000       0.91320000       0.31241535       0.31900573       1.48670011
O       10.37077000       4.37856000       3.67769000      -1.15341452       0.23076396      -1.26853606
O       10.57098000       1.16731000       3.55614000      -2.71364112       0.04336177      -1.26916499
O        1.28003000       4.18499000       1.40240000       0.47772568      -0.10940052      -1.18740780
O        6.60358000       4.30561000       1.08609000       0.28602018       0.00843606       1.37847483
O        5.26610000       1.72735000       3.47286000       0.74991078      -0.62575075       1.62481509
O        5.32584000       4.40324000       3.53448000       0.38023221       0.04099264       0.11381349
O        6.57507000       1.58586000       1.21200000      -0.13336857       1.96423658       0.09303385
O        9.47085000       5.78665000       1.27940000      -0.71375366       0.21212781      -0.42802664
O        2.44437000       5.79746000       3.55930000       0.76685614      -0.40401268      -0.46836646
O        4.40289000       3.13721000       1.08849000       2.03079940      -0.99434085       0.66445971
O        7.68522000       2.94638000       3.54741000      -3.74635512       0.27464573       0.62208630
O        2.30619000       2.80508000       3.57098000       0.92680219       1.30042397       0.57039646
O        9.26071000       2.79396000       1.02012000      -0.77608927      -0.90782261       1.81824527
O        7.63497000       0.03609000       3.65621000       0.11629380       0.61614762      -0.22519941
O        4.32428000       0.18457000       0.95758000      -0.58228063      -1.19566710       0.79030995
Zn       2.67129000       2.80859000       1.30878000      -2.70589965      -0.27691088       1.02794098
Zn       9.37633000       2.71343000       3.05321000       2.69572303      -0.08784926      -0.58427365
Zn       7.50011000       0.12961000       1.69149000       1.70680104      -2.01247504       0.22157919
Zn       4.37468000       0.19379000       2.94574000      -1.62347483      -1.33627626       0.34739150
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.4567654 magmom=12.0001348 free_energy=-166.4672988 stress="-0.036110754213297284 0.017728886410673557 -0.022606920697616013 0.017728886410673557 -0.034060786327509494 -0.011958203359897637 -0.022606920697616013 -0.011958203359897637 -0.0180184997928538" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.97377000       5.72266000       2.28745000      -0.80992641       0.98621971      -0.25202321
Cr       5.97102000       3.06370000       2.36795000       0.80634966      -0.02705005       1.16300327
Cr       1.83293000       1.49655000       4.53655000      -0.61123688      -1.92642241       1.65108260
Cr       9.90318000       4.18738000       0.11417000       0.76123792       0.55904824      -0.08313913
Cr       6.88553000       4.57863000       4.63854000      -0.30650799      -0.13280276       0.51493637
Cr       5.13480000       1.51564000       0.07631000      -0.45045121       0.78248295      -0.34918537
O        1.55580000       1.34938000       1.11479000      -0.39859521      -1.39773683      -0.03047178
O       10.31816000       4.37284000       3.55542000       0.19991414       0.46295073       0.45356250
O       10.47870000       1.23554000       3.41224000       0.68183602      -1.45208201       1.34241207
O        1.30135000       4.18562000       1.38613000      -0.22720543       0.79920779      -1.33870105
O        6.60697000       4.25741000       1.16016000       0.58294275       1.30996992      -0.56211367
O        5.49244000       1.70156000       3.69145000      -2.85888057      -0.25583271      -1.91028030
O        5.39441000       4.42476000       3.46721000      -0.51949528      -0.22023911       0.94335833
O        6.48161000       1.65781000       1.25249000       1.68768403      -0.75228784       0.36529599
O        9.47582000       5.71975000       1.26945000      -0.66626170       0.06960379      -1.10988126
O        2.42715000       5.68340000       3.58592000       0.77558880       0.26633469      -0.08933532
O        4.52895000       3.06347000       1.15518000      -1.99341820       0.07708438      -0.20355056
O        7.51285000       3.12657000       3.52270000       1.53623168      -1.13231153       0.05848673
O        2.44398000       2.79305000       3.58197000       0.69671701       1.18167583       0.07443130
O        9.23623000       2.63735000       1.05247000       0.19319944       0.60092969      -0.38598290
O        7.56878000       0.14688000       3.71948000       1.13221587      -0.17757879      -1.10539115
O        4.24974000       0.14156000       1.01465000       0.40175937      -0.24047047       0.58748845
Zn       2.64897000       2.94933000       1.32577000       0.21540973      -0.90297834       0.65932490
Zn       9.46759000       2.68555000       3.13455000      -1.77835382       1.54350911      -1.08630725
Zn       7.44179000       0.09293000       1.67225000       1.64223946      -0.52488089       0.34500843
Zn       4.37222000       0.11134000       2.98256000      -0.69299320       0.50365692       0.34797198
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.88935651 magmom=11.9997773 free_energy=-166.89076659 stress="-0.015453044557370689 0.022660872808062386 -0.024911446785480396 0.022660872808062386 -0.01618957520866104 -0.024717762627334924 -0.024911446785480396 -0.024717762627334924 -0.007520373861143787" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90153000       5.70699000       2.34079000      -1.17952905      -0.10317228      -1.32568706
Cr       6.02617000       3.12320000       2.29225000      -0.64999743      -1.06764079       1.40483284
Cr       1.88341000       1.40594000       4.50183000      -0.43860200       0.01674365       1.37050137
Cr       9.98336000       4.12909000       0.05903000      -0.11066195      -0.32784401       0.42385461
Cr       5.08820000       4.61424000       0.03584000       0.15257723      -0.26936314       0.44626427
Cr       5.07062000       1.53639000       0.00280000      -0.63969423       0.21549293      -0.35230004
O        1.38492000       1.28556000       1.26480000       0.87115264       0.28982781      -0.62827714
O       10.38736000       4.43838000       3.56797000      -0.93076139      -0.97948528      -1.23299818
O       10.46507000       1.10422000       3.55601000      -0.37443152       1.42491298       0.70945963
O        1.26301000       4.38124000       1.05883000       2.68008564      -0.44397842       1.39773539
O        6.61894000       4.41918000       1.10847000      -0.77737748      -1.38935859      -0.58520464
O        5.28822000       1.67283000       3.65041000       0.47496792       0.37742601      -0.25560160
O        5.40398000       4.40746000       3.57349000      -0.43485552      -0.23617342      -0.79044277
O        6.58222000       1.72228000       1.25764000      -0.21927442      -0.54576529      -0.34802594
O        9.37317000       5.64326000       1.07084000       0.46990480       1.04052270       1.32342175
O        2.49455000       5.64278000       3.56467000      -0.41135907       0.34519471      -0.94598455
O        4.45408000       3.02401000       1.17971000      -0.12689288       0.49432312      -0.36622549
O        7.44832000       3.12036000       3.56358000       2.15463477      -0.69907215      -0.05992242
O        2.64990000       2.90274000       3.62445000      -1.22112721      -1.53874575      -0.12326393
O        9.29632000       2.64599000       1.02034000       0.61906924       1.29703103      -0.35321687
O        7.67820000       0.27018000       3.65825000      -0.48216551      -0.69800174       0.40027301
O        4.28026000       0.01875000       1.09656000       0.58776198       0.67151513      -0.78792391
Zn       2.59599000       3.02497000       1.37970000      -1.05516867      -0.69456336       0.72476201
Zn       9.49847000       2.72388000       3.15364000      -0.86611823       0.33763654      -0.80081632
Zn       7.48875000       0.02479000       1.67695000       2.07092811       2.07516589       0.45742342
Zn       4.33513000       0.05477000       3.03904000      -0.16306578       0.40737173       0.29736258
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.56263644 magmom=12.0000411 free_energy=-166.56303169 stress="-0.014412550401883882 -0.0006996464968015092 -0.011586649979158153 -0.0006996464968015092 -0.02996454045498952 0.015904020985699308 -0.011586649979158153 0.015904020985699308 -0.0074539448116755355" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.93672000       5.70844000       2.33573000       0.54812094       0.47873975      -0.18204307
Cr       6.07165000       3.10837000       2.31309000      -1.00733942      -1.68767206      -0.86678885
Cr       1.91020000       1.35723000       4.53492000      -1.25785578      -0.97971309       0.28223265
Cr      10.07167000       4.02662000       0.00766000       2.17079622       5.10399967      -0.78031682
Cr       5.05435000       4.66681000       0.07635000       0.31168355      -1.99385056      -0.90558323
Cr       6.74983000       1.53206000       4.57566000       0.71008202       1.19986139       0.40346654
O        1.30724000       1.28998000       1.24989000       1.39024380       0.59399954       0.85972970
O       10.46723000       4.32017000       3.48537000      -0.13928952       0.28085607      -0.75694066
O       10.42692000       1.19324000       3.83068000      -0.95197569      -0.06511209      -2.05332394
O        1.51196000       4.56791000       0.89993000      -0.38181883      -0.53905600       0.58314220
O        6.55491000       4.37491000       0.98842000       1.96351688       0.08955468       1.73417287
O        5.12737000       1.73126000       3.53319000       2.16781264      -0.28017367       0.56754616
O        5.40576000       4.32593000       3.59802000      -0.14934501       0.48004244      -1.33833990
O        6.62351000       1.68785000       1.17993000      -0.91617776       0.14666862       0.61544393
O        9.45051000       5.64419000       1.06645000      -0.22190242      -0.00432445       0.84145008
O        2.41829000       5.69919000       3.38503000       0.07777939       0.14635776       0.34910013
O        4.36478000       3.09133000       1.10210000       0.95970466      -0.40961629       0.52519125
O        7.67350000       2.95433000       3.57425000      -2.37385817       0.68167948      -0.88237194
O        2.61683000       2.75023000       3.64927000      -0.11778379      -0.05332304      -1.33472628
O        9.44187000       2.85279000       0.98545000      -0.95928763      -2.65343641       2.36407705
O        7.69200000       0.20404000       3.69110000      -0.85640919      -0.05375142      -0.37965243
O        4.40513000       0.09513000       1.04911000      -1.15865922       0.82058441       0.93510341
Zn       2.49091000       3.05090000       1.47663000      -0.04923787      -0.86027107       0.61152554
Zn       9.46964000       2.78286000       3.13150000       0.02480257      -1.04475968      -0.34999974
Zn       7.62741000       0.04565000       1.70192000       0.09853651       0.53845917      -0.53679670
Zn       4.29524000       0.02111000       3.11107000       0.11786112       0.06425683      -0.30529793
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.31004614 magmom=11.9999735 free_energy=-165.32640653 stress="-0.044763287460897645 -0.007266090585061171 -0.03188288748995332 -0.007266090585061171 -0.022099598490159172 0.016646189579700054 -0.03188288748995332 0.016646189579700054 -0.02119126746653374" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.85087000       5.74088000       2.33019000       3.51038227       1.55776885       1.17479244
Cr       6.07524000       2.96494000       2.29135000      -1.46436127       1.79724090      -2.16081077
Cr       1.87108000       1.31217000       4.58344000      -1.25428174       0.84583970       0.12677591
Cr       1.83940000       4.06718000       4.61491000       0.02343584       0.95738335       1.18510129
Cr       5.04055000       4.64866000       0.06356000       0.80727951      -1.35635818      -0.12019358
Cr       6.69786000       1.57922000       4.52507000       2.45570389      -0.44200521       3.25770536
O        1.40856000       1.44429000       1.24824000      -0.82110562      -1.82574374      -0.61596106
O       10.64466000       4.24532000       3.34910000      -0.94619335      -0.13075922       0.26626192
O       10.29868000       1.28328000       3.78029000       0.68072003      -1.66760858      -0.35005648
O        1.68072000       4.67158000       0.86672000      -0.87918509      -0.71367049      -0.02601010
O        6.67005000       4.29540000       1.13476000       0.08902205       1.40243110      -0.23241323
O        5.32244000       1.74389000       3.51938000      -2.88662501      -1.15811106      -0.52559534
O        5.44820000       4.35533000       3.45801000      -0.65488323       0.50237575       0.82839037
O        6.48224000       1.67734000       1.17427000       1.59089885      -1.86437494      -0.56654615
O        9.52154000       5.61122000       1.15192000      -1.59445525       0.19628955      -2.12302589
O        2.32977000       5.81322000       3.30498000       1.47813097      -0.68455856       1.53598142
O        4.52926000       3.12428000       1.10201000      -2.28803095      -0.47224006       0.26136946
O        7.51075000       2.88215000       3.43578000       2.14660390       0.95677860       0.95486668
O        2.52822000       2.59068000       3.44791000       0.29107519       0.96046097       1.89123229
O        9.49328000       2.83448000       1.19646000       0.69185815       0.15129761      -2.89347728
O        7.53207000       0.05315000       3.68542000       0.77103683       1.38241302      -0.98755504
O        4.38914000       0.30428000       1.05385000      -0.62936660      -1.19655769       0.44425654
Zn       2.36493000       3.02746000       1.60967000       1.28191343       0.51138044      -0.55515041
Zn       9.42324000       2.79452000       3.09162000      -0.55848063       0.06433152       0.41973017
Zn       7.77126000       0.11293000       1.70818000      -1.97975417      -0.05433748      -0.45354403
Zn       4.26801000       5.84590000       3.17368000       0.13866201       0.28033383      -0.73612448
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.13488613 magmom=12.0000367 free_energy=-166.14060251 stress="-0.03167055334053218 0.008014584549104413 -0.0070941724416903945 0.008014584549104413 -0.020741149021015603 0.002175399581264443 -0.0070941724416903945 0.002175399581264443 -0.02421679259720228" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95135000       0.00247000       2.36544000       1.47156477      -1.94520581      -1.38931169
Cr       6.02770000       2.88486000       2.16251000       0.10576986       1.61664928       1.77277688
Cr      11.92128000       1.35130000       4.65216000      -0.22375583      -0.90315130      -1.52742373
Cr       2.00021000       4.11120000       4.62732000      -2.43004220       1.29885146      -1.78198127
Cr       5.05102000       4.59778000       0.07143000       0.40350497       0.42803624      -0.26935645
Cr       6.74107000       1.57868000       4.60018000      -0.48958581      -1.37341882      -0.70141953
O        1.39159000       1.28922000       1.13959000       1.33942793       0.36717153       1.13514915
O       10.75530000       4.28918000       3.31574000      -1.45626168      -0.89260292      -0.63418875
O       10.28064000       1.08957000       3.56651000      -0.85535530       2.03238327       0.70107148
O        1.60836000       4.63425000       0.84141000       2.42817208      -0.31682940       1.87810171
O        6.70433000       4.38876000       1.23605000      -1.24018299      -0.67014514      -1.20731441
O        5.20240000       1.60935000       3.49068000       1.31814762       1.69173826       0.28501196
O        5.46096000       4.42411000       3.45699000      -0.21640822      -1.25750134      -0.00754068
O        6.54839000       1.46688000       1.13972000      -0.13820521       1.55608031      -0.34995681
O        9.47083000       5.59352000       0.94608000       0.63811952       0.94720606       1.70093928
O        2.44911000       5.80410000       3.50689000      -1.19788270      -0.33603843      -0.90522209
O        4.39357000       3.06291000       1.15264000      -0.58816110      -0.30642420      -0.48363733
O        7.53430000       3.01817000       3.41970000      -0.07863511      -0.27347017       0.82903573
O        2.52204000       2.64378000       3.57287000       0.74500311       0.26815094      -0.06230604
O        9.62074000       2.87524000       0.93161000      -1.75797887      -0.49071584       2.04331883
O        7.47766000       0.17373000       3.59267000       0.60589205       0.48054524       0.76062056
O        4.30550000       0.17249000       1.02771000      -0.18619840      -1.03726802       0.24672823
Zn       2.28922000       3.00872000       1.71959000       1.01210487      -0.37763152      -0.79308967
Zn       9.36082000       2.79668000       3.05435000       0.76885213       0.49752453      -0.27735560
Zn       7.81669000       0.18354000       1.69065000      -1.04396480      -1.18895816       0.13379319
Zn       4.25204000       5.84006000       3.20250000       1.06605932       0.18502393      -1.09644298
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.4489935 magmom=11.9998367 free_energy=-165.45943185 stress="-0.006440059426686649 0.02129545705327022 0.0010092011760804744 0.02129545705327022 -0.03503784701462547 -0.005829529640331649 0.0010092011760804744 -0.005829529640331649 -0.025119386700265603" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.98022000       0.03142000       2.35542000      -2.70461387      -2.01741463      -1.30006871
Cr       5.95630000       2.89473000       2.09787000       0.18856049       0.95925094       3.86145284
Cr      10.03100000       1.36347000       0.00464000       1.26363362       1.30430190      -0.22127653
Cr       2.05363000       4.18713000       4.58641000      -2.26985225      -0.25602828       1.72310417
Cr       5.06821000       4.57906000       0.02661000      -0.64647387      -1.04597524      -1.65863324
Cr       4.99174000       1.50306000       0.03513000      -1.48327469       1.48011253      -1.21723647
O        1.55804000       1.18608000       1.12863000       0.26895613       1.49696130      -0.17123337
O       10.66506000       4.26295000       3.24650000       0.17957497       0.17322145       0.51436886
O       10.14229000       1.18817000       3.40751000       1.92829990      -0.72635856       0.77930667
O        1.73808000       4.49701000       1.01051000      -0.86160385       1.28541902      -0.63377014
O        6.45941000       4.35659000       1.09545000       2.06811846       0.43553309       0.85001949
O        5.28886000       1.71929000       3.48401000       0.07196548      -1.08290794      -0.26791528
O        5.49168000       4.25015000       3.55684000      -1.81417758       0.77926763      -1.91587377
O        6.60131000       1.56791000       1.03762000       0.15200357       0.07880603       0.64551609
O        9.54915000       5.68935000       1.00844000      -0.70008030      -0.58345612       1.32258489
O        2.41489000       5.72157000       3.55869000       1.49609470       1.29079284      -0.75449971
O        4.20309000       2.98044000       1.13958000       1.89575504      -0.41844604       0.01271471
O        7.55487000       3.11324000       3.58101000      -0.40553513      -1.39771411      -1.00742204
O        2.68798000       2.78837000       3.73880000       0.03258684      -1.03163990      -1.58191657
O        9.45569000       2.91479000       0.92929000      -0.13757297       0.05969096       0.50119251
O        7.53796000       0.28329000       3.66755000       0.28536375      -1.87676584      -0.95808077
O        4.24039000       5.74922000       0.96850000      -0.56647314       2.58558033       1.76602322
Zn       2.26514000       2.96299000       1.79751000       1.13948151      -1.90516722       0.33101108
Zn       9.33597000       2.82434000       3.00109000       0.14887359       1.16391437      -0.46556374
Zn       7.79798000       0.19581000       1.67721000      -0.49949146      -0.90846640       0.23436982
Zn       4.29033000       0.00036000       3.18167000       0.96988104       0.15748789      -0.38817402
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.85725179 magmom=11.99998 free_energy=-165.87423626 stress="0.006891593746066976 0.007210568984730002 -0.02361464337253173 0.007210568984730002 -0.007017754949130263 -0.015141048249653751 -0.02361464337253173 -0.015141048249653751 -0.0212538257255289" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.05562000       5.82618000       2.29944000      -1.08802920       0.17032858      -1.24236641
Cr       5.86150000       2.94456000       2.21921000       2.74619799       0.78570127       0.80080654
Cr      11.71850000       1.40318000       4.63190000       2.58738759       1.02696199       1.12238520
Cr       1.98211000       4.22394000       4.60009000      -1.19629794      -0.00610414       1.17160867
Cr       6.80729000       4.54831000       4.55209000      -0.46401548      -1.08595776       0.73480704
Cr       4.94252000       1.47788000       0.09612000       1.55838702      -1.08638906       0.13928184
O        1.73333000       1.27842000       1.14771000      -1.92101892      -0.91431718      -0.40330463
O       10.65779000       4.33018000       3.27672000       0.01499652      -0.42034193       0.97610182
O       10.32645000       1.24192000       3.43632000       0.30283336       0.23680319       0.31092131
O        1.68559000       4.54888000       1.07202000       0.10672487      -1.31691889      -0.33568290
O        6.46913000       4.37096000       1.03660000       0.59475963       0.36748066       1.15509063
O        5.47776000       1.65606000       3.44823000      -1.91939460      -1.71798359      -0.39743615
O        5.32504000       4.22733000       3.42349000      -0.21131668       1.18379647       0.97813720
O        6.64034000       1.77026000       1.01373000      -0.08141957      -1.64741927      -0.03245169
O        9.57965000       5.77196000       1.27699000      -0.31283911       0.30844533      -2.03268402
O        2.52024000       5.77845000       3.48553000      -0.15661331       0.38503337       1.19718112
O        4.36186000       2.87778000       1.16130000      -1.86829702       1.19436365      -0.24685810
O        7.42580000       2.95470000       3.55447000       1.10469722       0.35764014      -0.91039242
O        2.84902000       2.81805000       3.68379000      -1.55293997      -0.50287722       1.23791509
O        9.25146000       2.95649000       1.01772000       1.51595749      -0.32877599      -1.77195999
O        7.60326000       0.01349000       3.65986000      -0.37234934       0.63866650      -0.47678222
O        4.17096000       0.03840000       1.08994000       1.22703226       0.65044126      -1.09277348
Zn       2.30460000       2.83953000       1.88297000       1.10150176       1.25485782      -0.85726457
Zn       9.32334000       2.90695000       2.93112000      -0.28854908       0.22519165       0.72266463
Zn       7.74002000       0.15340000       1.67714000      -1.34213533      -0.30761908      -0.17458781
Zn       4.39493000       0.01765000       3.13012000      -0.08526015       0.54899224      -0.57235671
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.85275588 magmom=11.9998587 free_energy=-165.85338289 stress="-0.02599756551134915 -0.019912098732329724 -0.016087041968650354 -0.019912098732329724 -0.05686676184583608 0.0032561345686064826 -0.016087041968650354 0.0032561345686064826 -0.04689994774264029" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.07283000       5.79152000       2.20728000      -0.49447472      -0.47001054       2.16343774
Cr       5.86861000       3.00288000       2.35894000       0.82682368      -1.26459128      -2.79983575
Cr      11.80840000       1.49018000       4.65261000       2.42939947      -2.72674929      -0.22192446
Cr       1.84819000       4.20665000       4.65759000       0.33189036       2.70059226       0.98121219
Cr       6.76303000       4.49224000       4.49217000       1.06512805      -1.16460304       2.44898184
Cr       4.97596000       1.42322000       0.14578000       3.58183131       2.58336801      -2.86174759
O        1.56228000       1.23958000       1.13699000       0.34287642       1.67203642      -0.42934249
O       10.70898000       4.43898000       3.50097000      -2.70195163      -0.28587000      -2.45895348
O       10.54587000       1.31551000       3.49463000      -2.04499541       0.60855685      -1.35264398
O        1.53442000       4.44515000       1.02849000       1.76727938      -1.08712895       1.24772235
O        6.55684000       4.42110000       1.14565000      -1.31834259      -1.16848238       0.04137637
O        5.47355000       1.43780000       3.40936000       0.83910945       3.26916182       0.16711891
O        5.23040000       4.31500000       3.44736000       0.43329046      -1.27763387       1.26887946
O        6.63785000       1.69556000       1.01058000      -0.76150078      -0.02784977       0.17334243
O        9.56460000       0.05014000       1.19266000      -0.77732010      -0.57466152      -0.17635013
O        2.57178000       0.02234000       3.56565000      -0.28055279      -0.52009889      -0.71186583
O        4.35059000       2.93008000       1.13193000      -0.92128082       0.72794922       0.21039753
O        7.42434000       2.87691000       3.40811000       1.13953684       1.05949213       1.13032975
O        2.67862000       2.78898000       3.84927000       0.71661243      -0.34709973      -1.62617967
O        9.33326000       2.92751000       0.85622000      -0.96507177       0.55611499       2.72301060
O        7.62040000       5.70541000       3.57529000       0.09656788       1.19500636       0.43601743
O        4.28988000       0.20949000       1.02200000      -1.48631098      -3.79478276       1.63445390
Zn       2.39191000       2.76307000       1.92583000       0.91988732       0.79627150      -0.94164163
Zn       9.30145000       3.00287000       2.89124000       0.49433782      -0.12407252       0.49301462
Zn       7.62003000       0.09963000       1.66383000       0.08817087       0.21051002      -0.71051625
Zn       4.47232000       0.05748000       3.05086000      -3.32094012      -0.54542505      -0.82829386
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.76465241 magmom=11.9999439 free_energy=-166.7676693 stress="-0.01487058994663368 -0.014825221053431566 -0.02115692025456873 -0.014825221053431566 -0.009526672953434224 0.002172951561521126 -0.02115692025456873 0.002172951561521126 -0.046049897066379665" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.05803000       5.74649000       2.22238000      -1.67058062       0.80703922       0.61954975
Cr       5.93788000       3.01406000       2.34672000      -1.10051101      -0.43321653      -0.05411021
Cr       0.04095000       1.46661000       0.00994000      -2.86481983       0.73100424      -1.68605656
Cr      10.13366000       4.27307000       0.05975000       0.35027692      -0.05889139      -0.33098775
Cr       6.80011000       4.40672000       4.57084000      -0.18113592       1.51898488       0.46635166
Cr       5.12819000       1.42380000       0.08868000      -2.85824095      -1.11511349      -1.65859384
O        1.45846000       1.39115000       1.09537000       1.54715539      -1.45335490       1.09252517
O       10.49032000       4.49077000       3.47558000       0.20832834       0.39521556       0.00332327
O       10.48219000       1.50160000       3.39324000       0.92535363      -1.14619391       0.58367108
O        1.54689000       4.24761000       1.16001000      -0.70699250       1.82474073       0.04838667
O        6.38547000       4.28731000       1.21113000       1.73001220       1.39657817      -0.51288534
O        5.55160000       1.67120000       3.45713000      -1.67501100      -2.30354750      -0.06583624
O        5.23802000       4.19272000       3.68059000      -0.40598569       1.00696214      -1.30826899
O        6.52238000       1.60341000       1.03503000       2.51057923       0.56686898       1.74002614
O        9.45355000       0.02797000       1.05140000       0.10226937      -0.96562372       0.92373669
O        2.51095000       0.00390000       3.51264000       0.41222736      -0.39136479      -0.04381224
O        4.25913000       3.01617000       1.10981000       1.73729505      -1.30098984       0.71971142
O        7.53785000       3.00648000       3.47003000      -0.39809520      -0.50541646       0.37842104
O        2.61400000       2.84587000       3.75097000      -0.00090443       0.58837691       0.37785252
O        9.32401000       2.92088000       1.07463000       0.28623474      -0.01710252      -2.36331030
O        7.62892000       5.80357000       3.61615000      -0.40984177      -0.15346574       0.22584438
O        4.29216000       5.80247000       1.00555000       0.14157528       1.72314505      -0.25297013
Zn       2.51210000       2.73719000       1.91127000       0.30799305       0.53580472      -1.08328299
Zn       9.31078000       3.07757000       2.88732000       1.15016470      -0.59168496       1.47964381
Zn       7.50651000       0.05160000       1.61958000       0.95752237      -0.37893498       0.16855358
Zn       4.41762000       0.08138000       2.95423000      -0.09486872      -0.27981985       0.53251738
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-167.25470996 magmom=12.0000496 free_energy=-167.25491818 stress="-0.015776888454019814 0.0020646976912871455 0.0009176537660784721 0.0020646976912871455 -0.03332454780381227 -0.018041742848280116 0.0009176537660784721 -0.018041742848280116 -0.03592180443955209" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94804000       5.73697000       2.28434000      -0.83350005       2.40559856       0.03107096
Cr       5.95273000       2.99270000       2.33829000       0.80489968      -0.42036006       1.84428514
Cr       1.79809000       1.47959000       4.59155000       0.45359008       0.61224480       0.32475466
Cr      10.06177000       4.31166000       0.08703000       1.03242788      -0.34630808      -1.63962731
Cr       5.05346000       4.41408000       0.00856000      -1.42011472       0.03805322       0.37415415
Cr       6.91765000       1.37737000       4.61518000      -0.87721983       1.44055128       0.78874422
O        1.52945000       1.31763000       1.15302000      -0.31345533      -0.14497943      -0.11479336
O       10.38314000       4.61973000       3.50942000      -0.51551890      -0.79797685       1.14446791
O       10.60411000       1.47493000       3.42812000      -1.36209485       0.00371392      -0.46403476
O        1.42124000       4.41865000       1.27419000       1.17881893      -1.81181105      -1.54981166
O        6.47671000       4.34412000       1.17155000       0.67203197      -0.49982182       0.32975922
O        5.40856000       1.58989000       3.54710000      -0.15544090      -0.00365130       0.00829464
O        5.23292000       4.22654000       3.67927000       0.28087549       0.39156817      -1.44776834
O        6.65030000       1.64675000       1.23694000      -0.48417583       0.07327884      -0.64806374
O        9.38885000       5.69608000       1.10934000       0.11798446       1.99932664       0.94059555
O        2.47672000       5.78290000       3.43180000       0.35497579       0.35450411       1.05720836
O        4.49209000       2.86077000       1.20851000      -1.62636274       0.06808125      -0.83394569
O        7.55260000       3.05015000       3.59046000       0.31143426      -0.93348066      -0.77966320
O        2.59666000       3.04953000       3.72389000      -0.03696232      -1.40685991       0.12640565
O        9.33615000       2.90298000       0.94973000      -0.30452870      -0.22510412       1.00828179
O        7.56005000       0.02399000       3.72163000       1.37323594      -0.71042873      -2.06005577
O        4.31916000       5.81629000       0.93799000      -0.23999594       0.34970278       1.08159380
Zn       2.63348000       2.74414000       1.83397000      -0.41595705       0.62161332      -0.68084454
Zn       9.37641000       3.10195000       2.94435000       0.35101634      -0.95615623      -0.14957337
Zn       7.45713000       5.84191000       1.58600000       1.68487869       0.56473988       0.66069307
Zn       4.35223000       0.08273000       2.89294000      -0.03084232      -0.66603853       0.64787262
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.70497665 magmom=12.00001 free_energy=-166.7140129 stress="-0.008331292759305754 -0.010248566454428194 -0.007802725022761735 -0.010248566454428194 -0.018272810593991662 0.00576474449201999 -0.007802725022761735 0.00576474449201999 -0.017894633049684805" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96428000       5.82691000       2.34228000       1.47168688      -0.47494103      -0.03438344
Cr       6.00514000       2.94126000       2.43982000      -0.36976403      -0.63570852      -1.74785051
Cr       1.80390000       1.53525000       4.54106000       0.15900229      -1.52791855       2.57732775
Cr      10.04485000       4.32239000       0.03986000       0.97049222       0.06955923       0.17790326
Cr       5.00065000       4.46187000       0.06760000       1.57924883      -0.65740364       0.23833646
Cr       6.87742000       1.37112000       4.52562000       1.21960692       0.16508993       1.11248331
O        1.51609000       1.22538000       1.14600000       0.03934344       1.58695071      -0.48144711
O       10.30708000       4.67922000       3.75480000      -0.68503046      -0.46478401      -1.13907821
O       10.51981000       1.44272000       3.42921000      -0.94591870       0.67690944      -0.09725592
O        1.37201000       4.46399000       1.18020000       0.64223015      -0.58033460       1.22475634
O        6.61809000       4.23906000       1.14791000      -1.13673596       0.07573222      -0.18767566
O        5.27438000       1.49668000       3.65400000       0.76499458       1.40152526      -0.59657673
O        5.33573000       4.32710000       3.45273000      -0.14385286       0.01092999       0.64787199
O        6.67968000       1.70172000       1.29194000      -0.32818503      -1.47440489      -0.99574654
O        9.42572000       5.79423000       1.30362000      -0.51656361       0.13526276      -1.66906657
O        2.43061000       5.78735000       3.49411000       0.10945547       0.39061792       0.14341114
O        4.51937000       2.74103000       1.20535000      -0.78888255       1.59021902      -0.46203573
O        7.56654000       2.89983000       3.56555000       0.17422579       0.81792333      -0.09048015
O        2.55332000       3.00463000       3.76868000       0.52579000       0.15676732      -1.86382324
O        9.32024000       2.81888000       0.89793000       0.11582831       0.30680087       1.44197508
O        7.64024000       5.77840000       3.59862000      -0.52867623       0.81496529       0.82746636
O        4.35022000       0.14037000       0.99251000      -0.21029344      -2.13377821       0.03339025
Zn       2.73200000       2.77710000       1.70670000      -1.96082779       0.10750644       0.05726812
Zn       9.45968000       3.06732000       3.01180000      -0.38888581      -0.45490188      -0.33535033
Zn       7.49379000       5.83029000       1.59325000       0.66225731       0.55250610       0.24380465
Zn       4.29016000       0.04819000       2.86919000      -0.43054571      -0.45509050       0.97477542
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.91113718 magmom=11.9999625 free_energy=-165.92161093 stress="-0.030508351804305646 -0.01256295999373005 -0.017926294783691805 -0.01256295999373005 -0.023532433672121652 0.018153963403533396 -0.017926294783691805 0.018153963403533396 -0.01627414701444132" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.88204000       0.08997000       2.41007000       1.13215076      -1.28885798      -0.05580265
Cr       6.08456000       2.84317000       2.46685000      -2.86090376       0.53343617      -3.81287105
Cr       1.83694000       1.56009000       4.63379000      -1.98744184      -0.11615449       0.69217432
Cr      10.09266000       4.32280000       0.02250000       0.28416788      -0.06694252       0.51576487
Cr       5.02850000       4.49072000       0.10189000       1.20672421      -2.16140545      -1.14663501
Cr       6.87353000       1.37097000       4.50412000       1.43123611       0.37602314       2.23797523
O        1.44763000       1.39966000       1.06156000       1.09233100      -0.73344901       1.13872145
O       10.19505000       4.62369000       3.83955000       0.65920879       0.02061154      -1.39574453
O       10.30205000       1.43919000       3.46003000       1.58805890      -1.07123935       1.13509781
O        1.34439000       4.36019000       1.18402000       0.46145015       0.66751163       0.78970568
O        6.47145000       4.02307000       1.07806000       2.12894804       2.56910653       0.12393874
O        5.28019000       1.66634000       3.64544000      -0.70810816      -1.05517284      -0.39813978
O        5.47842000       4.38932000       3.36169000      -0.41065814      -0.27106305       0.72533075
O        6.54959000       1.54155000       1.15578000      -0.10668566      -0.35254406       0.41950681
O        9.44448000       0.10430000       1.23381000      -0.41156688      -0.74130736      -1.28752845
O        2.35793000       0.00390000       3.56425000       0.38841082      -0.15735601      -0.55556478
O        4.46361000       2.93268000       1.05933000      -0.16564038      -0.92702641       0.81808913
O        7.57901000       2.83642000       3.51622000       0.86729302       0.69306295      -0.06823091
O        2.58135000       2.84977000       3.48445000      -0.98929492       1.07820458       1.49146990
O        9.33364000       2.84788000       1.10439000       0.66288818       0.44717863      -1.76444056
O        7.62298000       5.76919000       3.66239000       0.20926840       1.12512517      -0.85173162
O        4.41094000       0.01337000       0.99444000      -1.41828999       0.43451518       0.91285902
Zn       2.71752000       2.82406000       1.56284000      -1.85177433       0.41355098       0.02996917
Zn       9.53167000       3.01302000       3.06449000      -1.21685265       1.29501452      -0.45338461
Zn       7.58019000       0.01380000       1.62152000      -0.30458537      -0.82296294      -0.06520170
Zn       4.20374000       5.83007000       2.90349000       0.31966584       0.11214044       0.82467276
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.8043135 magmom=12.0000426 free_energy=-165.8107885 stress="-0.03134662215637793 -0.017651583229243935 -0.018178783164029055 -0.017651583229243935 -0.02591293213932285 0.010289761544372176 -0.018178783164029055 0.010289761544372176 -0.019277461223081657" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.86970000       0.11756000       2.47989000       0.98818110      -1.40621259      -1.27685185
Cr       6.07705000       2.74883000       2.31087000      -1.56809686       2.31010178      -0.83348965
Cr      10.17850000       1.65262000       0.12009000      -0.49799339      -2.81584073      -1.61582683
Cr       0.02602000       4.24546000       0.02809000      -0.11488989       3.46857010      -2.57012515
Cr       5.13471000       4.44986000       0.04275000      -0.09245735       0.56910862      -0.31495884
Cr       6.90075000       1.40480000       4.57874000      -3.15255751       0.00730414      -1.37569860
O        1.48475000       1.47005000       1.11472000      -0.37829236      -1.92634317       0.63884552
O       10.29707000       4.61174000       3.66088000       0.48465701      -0.44263716       0.04930008
O       10.34321000       1.29259000       3.73053000      -0.63921322       1.83243056      -0.94902343
O        1.29877000       4.44819000       1.29780000       1.01081394       0.54003262       0.06551941
O        6.60843000       4.22858000       1.06723000       0.96114260      -0.21939394       0.65731467
O        5.19370000       1.67816000       3.50603000       0.69824808      -0.90664636       0.72019019
O        5.56221000       4.36604000       3.47271000      -1.36324955      -0.52060163      -1.20125449
O        6.38237000       1.30724000       1.10266000       2.61026980       1.51129615       2.49897952
O        9.43895000       0.09315000       0.96384000       0.28433665      -0.79867895       2.92906502
O        2.32005000       0.04977000       3.54659000       0.63208742      -0.16328004       0.14875702
O        4.45587000       3.00551000       1.03870000      -0.16177707      -1.48089053       1.02887123
O        7.63946000       2.87491000       3.42677000      -0.22682988      -0.49124189       0.54316239
O        2.40164000       2.85989000       3.46616000      -0.03869690       1.79382996       1.23278540
O        9.43368000       2.96451000       1.07611000      -1.23680825      -0.79716463       0.95187552
O        7.61153000       0.05804000       3.65452000       0.47687783      -0.17594609      -1.27519983
O        4.28123000       5.74674000       1.03435000       0.09011059       0.42591885      -0.56754499
Zn       2.58533000       2.90799000       1.40263000       0.67904809       1.11091194       0.75103810
Zn       9.56696000       2.99430000       3.09684000      -0.62286125      -0.57670372      -0.16214270
Zn       7.66346000       0.00521000       1.64948000      -0.25223958      -1.00246644       0.04709456
Zn       4.12248000       5.75777000       3.00027000       1.43018997       0.15454317      -0.12068226
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.76326912 magmom=11.9998004 free_energy=-165.7650118 stress="-0.0216457000494012 0.005658181989619505 -0.015568172919378554 0.005658181989619505 -0.02845716704893264 -0.003176264391786586 -0.015568172919378554 -0.003176264391786586 -0.011735276907618199" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90652000       0.06672000       2.47226000       1.11486096       0.81880622       0.55072056
Cr       6.00486000       2.77258000       2.16975000       1.10212127       3.07567423       3.54300109
Cr      10.10601000       1.68397000       0.18703000      -0.30011609      -3.16355518       0.17410692
Cr       1.86222000       4.27099000       4.63745000      -1.66093316       4.54760270       1.70208728
Cr       6.98366000       4.47138000       4.59652000      -0.64903013      -0.18561966       1.08455477
Cr       6.80018000       1.43442000       4.59597000      -1.00256133      -1.73458036      -1.02432566
O        1.45905000       1.29819000       1.24243000       0.32663386       1.83862100      -0.64486313
O       10.53172000       4.54126000       3.54041000      -1.87047175      -0.38123781       1.01380878
O       10.33303000       1.43102000       3.83445000       0.25443813      -1.57613476      -1.35045988
O        1.38113000       4.62134000       1.25124000       1.66443172      -1.36762361      -0.66707233
O        6.77592000       4.30132000       1.10157000      -1.97814517      -1.53220725      -0.79056453
O        5.24006000       1.55283000       3.46063000       0.57285835      -0.00896363       0.96324425
O        5.48111000       4.20467000       3.48911000      -1.09825065       0.34456118      -0.80186299
O        6.49869000       1.38500000       1.29113000       0.31868916      -0.73771547      -2.24221738
O        9.54907000       5.82437000       1.15612000      -1.24796928       0.76608089       0.15390969
O        2.34443000       0.04384000       3.57605000       0.36901321       0.49279179       0.35907889
O        4.43156000       2.84989000       1.17599000      -0.99598956       0.60219824      -1.44628854
O        7.58225000       2.84571000       3.42587000       0.08082784       0.37734127       0.69550371
O        2.28296000       3.01479000       3.59359000       1.96300061      -2.03837371      -1.29153504
O        9.31272000       2.99473000       1.17212000       0.98517942      -0.19039990      -0.76878712
O        7.65180000       0.09893000       3.57078000      -0.17072831      -0.06631301       1.44075613
O        4.20687000       5.72200000       0.93336000       1.18089037       0.04434682      -0.06203947
Zn       2.47540000       3.03105000       1.28161000       0.68776534      -0.40811424       0.71844874
Zn       9.56847000       2.95577000       3.11751000      -1.49506534       0.37808363      -0.18175231
Zn       7.73940000       5.80614000       1.67434000      -0.21034194       0.05947381      -0.30027775
Zn       4.12104000       5.69785000       3.08889000       2.05889247       0.04525683      -0.82717468
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.78747715 magmom=11.9997404 free_energy=-165.79970544 stress="-0.047590527504968574 0.008601173004958131 -0.01957522996081407 0.008601173004958131 -0.039665712915138804 0.01652588158899691 -0.01957522996081407 0.01652588158899691 -0.016280856181121475" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00493000       0.06353000       2.48345000       1.60902298      -0.31025512      -0.12718970
Cr       5.97043000       2.90076000       2.19799000       0.26312101      -1.99139515       0.66491888
Cr      10.04007000       1.63121000       0.25171000       1.44493154      -0.50171135      -1.57029157
Cr       0.08241000       4.39209000       0.00824000       0.10625069      -1.41550022      -0.35088067
Cr       6.99842000       4.50603000       4.52956000      -2.91360897      -3.58174509       0.87283768
Cr       6.67558000       1.38899000       4.58932000       2.73892855       1.10050041       1.69684266
O        1.42836000       1.44135000       1.21873000      -0.02857524      -0.13360054      -0.05714710
O       10.51374000       4.46190000       3.63922000      -1.09376673       0.56587158      -0.70071663
O       10.40574000       1.32580000       3.67996000      -0.47855181       0.29275494       0.06391891
O        1.58672000       4.65395000       1.03572000      -0.64014957       1.53480540       1.12007367
O        6.56620000       4.09560000       1.00258000       2.17377012       1.78708451       0.44606517
O        5.36067000       1.44594000       3.52440000      -2.18254974      -0.19701708      -1.96328255
O        5.33224000       4.09594000       3.43830000       0.07747035       1.20694419       0.51710318
O        6.62633000       1.47997000       1.16375000      -0.67541183      -0.48949160       0.24238973
O        9.51914000       0.00094000       1.35285000       0.59315064       0.06351274      -1.55769940
O        2.39653000       0.07848000       3.67078000       0.45931189       0.40365945      -0.74180156
O        4.34948000       2.81910000       1.11182000       0.05985223       0.14630227      -0.22599775
O        7.46924000       2.86660000       3.53910000       1.15942797       0.25726398      -1.26019983
O        2.52168000       2.94315000       3.52406000      -0.91080440       0.85389793       2.20146833
O        9.33011000       2.99131000       1.17439000       0.40864697       0.47058751      -0.36468447
O        7.65609000       0.02461000       3.72659000       1.52793732       1.43383395      -2.63470485
O        4.36811000       5.73700000       0.81978000      -1.45280913      -0.06958046       2.64125595
Zn       2.41979000       3.10104000       1.22020000       1.74654650      -1.90584659       1.18743180
Zn       9.50065000       2.93033000       3.12977000      -1.15925596      -0.17838601       0.23112998
Zn       7.77528000       5.76138000       1.68334000      -3.17589063       0.31117242       0.11916886
Zn       4.21949000       5.65582000       3.12881000       0.34300528       0.34633793      -0.45000871
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.50357499 magmom=11.9999137 free_energy=-166.50598102 stress="-0.009283346659105114 0.021478079284927735 -0.011532745029554734 0.021478079284927735 -0.019181624435797035 -0.008976676830310169 -0.011532745029554734 -0.008976676830310169 -0.006042619430538129" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01443000       0.03728000       2.47281000      -2.27681603       0.13422976      -1.68896249
Cr       5.96130000       2.92376000       2.26506000      -0.28893440      -2.20960517      -2.01261767
Cr      10.06178000       1.60941000       0.22765000       0.44863064       0.13522181      -1.43325413
Cr       0.07287000       4.38242000       0.00694000      -0.84556760       1.10635670       0.20814034
Cr       6.88155000       4.41582000       4.50437000       0.38598772       1.07776610       0.71991569
Cr       6.66354000       1.34986000       4.65063000       2.22316962      -0.95091352      -0.10264631
O        1.39250000       1.57044000       1.17839000       1.11804416      -1.21075739       1.39943893
O       10.38001000       4.55397000       3.64598000       1.33727544      -0.16190967      -0.40650402
O       10.44559000       1.28155000       3.57845000      -0.10281730       1.64794207       0.46881594
O        1.63974000       4.89042000       1.00705000       0.78415275      -1.73172712       1.17087673
O        6.58072000       4.17060000       1.00808000       0.33541957       0.30445659       1.06032396
O        5.27124000       1.37612000       3.38253000       1.32832777       1.79515326       0.53237454
O        5.28306000       4.14871000       3.47870000       0.91957233      -0.82536996       0.65144589
O        6.59647000       1.51667000       1.04584000      -0.66595212       0.27141526       0.40699610
O        9.57267000       0.05888000       1.26535000      -0.84854341      -0.52871977       0.09348938
O        2.48665000       0.12685000       3.63287000       0.25896205      -0.31420988      -0.24285534
O        4.33571000       2.84903000       0.99498000       0.13219981       1.06030147       1.02364995
O        7.48788000       2.92914000       3.45236000      -0.06073221      -0.79065812      -0.32960529
O        2.60802000       3.01923000       3.85181000      -0.21358111      -0.08447014      -1.03416405
O        9.42968000       3.05694000       1.10497000      -0.80280143      -0.27862489       0.84330441
O        7.77242000       0.02578000       3.59619000      -1.89990551      -1.07150940       0.96919994
O        4.40736000       5.77846000       1.05811000      -0.40909019       0.19776901      -0.67597803
Zn       2.44240000       3.08881000       1.22116000       0.57994343       0.84702429       0.30994497
Zn       9.38011000       2.89868000       3.14765000       0.50125507       0.00650860      -0.12240403
Zn       7.66201000       5.73423000       1.68365000      -0.38784240       0.44793365      -0.89493748
Zn       4.33151000       5.63926000       3.13951000      -1.55035665       1.12639647      -0.91398792
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.1087373 magmom=11.9996967 free_energy=-166.1094226 stress="-0.05745882316896682 0.0013596211814102639 -0.0199108335721884 0.0013596211814102639 -0.04788702401092982 -0.0007090692531967821 -0.0199108335721884 -0.0007090692531967821 -0.0406124463715555" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.09812000       0.02110000       2.37501000      -1.81117611       1.83285698      -0.82766231
Cr       5.94920000       2.82130000       2.22501000      -0.26749331       2.52760086       0.10010112
Cr      10.11287000       1.60111000       0.11248000       0.83588033       1.02108816       0.51699197
Cr      10.15863000       4.41636000       0.00664000       0.97597346       0.60706746       1.19201457
Cr       6.78752000       4.37356000       4.55525000       1.93754439      -0.37142620       0.80041324
Cr       5.01122000       1.23605000       0.05629000      -2.09123396       2.02324591      -1.65622266
O        1.47983000       1.48201000       1.36315000       0.42233316       0.88692565      -0.50798571
O       10.53299000       4.67076000       3.57329000      -1.37404063      -0.93958111      -0.05591197
O       10.50896000       1.58964000       3.63569000       0.25878915      -1.25972518      -0.01563108
O        1.74282000       4.79159000       1.15958000      -0.29382432      -1.06857244      -0.76328049
O        6.59119000       4.27285000       1.16175000      -1.52489416      -1.48625238      -0.84933242
O        5.40958000       1.58272000       3.37288000      -0.87032400      -2.14349309       1.28953229
O        5.33181000       4.10797000       3.60501000      -1.42006380       0.63355250      -1.04706078
O        6.42115000       1.60330000       0.99669000       3.72646410      -1.43154304       0.05804614
O        9.58317000       0.06114000       1.15636000      -0.95524473       0.11699015       0.85895847
O        2.56175000       0.09233000       3.51487000       0.16803084       0.18225198       1.21816608
O        4.43146000       2.97434000       1.03427000      -1.09494843      -1.17701132       0.76171391
O        7.44362000       2.91068000       3.31589000       0.62945368      -0.17795852       1.91827629
O        2.72690000       3.05098000       4.03398000       0.20127041      -0.74563603      -0.95516752
O        9.42294000       3.13399000       1.16492000      -0.20699119      -0.95536402      -0.08084879
O        7.55158000       5.75583000       3.63794000       0.34508101       0.00141923      -0.52861453
O        4.36104000       5.81763000       1.12595000      -0.30206770      -0.54166883      -0.79398182
Zn       2.50591000       3.09822000       1.24475000       0.05762590      -0.93819052       0.26550714
Zn       9.26883000       2.86318000       3.16328000       1.09556995       1.09302751      -0.87426504
Zn       7.48705000       5.74588000       1.64641000       1.93515368       1.51338659       0.09193468
Zn       4.40162000       5.68111000       3.10799000      -0.37686771       0.79700972      -0.11569080
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.35809417 magmom=11.9998056 free_energy=-165.37514113 stress="-0.04458758522785705 -0.0006992870545324588 -0.016236281357676394 -0.0006992870545324588 -0.05437487608981593 0.014828930744312607 -0.016236281357676394 0.014828930744312607 -0.027590008002942895" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.09472000       0.07486000       2.25158000      -1.33356106      -0.19703908       2.80990855
Cr       5.92129000       2.80237000       2.20617000       1.32264368      -0.48028474       3.76087679
Cr       0.05461000       1.65590000       0.01498000       0.79072974       0.06543594       1.47802309
Cr      10.07973000       4.47511000       0.09018000       1.34891924      -0.81023151       0.40645882
Cr       5.01719000       4.31564000       0.01211000      -1.89645400      -0.41716142      -2.22294701
Cr       5.05732000       1.19955000       0.03603000       0.26386599       2.04011787       0.95127578
O        1.62068000       1.51062000       1.47350000      -0.73554160       0.32542070      -1.73097154
O       10.58163000       4.64821000       3.48818000      -1.09369768      -0.44551814       0.25234409
O       10.59080000       1.72600000       3.66622000      -0.83048729      -1.52544415      -1.01704950
O        1.66473000       4.64985000       1.22313000      -0.67123693      -0.24184155      -1.58266407
O        6.40364000       4.17975000       1.15688000       2.14594380       1.50900360      -0.10432847
O        5.47777000       1.52651000       3.59166000      -2.03753314      -0.36524078      -1.79763617
O        5.20508000       4.12665000       3.59020000       0.88060103      -0.35234585       0.00301899
O        6.72408000       1.49411000       0.94581000      -1.82424934       1.69960669      -0.42042508
O        9.44018000       0.09223000       1.21578000       0.80453514       0.24542700      -0.10012158
O        2.56092000       0.07579000       3.58803000      -0.24935854       0.15675181       0.35922743
O        4.38557000       2.87849000       1.19644000       0.23592536      -1.12337440      -1.14823383
O        7.42688000       2.88161000       3.49908000       0.06880216      -0.34289689       0.15342207
O        2.88972000       2.86638000       3.97030000      -0.93020995       0.96871332      -0.20875722
O        9.45720000       3.10967000       1.15243000       0.19323365       0.07244249      -0.26649923
O        7.37365000       5.69915000       3.60464000       1.55495191      -0.78524612      -0.88092080
O        4.24249000       5.76275000       1.00363000       0.32066229       0.24476109       1.06180560
Zn       2.59139000       3.04998000       1.27656000      -0.78415130       0.21863458       0.15347460
Zn       9.21418000       2.87446000       3.14318000       1.42953337       0.79052277      -0.60136038
Zn       7.38631000       5.81708000       1.60547000       1.92517417      -1.60403361       0.80220850
Zn       4.45874000       5.76791000       3.06024000      -0.89904067       0.35382035      -0.11012943
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.69248906 magmom=11.999956 free_energy=-165.70994047 stress="-0.01885828785525117 -0.007257722238010079 -0.017276223095914995 -0.007257722238010079 -0.028899866418522643 -0.007943705409735062 -0.017276223095914995 -0.007943705409735062 -0.013623752685331907" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01764000       0.11145000       2.27268000      -1.06332402      -0.35605918       3.04260311
Cr       5.93698000       2.79969000       2.36958000       0.85802171      -0.56213105      -0.61181266
Cr       1.92965000       1.72882000       4.62850000      -1.37868566      -1.71231105      -0.13729478
Cr      10.05523000       4.47380000       0.19802000      -0.91233183       0.33044409      -2.29831897
Cr       4.93188000       4.25163000       0.05356000       1.24622718       1.45275303       0.15507892
Cr       5.09972000       1.25467000       0.00515000       0.65650595      -2.14436444      -0.17896418
O        1.56896000       1.50991000       1.29928000      -0.37607530      -0.53757226      -0.62166882
O       10.51261000       4.56978000       3.48114000       0.05750390       0.01373580       0.11093503
O       10.60600000       1.54767000       3.58472000      -0.27248471      -0.19544729      -0.21722571
O        1.43874000       4.61777000       1.05387000       2.67891496      -0.47127462       1.16281348
O        6.50965000       4.22667000       1.10865000      -0.52390473      -0.69037182       0.22063802
O        5.30197000       1.43664000       3.59417000       1.13526798       2.02402684      -0.02165081
O        5.23206000       4.06619000       3.52625000      -0.52015214       1.01451760       0.22305218
O        6.77198000       1.65325000       0.86729000      -0.80905692      -0.62296333       1.47711287
O        9.47535000       0.13141000       1.27167000       0.04130537       0.02619921      -0.39401864
O        2.46084000       0.11106000       3.69299000       0.68345338      -0.16290499      -1.16386379
O        4.44746000       2.56269000       1.22098000      -0.89347946       1.72902513       0.06597651
O        7.40609000       2.80723000       3.68334000       0.98865987       0.23292698      -2.22762441
O        2.85279000       2.88600000       3.83081000      -0.31166746       1.30112037      -0.96010569
O        9.51821000       3.04251000       1.10780000      -1.05820560      -0.30085586       0.74753615
O        7.47536000       5.65785000       3.51802000      -0.33659677       0.08761531       1.40641662
O        4.19945000       5.68240000       1.02272000       0.50549044      -0.03997629       0.24203902
Zn       2.64618000       3.00309000       1.31432000      -0.70853300       1.22996993       0.34460704
Zn       9.23441000       2.93159000       3.09031000       1.16092238       0.24843767       0.35335695
Zn       7.38537000       5.82308000       1.59854000       1.15736451       0.38460794      -0.15370598
Zn       4.46475000       0.00309000       2.99995000      -2.00514003      -2.27914770      -0.56591147
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.43365101 magmom=11.9996604 free_energy=-165.4473678 stress="-0.03168730849701836 0.012122104628079217 -0.024143124589276244 0.012122104628079217 -0.026163600863848033 -0.018193347163838483 -0.024143124589276244 -0.018193347163838483 -0.024008068817527463" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.03423000       0.11507000       2.45792000       1.41691838      -1.47532673      -2.65176619
Cr       5.98880000       2.79733000       2.48908000      -1.64403442       1.13506830      -4.33550911
Cr       1.95606000       1.75774000       4.54433000      -0.72148823      -0.17709888      -0.67343531
Cr      10.00584000       4.47024000       0.21188000       3.30074927      -0.81250608      -0.21715039
Cr       4.91141000       4.28170000       0.07374000       2.27348839      -1.79462364       0.78127998
Cr       6.94092000       1.19541000       4.64089000      -1.02009812       1.18805544       0.89662451
O        1.43344000       1.37483000       1.02919000       2.20515771      -0.30215946       2.46567037
O       10.54582000       4.50081000       3.57916000      -1.56635841       0.11214625      -1.32531714
O       10.58105000       1.37285000       3.56175000      -2.16754554       2.12432450       0.79685923
O        1.56346000       4.45987000       0.95308000      -1.12447647       1.43793408       0.95724800
O        6.54192000       4.15838000       1.12475000      -0.29943736       0.68140710       0.42215037
O        5.32181000       1.60135000       3.57607000      -0.06547047      -2.49676263       1.20469687
O        5.25551000       4.14423000       3.50964000      -0.03664333       1.07263153       0.17641401
O        6.59050000       1.74092000       1.02760000       1.75785201      -2.41215340       0.77821152
O        9.52272000       0.10301000       1.24045000      -2.05612431      -0.00859637       0.40850077
O        2.45847000       0.13316000       3.56685000       0.76056224      -0.35041849      -0.60871410
O        4.45776000       2.55360000       1.22296000      -0.82344689       1.49356177      -0.32336962
O        7.50164000       2.74391000       3.50780000       1.08286467       0.41051583       1.07660942
O        2.65842000       3.08739000       3.53205000      -1.34044364      -0.73377068       0.66353038
O        9.41758000       2.94733000       1.13568000       0.04557336       0.84311115      -0.88903285
O        7.53663000       5.62012000       3.74261000       0.54902298       0.33061719      -2.13860548
O        4.30100000       5.65885000       1.03921000      -0.44955192       0.80145686       0.05515479
Zn       2.65173000       3.01765000       1.37430000      -0.84415151      -0.64730518       0.90582372
Zn       9.32403000       3.00765000       3.05078000       0.96517513      -0.19061805       0.34006760
Zn       7.44953000       5.81789000       1.59618000       0.77915317       0.02935963       0.06513087
Zn       4.37493000       5.84277000       2.92337000      -0.97724670      -0.25885004       1.16892777
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.89784983 magmom=12.00013 free_energy=-165.89946913 stress="-0.03444768825951402 -0.011049925208096008 -0.010146126993092123 -0.011049925208096008 -0.034138551929867235 0.01938772584541261 -0.010146126993092123 0.01938772584541261 -0.013621417855356588" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94895000       0.02486000       2.50870000      -0.76270274       1.99481270      -2.43551017
Cr       5.99135000       2.85487000       2.41571000      -0.26200376      -0.69961278       0.32919587
Cr       1.95964000       1.80456000       4.43790000      -2.21570306      -4.55884079       2.12023114
Cr      10.10276000       4.39903000       0.20225000      -0.98541407       1.68414251      -1.46807128
Cr       5.00875000       4.25448000       0.08794000       0.93046373       1.27639150      -1.39467460
Cr       5.20154000       1.17541000       0.00158000       0.35488451       1.47029896      -1.32113194
O        1.48910000       1.31250000       1.00587000      -0.19717628       0.97822999       0.81353453
O       10.44454000       4.51620000       3.59371000      -0.14009012       1.43440054      -0.05462301
O       10.33054000       1.50655000       3.68575000       1.64451389      -1.84488936      -0.65429865
O        1.46499000       4.54954000       1.04377000       0.87476666       0.23313382       1.20459414
O        6.48795000       4.17448000       1.20733000       0.90858987       0.18191175      -0.12480611
O        5.41864000       1.43903000       3.71241000      -0.35242934       0.79153635      -0.92024291
O        5.30504000       4.33071000       3.56448000       0.38642708      -1.75672681      -0.22509332
O        6.57103000       1.42375000       1.32865000      -1.54712792       1.95306408      -0.73354327
O        9.33552000       0.00277000       1.23594000       2.26273570      -0.36598870       0.22184465
O        2.47255000       0.16692000       3.37524000      -1.05075882       0.11677681       1.13068662
O        4.42788000       2.84912000       1.19471000       0.14470265      -1.19613155       0.43986571
O        7.63241000       2.74358000       3.43714000      -1.18521570       0.52323952       1.40280851
O        2.24133000       3.09826000       3.40056000       1.94861027       1.60297021      -0.50396451
O        9.35715000       3.00324000       0.97815000       0.46823010      -0.09241298       0.73811409
O        7.64714000       5.62396000       3.71350000       0.15089416       0.66040891      -0.28962165
O        4.37008000       5.75981000       0.99402000      -0.78376946      -1.42103495       0.96870567
Zn       2.60327000       3.00821000       1.46344000      -1.26186697      -0.67658303      -0.24793158
Zn       9.45632000       3.06436000       3.03224000      -0.78834055      -0.75857671      -0.67761006
Zn       7.54137000       5.80630000       1.60095000       0.45187221      -1.71446243       0.95389095
Zn       4.25691000       5.81665000       2.90185000       1.00590794       0.18394244       0.72765117
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.21392021 magmom=11.9998665 free_energy=-166.21447597 stress="-0.04206089918872445 0.0005851839727456845 -0.018905735895007263 0.0005851839727456845 -0.041824263405204724 -0.019294628375343723 -0.018905735895007263 -0.019294628375343723 -0.03823931885824707" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.86140000       0.05343000       2.42017000       2.11715896       1.48730724       0.32035612
Cr       5.99169000       2.89585000       2.38436000      -0.52078704      -0.79234069       1.10330446
Cr       1.86382000       1.71385000       4.42841000      -0.32099192      -0.16138176       1.20601764
Cr      10.15868000       4.36380000       0.13241000      -0.56921873       1.84004414      -1.12305019
Cr       5.13441000       4.27962000       0.00560000      -0.12967230       1.12434477       1.35116510
Cr       6.97086000       1.21012000       4.63820000      -1.28841834       0.56051284      -0.33461884
O        1.41223000       1.48133000       1.04954000      -0.59625651      -0.31241581       0.38112745
O       10.34953000       4.72571000       3.65267000      -0.43578311      -1.40911442       0.18702436
O       10.37896000       1.39177000       3.70654000      -1.13635853       0.96679793      -0.77582783
O        1.42945000       4.67930000       1.22849000       1.19658924      -1.17809963      -1.04835112
O        6.56373000       4.21237000       1.25230000       0.63925663      -0.14931600      -0.84257784
O        5.47019000       1.40572000       3.70019000      -1.58438593       0.45707505      -0.84689753
O        5.40657000       4.19973000       3.60365000      -1.45377713       0.26191330      -0.61268703
O        6.33237000       1.39855000       1.38507000       2.48728491      -0.24511647       0.18932052
O        9.50828000       5.70201000       1.24140000      -2.69519129       1.62322289      -0.49794387
O        2.32690000       0.22908000       3.41903000       1.81905193      -1.30626829       0.09660403
O        4.46199000       2.92917000       1.22477000      -1.30841373      -0.59197806      -0.15888691
O        7.54095000       2.81267000       3.59966000       1.79679841       0.20244206      -0.74300555
O        2.21897000       3.17694000       3.37303000       1.07054593      -1.22063137       1.56229686
O        9.36982000       3.01613000       0.97818000       0.12595684      -0.43667223       0.68149184
O        7.74623000       5.73507000       3.67255000       0.06939144      -0.19497589      -0.25448857
O        4.36003000       5.71218000       1.00601000      -0.10499652      -0.92828283       0.02104903
Zn       2.50816000       2.96952000       1.51877000       0.89623748       0.28784121      -0.95910151
Zn       9.54075000       3.07258000       2.99835000      -0.90430429      -0.51337047       0.21017147
Zn       7.63062000       5.73677000       1.64109000      -0.17430752       0.63331027       0.36189743
Zn       4.20507000       5.80144000       2.92929000       1.00459110      -0.00484776       0.52561047
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.62935583 magmom=11.9998115 free_energy=-166.63913559 stress="-0.004196320438531268 0.00859497547974706 -0.011111762341851295 0.00859497547974706 -0.014618054761219496 -0.01647091655651751 -0.011111762341851295 -0.01647091655651751 -0.010914421882693846" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.88477000       0.15201000       2.32241000       1.66374562      -1.50710156       0.82851403
Cr       5.97683000       2.90366000       2.41571000      -0.39384239      -1.02154567      -1.26052705
Cr       1.74048000       1.66366000       4.50640000      -1.55004747      -1.20739474       0.37120728
Cr      10.15692000       4.37460000       0.01264000      -1.00065414       1.08127416       0.95061251
Cr       7.00253000       4.38288000       4.61159000      -1.03306977      -2.04681193       2.48850608
Cr       6.89328000       1.24223000       4.61349000      -0.60433348       1.86673288       1.18684657
O        1.18718000       1.59841000       1.11527000       2.19770709      -1.40696964       2.05646188
O       10.24769000       4.72511000       3.74945000       1.12886327      -0.47350864      -1.46381408
O       10.31912000       1.41994000       3.61616000      -0.17494407       0.20340999      -0.26641410
O        1.54158000       4.63578000       1.23531000      -1.23143689       0.37731939      -0.38627140
O        6.70250000       4.14768000       1.17778000      -0.68053616       0.02626746      -0.01545559
O        5.34935000       1.47735000       3.58566000       0.15339466      -0.52585264       0.37769786
O        5.32420000       4.09869000       3.57972000       0.08598781       1.71612108       0.09131336
O        6.41692000       1.43118000       1.29957000       0.95837841      -0.46679380       0.14013645
O        9.42703000       5.81390000       1.15183000       1.18549334       0.82782623      -0.54440885
O        2.42356000       0.09957000       3.52897000      -0.84214179       0.08475298      -0.29488683
O        4.35724000       2.87497000       1.24483000       0.80633637      -0.19982890      -0.72045539
O        7.65767000       2.86384000       3.65036000      -0.62315988      -0.21103428      -1.16214001
O        2.48272000       3.02467000       3.58152000      -0.01038637      -0.13249272      -0.48292731
O        9.35980000       2.94780000       1.10563000       0.23311539       1.04868827      -1.86360394
O        7.78934000       5.83939000       3.67689000      -0.35878715      -0.42106961      -0.45434394
O        4.35045000       5.60037000       0.98253000       0.24773739       0.82725770      -0.12487581
Zn       2.44550000       2.94587000       1.52926000       1.21590823       0.62507103       0.10734457
Zn       9.58033000       3.05427000       2.97461000      -0.90684269       0.49522215       0.68550936
Zn       7.70491000       5.68767000       1.69731000      -1.76385205       0.75086804       0.00346291
Zn       4.21126000       5.78272000       2.98756000       1.29736672      -0.31040724      -0.24748855
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.12472335 magmom=12.0000199 free_energy=-166.12477635 stress="0.00044328018570472953 -0.02624925324962026 -0.00641187356414582 -0.02624925324962026 -0.04265391503208733 0.03217843927485177 -0.00641187356414582 0.03217843927485177 -0.026574127219969483" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87016000       0.15037000       2.29301000      -1.04805229      -3.28360317       1.10308892
Cr       5.94664000       2.85772000       2.40222000       0.19964475      -0.71469039      -0.69336874
Cr      11.70160000       1.63651000       4.63125000       2.28751504       0.77165760      -1.60564046
Cr      11.86357000       4.38958000       4.59338000       1.95649709      -0.06952425       1.20101126
Cr       7.06400000       4.42717000       4.64829000      -2.14309546      -2.30483832       0.70140256
Cr       5.00024000       1.34140000       0.00908000       2.47291543       0.48402947      -0.35217530
O        1.26158000       1.49728000       1.37615000       1.53701180       2.15070252      -2.27791294
O       10.40254000       4.59022000       3.59736000      -1.06995014       0.88715116      -1.66150751
O       10.28028000       1.46489000       3.53911000       0.33197429      -1.09106727       0.32984270
O        1.38494000       4.59896000       1.10547000       1.02290239      -0.26883642       0.99117693
O        6.65743000       4.04324000       1.10648000       1.16661823       1.42630624       0.47782167
O        5.29401000       1.49299000       3.54522000       0.19089326      -0.21888151       0.06983702
O        5.29760000       4.23606000       3.52954000       1.49260544      -0.80856212      -0.39012607
O        6.65217000       1.43878000       1.16787000      -1.12364263       0.10862286       0.63260140
O        9.47443000       0.23821000       0.97704000      -0.90931393      -2.95662996       2.59218950
O        2.40413000       5.80686000       3.57057000       0.32099268       1.42354940      -1.48353260
O        4.45132000       2.78960000       1.12528000      -1.25610072       0.76543108       0.38150680
O        7.59837000       2.84305000       3.51440000      -0.53286821       0.57252150      -0.11668267
O        2.76650000       2.76903000       3.76473000      -1.83185273       0.91937476      -0.38153119
O        9.35415000       3.08841000       0.94225000      -0.89858950       0.00878685       1.36225311
O        7.70137000       5.81879000       3.67583000       0.15241887       0.77247467      -0.60906523
O        4.38513000       5.70658000       0.93461000      -0.55359522      -0.27558192       1.26748095
Zn       2.43874000       2.95961000       1.54344000       1.38816394       0.80100465       0.27816800
Zn       9.57246000       3.06479000       2.96627000      -2.07546461       0.01386117      -0.68470493
Zn       7.70599000       5.67391000       1.75276000      -0.82760582       0.61607555      -0.65114705
Zn       4.28557000       5.74866000       3.04882000      -0.25002195       0.27066583      -0.48098610
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.86882293 magmom=11.9998949 free_energy=-165.87315328 stress="-0.03186470182950756 -0.02058515963959821 -0.019899156526251568 -0.02058515963959821 -0.02735916165604306 0.0043855381852292725 -0.019899156526251568 0.0043855381852292725 -0.04382184884519319" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01092000       0.02271000       2.29687000      -2.11757078       3.72078511      -3.52361292
Cr       5.93107000       2.75182000       2.34666000       0.08087970       1.43861312      -0.75966209
Cr       9.83894000       1.65950000       0.00639000       2.05538210      -1.59102679       1.39050049
Cr       1.73992000       4.36323000       4.54997000       0.04540434       0.84033974       1.47253686
Cr       5.26241000       4.39131000       0.02518000      -1.70002285       0.65641082      -1.04854821
Cr       5.00140000       1.43932000       0.07826000       1.69896848      -2.56169656      -0.94398759
O        1.53199000       1.51855000       1.35870000      -1.58527958      -1.54015482      -0.50223796
O       10.51366000       4.55770000       3.25636000      -0.87586729      -1.71821352       2.67236418
O       10.30715000       1.34792000       3.53819000      -0.90301272       0.56737671      -0.29099692
O        1.33695000       4.56314000       1.10264000       2.75576106      -1.20503116      -0.79922966
O        6.66790000       4.16673000       1.11480000       0.30276237      -0.08960468       0.24677539
O        5.31892000       1.50705000       3.51929000      -0.30383836      -0.15767111       0.17469304
O        5.55717000       4.24553000       3.45164000      -1.85739963       0.18316727       0.23552713
O        6.62276000       1.49765000       1.10564000      -0.52245226       0.21188687       0.01162966
O        9.49843000       0.08659000       1.18019000      -0.36416326       0.40418816      -0.94718431
O        2.42474000       0.05289000       3.40620000       1.98025507      -0.58992857       2.09670560
O        4.39248000       2.88274000       1.09502000      -0.61975099       1.14145536       0.94749550
O        7.43456000       2.89482000       3.39108000       2.97216139      -0.74888458       1.85831993
O        2.64369000       2.72649000       3.87891000      -0.64664200       1.72606873      -1.34505614
O        9.18257000       3.16989000       0.99243000       0.24840475      -0.81621759      -0.83228786
O        7.56168000       5.76986000       3.68104000       0.70689539       0.74591942      -0.01171974
O        4.38538000       0.02286000       1.04152000      -0.22457266      -0.58978615       0.40660567
Zn       2.50753000       3.02453000       1.57418000       0.59705819       0.70668428       0.29238482
Zn       9.45780000       3.07275000       2.92519000      -1.34853143      -1.26111008       0.06456302
Zn       7.64891000       5.69649000       1.77307000      -0.05527742       0.51528392      -0.53435789
Zn       4.36197000       5.72307000       3.09247000      -0.31955161       0.01114611      -0.33122000
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.91997044 magmom=11.99981 free_energy=-165.92534335 stress="-0.03267448816838958 0.012145382586024565 -0.007199187642771026 0.012145382586024565 -0.02856545662059882 -0.001576657115829511 -0.007199187642771026 -0.001576657115829511 -0.02219479815043373" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.08573000       0.01768000       2.18081000      -1.24835251      -1.92130657       2.05435797
Cr       5.92710000       2.71476000       2.27393000       1.17945945       3.37306873       2.98290794
Cr       9.84639000       1.63819000       0.05065000       1.32217947      -2.52561487      -0.79793654
Cr       1.77924000       4.35678000       4.56518000      -1.67036817       1.84304952       0.97893375
Cr       5.14545000       4.41995000       0.04300000      -0.33372105       0.33975718      -0.29601972
Cr       5.08131000       1.41408000       0.08515000      -1.75766674      -0.65424078      -0.83246646
O        1.52352000       1.32645000       1.22162000       0.29589484       3.40098192      -1.40070381
O       10.53686000       4.43640000       3.36170000       0.13831237       0.91369789       0.42057129
O       10.27118000       1.36983000       3.55119000       0.76025830      -0.29803898      -0.30412069
O        1.64160000       4.47907000       1.01235000      -1.56188424       1.70033820      -0.33496561
O        6.61694000       4.26684000       1.07409000       0.23278266      -0.50203481       0.49539919
O        5.35792000       1.53778000       3.53718000      -0.40490754      -0.12057196       0.04710150
O        5.57544000       4.19902000       3.41665000      -1.11512511       0.45286763       0.18471279
O        6.55627000       1.56732000       1.09969000       1.90205214      -1.23662569      -0.07597149
O        9.49396000       5.76957000       1.27323000       0.13345417       0.93958574      -1.66331236
O        2.60006000       0.07465000       3.47636000      -1.95054308      -0.45698667       0.47400868
O        4.34603000       3.09728000       1.23465000       1.64136001      -1.78249541      -0.69821191
O        7.58976000       2.86143000       3.54112000      -1.99596354      -0.42770875       0.49525812
O        2.38307000       2.93759000       3.72102000       1.24532097      -1.50310141      -0.88568584
O        9.06673000       3.02702000       0.95986000       1.00098579       0.33645415      -0.00872763
O        7.53276000       0.03914000       3.73569000       1.09319497      -0.40792193      -1.26474735
O        4.37732000       5.82249000       1.11762000       0.06429733       0.59187642      -0.80092403
Zn       2.59028000       3.10834000       1.62828000      -0.94269593      -2.34210828       1.20049361
Zn       9.28394000       3.01810000       2.88454000       1.53848626      -0.04644868       0.03779581
Zn       7.58548000       5.75319000       1.76559000       0.34205053       0.21738977       0.12720109
Zn       4.43058000       5.70133000       3.11573000       0.09113863       0.11613764      -0.13494831
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.81161482 magmom=11.9999004 free_energy=-165.82441592 stress="-0.019464208917509128 0.01312147503407135 -0.015075568883248057 0.01312147503407135 -0.03477098767811455 -9.47638905904075e-05 -0.015075568883248057 -9.47638905904075e-05 -0.0315083882417366" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.09981000       5.82609000       2.14562000      -1.43421246       1.62529426       1.05020480
Cr       5.98446000       2.83297000       2.31431000       2.17844781      -0.17275968       1.08031454
Cr       9.91305000       1.52872000       0.03946000       3.08190194       0.30232398      -1.23240554
Cr      11.90674000       4.40570000       4.62104000       0.14011112      -1.91836752      -0.94152752
Cr       5.03500000       4.50834000       0.05284000       1.74818443      -2.56670723       0.02977582
Cr       5.09558000       1.36568000       0.05623000       0.19103515       1.21956976       0.28018668
O        1.45034000       1.51337000       0.96524000      -0.05058364      -0.26413072       1.15583534
O       10.52479000       4.50280000       3.51852000      -1.71577738       0.05188279      -1.90664004
O       10.41960000       1.34711000       3.53130000      -1.37315684      -0.21388067      -1.95727158
O        1.68035000       4.64973000       0.88148000       0.38040760      -1.47210173       0.76682768
O        6.55823000       4.23331000       1.06032000       1.08687020       0.22267058       0.79146058
O        5.36583000       1.54348000       3.59429000      -0.40238393      -0.63098636      -0.31513108
O        5.42962000       4.15603000       3.48915000      -0.34147721       0.27928581       0.10922148
O        6.75411000       1.49016000       1.16261000      -1.98056882       1.55759150       0.02342544
O        9.52730000       5.81926000       1.10511000      -0.85067206      -0.15565287       1.16313954
O        2.41461000       5.83963000       3.59081000       1.67935223       0.78605551      -1.69323434
O        4.53065000       2.97856000       1.23156000      -2.75535926      -0.91664703      -1.02099492
O        7.45712000       2.80562000       3.70840000       1.35010928       1.68807629      -2.21942010
O        2.35817000       2.93523000       3.47954000      -0.07207438       0.18647499       3.36415304
O        9.21638000       2.89576000       0.91440000       0.05455205       1.37413160       1.61091726
O        7.63965000       0.08159000       3.67923000      -0.04993500      -0.94819814      -0.07683397
O        4.35952000       5.77104000       1.04435000      -1.00575333       0.82350631       1.60387483
Zn       2.61581000       3.09048000       1.71909000      -0.33245299      -0.59544056      -2.16131202
Zn       9.18125000       2.95261000       2.86217000       1.18177993      -0.14147084       0.74305145
Zn       7.54571000       5.81503000       1.75352000       1.06499666      -1.39226287      -0.19866374
Zn       4.48800000       5.70005000       3.12731000      -1.77334112       1.27174287      -0.04895364
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.10477026 magmom=11.9999403 free_energy=-166.11551822 stress="-0.007946313848745933 0.0105224949304166 -0.01053463440976457 0.0105224949304166 -0.01998585563182873 -0.011451685314718081 -0.01053463440976457 -0.011451685314718081 -0.020222105808673153" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01504000       5.82827000       2.16358000      -2.23258588       0.56491355      -0.08788559
Cr       6.10377000       2.93207000       2.38199000      -3.73102741      -0.39724731      -1.26450003
Cr      11.87066000       1.46452000       4.59553000      -1.79886935       0.49301229      -0.17149475
Cr      11.86759000       4.35149000       4.62883000      -0.72701859       0.29854710      -0.11333126
Cr       5.02160000       4.51861000       0.05135000       0.47674817      -2.02329201       0.17098815
Cr       5.11322000       1.35572000       0.06261000      -0.57737797       0.51450662      -0.07494390
O        1.37608000       1.63946000       0.92999000       2.40809491      -1.50502774       2.13519700
O       10.31928000       4.63111000       3.33494000       1.16208609      -0.80362549       0.53173709
O       10.48868000       1.32939000       3.31062000      -0.46255460       1.25352782       0.55040960
O        1.66132000       4.67565000       0.90330000      -0.50949515      -0.66535226       0.39207850
O        6.62969000       4.23079000       1.19582000      -0.60376823       0.57452072       0.14049479
O        5.36392000       1.48389000       3.58713000       0.94484727       0.58217253      -0.41799214
O        5.30242000       4.13871000       3.65260000       0.06208489       0.25638839      -0.34096730
O        6.64513000       1.65405000       1.22342000       0.65288721      -1.80211656      -0.37318590
O        9.44048000       0.05905000       1.10176000       0.17678372      -0.46485989      -0.54393799
O        2.42382000       5.83460000       3.38454000       1.26283412      -0.13622430       1.06632162
O        4.38570000       2.74400000       1.09420000       0.66370710       2.05489848       1.59007796
O        7.45268000       2.97072000       3.58686000       1.72927699      -0.46288868       1.13960555
O        2.37685000       2.93327000       3.73903000       0.96905847       0.58823947      -2.99260568
O        9.44246000       2.96080000       1.05157000      -0.58873259       0.27727474      -1.41422471
O        7.71716000       5.71804000       3.66876000      -0.82400159       0.72796819       0.95650436
O        4.22571000       0.01968000       1.14025000       1.04420267      -0.26444988      -0.56032705
Zn       2.61171000       3.02312000       1.73613000      -0.82160692      -0.14330598      -0.34084159
Zn       9.15956000       2.88646000       2.88424000       2.04670829       0.04736132       0.68585152
Zn       7.54982000       5.82156000       1.72215000       0.67052982       0.33439977      -0.29189101
Zn       4.46294000       5.76500000       3.13534000      -1.39281145       0.10065913      -0.37113725
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.91774191 magmom=11.9995492 free_energy=-166.92356803 stress="-0.022526052097788796 -0.0017562024644917351 0.012317500307891149 -0.0017562024644917351 -0.032726852083148315 0.008970532351685157 0.012317500307891149 0.008970532351685157 -0.034251275675586244" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96883000       0.00611000       2.18213000       1.80110001       0.29412749       0.35351704
Cr       6.04538000       2.99096000       2.40957000      -1.41524721      -0.97686370       0.17912185
Cr       1.86762000       1.44875000       4.47473000      -0.17760535       2.02091040       0.16003033
Cr      11.79409000       4.32438000       4.62079000       1.80387307       1.50288826      -1.77035829
Cr       5.03687000       4.44672000       0.09796000      -0.31313355      -1.34011633      -0.24138888
Cr       5.08624000       1.33198000       0.07751000       1.02557043       1.10572960       1.61172980
O        1.53931000       1.42236000       1.15321000      -0.59530772      -0.19901327      -1.60854319
O       10.38828000       4.57783000       3.26017000      -0.34597366      -1.09500812       1.94773929
O       10.51498000       1.53479000       3.24772000       0.57371545      -1.46342004       1.23100843
O        1.48524000       4.58871000       1.01254000      -0.14514944      -0.11473175      -0.70573174
O        6.53669000       4.32744000       1.32340000       0.02916052       0.07537242      -0.29722525
O        5.56819000       1.53086000       3.52543000      -1.63452882      -0.38919239      -1.10337304
O        5.25727000       4.17761000       3.74415000       0.48239958       0.42529654      -0.60631706
O        6.53809000       1.61117000       1.17727000       1.60288891      -0.50766728       0.11590286
O        9.38823000       0.06590000       1.07254000       0.29522593      -0.07004723      -0.82249305
O        2.54270000       0.01246000       3.26236000      -2.22425519       0.11117835       1.47472832
O        4.42317000       2.82462000       1.17079000       0.18369535       1.05547641       0.76444057
O        7.59009000       3.06895000       3.62033000      -0.86329856      -1.09856735      -0.26268248
O        2.55046000       3.01889000       3.59956000       0.23408843      -0.59560990       0.39279932
O        9.53954000       3.03436000       0.93892000      -1.66497840      -2.14058507       1.09519320
O        7.65576000       5.69422000       3.83238000       0.41258194       0.99528926      -1.58472511
O        4.31771000       0.04803000       1.06655000      -0.38349607      -0.06399158       0.76371603
Zn       2.56248000       2.94535000       1.72372000      -0.31458532       0.54397071      -0.91659002
Zn       9.26265000       2.82369000       2.93789000       0.77783513       1.23902181      -0.54140193
Zn       7.58780000       5.83411000       1.67497000       0.09080182       0.80146333       0.55668233
Zn       4.38148000       5.84735000       3.13306000       0.76462273      -0.11591058      -0.18577932
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.0053256 magmom=12.0000966 free_energy=-166.00880018 stress="-0.04258113806200411 0.005153395339071472 -0.029791831137921946 0.005153395339071472 -0.02838421454888827 -0.007780540758219008 -0.029791831137921946 -0.007780540758219008 -0.039653377564751444" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.84536000       0.04699000       2.20476000       2.04323855      -0.87181915       1.15140452
Cr       5.92782000       3.01252000       2.45229000       2.41036042      -0.61225441       0.80075036
Cr       1.99756000       1.52144000       4.39769000      -1.01550329       1.52789053       2.49327482
Cr      11.81251000       4.33818000       4.57007000       1.47153670      -1.44727822       1.21524184
Cr       5.03778000       4.34175000       0.13318000       1.20513112       2.86078743      -1.68964529
Cr       5.10069000       1.33701000       0.12595000       1.18515942       0.75729500       0.35753817
O        1.60331000       1.18767000       1.03646000       0.04294889       1.70766687      -0.79192708
O       10.50233000       4.43479000       3.47616000      -2.66834709       0.28703096      -1.90148464
O       10.64698000       1.49133000       3.45709000      -1.91229276      -0.10691885      -0.98571794
O        1.24919000       4.49660000       1.02726000       1.96050276      -0.77744389       0.67642567
O        6.42890000       4.41632000       1.36068000       1.32033534      -0.70575843      -0.00430649
O        5.57692000       1.52598000       3.44330000      -1.68133317      -0.34950480       0.53273088
O        5.30574000       4.27635000       3.71970000      -0.52475215       0.04092622      -0.10535171
O        6.61401000       1.51777000       1.12099000      -0.40791634       1.86627353       0.29422149
O        9.41485000       0.04394000       0.92492000      -0.53711229       0.11070133       0.57302330
O        2.34503000       0.03134000       3.38193000       1.79874413      -1.53493524      -0.97088969
O        4.48327000       3.03185000       1.34708000      -2.94502341      -1.58739486      -1.24752697
O        7.55291000       2.98714000       3.64747000       0.38558223      -0.45440659      -0.51548696
O        2.73845000       2.99058000       3.54386000      -0.56908449      -0.16584387       0.74485510
O        9.38251000       2.85306000       0.89497000       0.60067651       0.55284584       0.18238229
O        7.65530000       0.04868000       3.76916000       0.29150214      -1.89509859      -0.98303554
O        4.38041000       5.83939000       1.07678000      -1.30164920       0.42593030       1.04284925
Zn       2.48522000       2.89009000       1.65569000      -0.36757485       0.24809854      -0.95138414
Zn       9.40483000       2.81800000       2.96207000      -0.88161649       0.65196901      -0.39968649
Zn       7.62956000       0.03121000       1.65798000       0.16577086      -0.04090888       0.78048159
Zn       4.32540000       0.06646000       3.12305000      -0.06928352      -0.48784977      -0.29873635
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.23858516 magmom=12.0000144 free_energy=-166.25235598 stress="-0.002565433571204936 0.0006708714607652326 -0.020378381531804712 0.0006708714607652326 -0.014922313688525894 -0.007403749503021084 -0.020378381531804712 -0.007403749503021084 -0.005672486536136079" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.85620000       0.02209000       2.26176000       2.04549066      -1.95465819      -0.40740224
Cr       5.90171000       3.01908000       2.52584000      -0.99452815      -1.16928544      -0.60518760
Cr       2.03050000       1.68535000       4.46611000      -3.32101576      -3.73928470       0.26991599
Cr      11.88444000       4.24681000       4.58277000      -0.79058359       2.52858526      -0.00454819
Cr       5.09882000       4.37133000       0.10059000      -0.35926021       1.05031881       0.12318688
Cr       5.19209000       1.32814000       0.15169000      -2.30460816       0.55553883      -0.40781438
O        1.62154000       1.22822000       0.80872000       0.41569613      -0.54131021       1.79670593
O       10.30968000       4.44027000       3.43141000       0.57164551       0.48575834       0.26865727
O       10.53792000       1.31322000       3.47635000      -0.43297885       1.66365978      -0.17312427
O        1.33332000       4.34311000       1.15614000      -0.17417570       0.85624179       0.04424109
O        6.51876000       4.34636000       1.32439000       0.38797312       0.13119324      -0.24016542
O        5.36963000       1.54755000       3.56091000       0.88861229       0.81359799       0.12595755
O        5.30200000       4.33963000       3.64291000       0.09503791      -0.01076924       0.28208745
O        6.58273000       1.75458000       1.12291000       1.01838893      -0.72454590       0.98878715
O        9.43331000       0.00238000       0.93853000       0.13757339      -0.03867947       0.62114032
O        2.37168000       5.72224000       3.39634000      -0.07511588       0.94988359       0.29129681
O        4.23393000       2.97386000       1.30643000       2.44905198      -0.25981924      -0.73987363
O        7.52928000       2.85647000       3.57854000       0.25146213       0.55041605       0.20163231
O        2.80825000       2.95179000       3.63172000      -0.21386017       0.60474806      -1.57892863
O        9.34041000       2.75367000       0.87237000       0.56440064      -0.04952060       0.11506375
O        7.63137000       0.04979000       3.65429000      -0.01298309      -0.98380661       0.68941981
O        4.28049000       0.01334000       1.15119000       1.07063762       0.25835548      -1.43923883
Zn       2.39306000       2.85601000       1.53858000       0.51972655       0.07814650       0.17998756
Zn       9.48429000       2.85237000       2.95810000      -1.33094463      -0.48219305      -0.29427053
Zn       7.66890000       0.07496000       1.67687000      -0.49502060       0.12557422      -0.04040749
Zn       4.27167000       0.09408000       3.10511000       0.08937792      -0.69814530      -0.06711867
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.40382384 magmom=11.9999194 free_energy=-165.41918236 stress="-0.014178088336264407 0.0013526922324692556 0.0005665583295971161 0.0013526922324692556 -0.046341412879266006 -0.0028738077813799047 0.0005665583295971161 -0.0028738077813799047 -0.022795036562051427" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.98470000       5.71265000       2.31651000      -0.40083373       2.20463540      -0.15126036
Cr       5.83899000       2.99160000       2.58626000       0.50919327      -0.39234938      -2.33988361
Cr       1.88838000       1.71488000       4.58510000      -0.43823895      -4.78920201      -1.81174737
Cr       1.78177000       4.21528000       4.60669000      -1.15366422       3.24610060      -1.02941554
Cr       5.15553000       4.45346000       0.07438000       0.31410597      -2.69855034       0.40940633
Cr       5.20994000       1.33758000       0.13827000       0.03256415       3.70357177      -0.80950169
O        1.57132000       1.19181000       0.86663000       0.30330134       0.05978768       0.66950527
O       10.22112000       4.58523000       3.41940000       0.16225764      -1.72363561       1.72342186
O       10.39675000       1.32535000       3.36181000       1.58070840       0.11744910       0.40924725
O        1.35791000       4.40482000       1.24441000       1.57159491      -0.96207783      -1.32053928
O        6.62505000       4.26928000       1.18827000      -0.27890600       1.06087951       0.50740658
O        5.33941000       1.73192000       3.74338000      -0.71329597      -1.98043438      -0.94131989
O        5.34567000       4.37811000       3.60515000      -0.52530650       1.06721187       0.11065688
O        6.59509000       1.83454000       1.23088000       0.93856607      -2.12042164       0.00907298
O        9.52744000       5.76871000       1.10982000      -1.20340022       0.51455659      -0.95033562
O        2.38283000       5.68492000       3.43650000       0.12405236       1.05592169       0.56359472
O        4.41389000       2.85331000       1.10014000      -0.83067794       1.11803025       1.41937989
O        7.51128000       2.84955000       3.53163000       0.84086019       0.70798203       0.35725986
O        2.74024000       3.00540000       3.44159000      -1.19181122      -1.00349943       0.80558373
O        9.39513000       2.77324000       0.94546000      -0.99773754       0.99887048       0.65116691
O        7.54775000       5.78664000       3.74310000       1.43907096       0.75028857      -2.03475130
O        4.37667000       0.06195000       0.94690000      -1.37263905      -1.37225076       3.01242067
Zn       2.33851000       2.82142000       1.42304000       2.19141432      -0.05004522       0.52592650
Zn       9.49425000       2.87620000       2.93462000      -1.51100252       0.56547065       0.35050920
Zn       7.68519000       0.12456000       1.69780000      -0.35598396      -0.27972120      -0.11930315
Zn       4.21972000       0.08841000       3.08327000       0.96580824       0.20143159      -0.01650083
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.27667694 magmom=12.0000447 free_energy=-166.28037423 stress="-0.0261441037749538 -0.003993060675673542 -0.03817734908618135 -0.003993060675673542 -0.0061124592712568935 0.010842226633744175 -0.03817734908618135 0.010842226633744175 -0.011528725260500318" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94133000       5.61042000       2.39205000      -2.18797640       2.03718252      -2.18749179
Cr       5.80148000       2.95264000       2.54625000       1.99256290       0.60821233       0.08482278
Cr      11.82806000       1.55983000       4.63990000       1.09042707      -1.28007236       2.04153134
Cr       1.80262000       4.26970000       4.57100000      -0.94701568       0.47961610       0.22052234
Cr       5.24893000       4.44530000       0.07977000      -1.44631233       1.77909691      -0.39992842
Cr       5.23659000       1.48988000       0.07711000      -0.60851440      -2.61778081      -0.69340849
O        1.41120000       1.16100000       1.02564000       0.57632617       0.90950451      -0.06085441
O       10.29733000       4.53551000       3.71952000       0.39404485      -0.21167841      -1.05078713
O       10.61694000       1.36786000       3.35323000      -2.34148706      -0.20583050      -0.63028303
O        1.49266000       4.41696000       1.01946000       0.62773285      -0.05991416       1.15879093
O        6.62340000       4.35456000       1.09525000       1.18590508      -0.71215294       1.59582202
O        5.24911000       1.65064000       3.73803000       0.24660536       0.21792086      -0.23865957
O        5.34808000       4.47924000       3.53571000       0.63497115      -1.75525483      -0.22904380
O        6.64051000       1.52253000       1.32674000      -1.70275963       2.77521435      -0.42288194
O        9.51588000       5.76512000       1.16269000      -0.22326136       0.00106695      -0.06156647
O        2.37789000       0.00408000       3.58359000       1.09912827      -0.59751774      -0.67731983
O        4.57170000       2.92363000       1.14572000      -2.88331071       0.27094489       0.31986468
O        7.55634000       2.99415000       3.53416000      -0.10856386      -0.38945522       0.16618845
O        2.35708000       2.91851000       3.39301000       0.43439270       0.76664629       1.24263124
O        9.35354000       2.96711000       1.06180000       0.61204168      -1.15389561      -1.73973491
O        7.62853000       0.02207000       3.64907000       0.13783785       0.92408551       0.72443280
O        4.38552000       5.77881000       1.08704000       0.23187414       0.70044171      -0.46137168
Zn       2.39885000       2.76807000       1.31504000       1.33905998      -0.33404179       0.45288251
Zn       9.42117000       2.92327000       2.92948000       0.00133672      -0.02502831       0.84526484
Zn       7.68464000       0.15617000       1.71502000       1.11895394      -2.33208302       0.22265659
Zn       4.21411000       0.09066000       3.05394000       0.72600071       0.20477274      -0.22207906
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.87432276 magmom=11.9998722 free_energy=-165.88093924 stress="-0.03347290506787053 0.004635667062905628 -0.0026765093400618924 0.004635667062905628 -0.022704768118408936 -0.007458681667713424 -0.0026765093400618924 -0.007458681667713424 -0.026564207589515717" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95859000       5.62783000       2.37876000      -0.69528680       1.24635439      -1.70826614
Cr       5.84807000       2.93081000       2.49720000       0.56530555       0.43649775      -0.97574559
Cr       9.91272000       1.42154000       0.09929000       1.91694018       1.86629136      -0.96307962
Cr       1.79632000       4.29637000       4.54494000       1.20705935      -1.11219541       1.28040943
Cr       5.28715000       4.54257000       0.08912000      -1.29263958      -0.27947394       0.88459486
Cr       5.23091000       1.52629000       0.00194000      -2.72002557      -0.63935737       0.50977520
O        1.28050000       1.26324000       1.13412000       1.24360444       0.33504215      -0.37090848
O       10.35175000       4.45408000       3.78595000      -1.33192142       1.04789665      -1.84426107
O       10.48518000       1.33074000       3.38046000      -1.58787697      -0.28163134       0.66857516
O        1.63915000       4.38778000       0.89484000      -1.20461022       0.53682677       1.20523355
O        6.69852000       4.33183000       1.18633000      -0.05329557      -0.46731852       0.06548359
O        5.24197000       1.63469000       3.65573000       0.61131686      -0.11761402       1.04805431
O        5.46401000       4.29612000       3.46697000      -0.65193985       2.55014861       1.35762762
O        6.41724000       1.59935000       1.31279000       2.10387634      -0.35443445       0.40028069
O        9.49624000       5.79276000       1.19492000      -0.23494756      -1.23679052       0.43558331
O        2.46647000       0.06058000       3.59980000      -0.69334201      -0.99980087      -0.75998443
O        4.33263000       3.06597000       1.29996000       1.59263104      -0.41942150      -1.10586504
O        7.54928000       3.03933000       3.57297000       0.04807036      -0.74038294      -0.17180410
O        2.13303000       2.89331000       3.56214000       2.01704207      -0.12604964      -0.92117082
O        9.39554000       2.95595000       0.94823000      -0.90571779      -0.51655379       2.10349236
O        7.72025000       0.20382000       3.70813000       0.36044515      -0.64002291      -0.62141120
O        4.44758000       5.76774000       1.08916000      -0.33842248       1.42219384      -0.73087550
Zn       2.51974000       2.70335000       1.23674000      -0.77551116      -0.11149220       0.50994854
Zn       9.35325000       2.97280000       2.95851000       1.02181444      -0.34886776      -0.40598373
Zn       7.71423000       0.10004000       1.73472000      -1.08128698      -0.34271911      -0.01514261
Zn       4.25471000       0.09522000       3.02397000       0.87871820      -0.70712525       0.12543971
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.48436272 magmom=11.9998822 free_energy=-166.48579365 stress="-0.020599529091568182 -0.014002411699652734 -0.004069040120398691 -0.014002411699652734 -0.021955322536435305 0.014616167197788136 -0.004069040120398691 0.014616167197788136 -0.020396922084459368" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92432000       5.72588000       2.29355000      -1.26462326       0.54643417       0.19440731
Cr       5.91566000       2.94770000       2.43262000       0.66347377       1.72346428       0.97049107
Cr       9.87194000       1.40185000       0.16438000       0.34584101       0.81523529      -2.48950502
Cr       1.84062000       4.25789000       4.56755000      -2.09824475      -0.55306172       0.10563462
Cr       5.26254000       4.64712000       0.12951000      -0.41144949      -2.20476493       0.08497529
Cr       6.87653000       1.52113000       4.62994000       1.79149075       0.97900494       0.59948999
O        1.31241000       1.34315000       1.16549000       0.24171738      -0.48678967      -0.18858950
O       10.28004000       4.59530000       3.47011000       1.20803308      -1.21265896       1.20500954
O       10.11235000       1.19238000       3.55069000       2.04442429       0.97249488       0.54236985
O        1.49853000       4.48871000       1.03275000       1.21008228      -0.82202464       0.54596037
O        6.72156000       4.23819000       1.24249000      -0.44576856       0.90777123      -0.56574775
O        5.31382000       1.66175000       3.71677000      -1.59490265      -0.09824788      -0.57980804
O        5.52820000       4.42584000       3.60545000      -0.63388920       0.06528815      -0.84408164
O        6.47659000       1.68871000       1.28125000       0.97005276      -1.46287884       0.14234879
O        9.50497000       5.67226000       1.25601000      -1.13388533       0.17522658      -1.53653917
O        2.40760000       5.75533000       3.43782000       1.25371424       0.45213306       0.85123229
O        4.40870000       3.13636000       1.27094000      -0.16396169      -0.29002674      -0.66092637
O        7.51038000       2.94749000       3.59133000       0.43780266       1.15776929      -0.30075762
O        2.30163000       2.85114000       3.65261000       0.20633476      -0.76593709      -0.72304173
O        9.33856000       2.81532000       1.08568000      -0.42667975       0.77894508      -0.57400194
O        7.79853000       0.18503000       3.76802000      -0.55256491       0.16217718      -0.74879357
O        4.42616000       0.16317000       0.95669000      -1.09197901      -1.24889296       2.30602178
Zn       2.60060000       2.64352000       1.18879000      -0.21129709       1.25858390       0.52820856
Zn       9.33519000       2.99698000       2.97614000       0.60813679      -0.75933674       0.66839007
Zn       7.69021000       0.01944000       1.75559000      -0.75079803       0.29379602       0.16109592
Zn       4.34472000       0.06704000       3.00347000      -0.20106007      -0.38370387       0.30615690
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.72838832 magmom=11.9999914 free_energy=-165.74418554 stress="-0.019777447716206247 -0.021500873950338447 -0.02673287431857151 -0.021500873950338447 -0.009540159874738326 0.02123398373708188 -0.02673287431857151 0.02123398373708188 -0.017353544502551266" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00631000       5.84098000       2.24103000       1.09921554      -1.97546175       0.90947699
Cr       6.01856000       3.03268000       2.41113000      -0.60229180      -1.11982390       0.38345428
Cr       9.83852000       1.44641000       0.06917000       3.75234244      -0.77512760      -0.19767267
Cr       1.80761000       4.17923000       4.57426000      -0.80373743       0.36353238      -0.91955109
Cr       5.20993000       4.65754000       0.13043000      -1.54551156      -0.37737031      -1.21403049
Cr       6.84041000       1.54543000       4.65771000       0.95968504       0.29308657       1.33668461
O        1.33201000       1.31862000       1.13988000      -0.13770225       0.51428078       0.21644780
O       10.42836000       4.52945000       3.39518000      -0.23062584      -1.35716538       1.73249706
O       10.21588000       1.24372000       3.85711000      -2.28058593       0.27728454      -3.53452562
O        1.42471000       4.44500000       1.20222000       0.50976166      -0.83357817      -0.99793794
O        6.62923000       4.30600000       1.19225000       1.13313837       0.40851903       0.49390857
O        5.16926000       1.71307000       3.71791000       1.03574154       0.70517151      -0.20319573
O        5.51496000       4.56626000       3.69826000      -0.26927979      -1.79736457      -0.50458741
O        6.67775000       1.56416000       1.26149000      -1.39774432       0.84630868       0.16835273
O        9.40826000       5.63266000       1.05898000       0.44695658       1.02006538       0.63642401
O        2.43767000       5.64143000       3.41049000       0.00338417       0.94149571       0.52712850
O        4.55401000       3.14416000       1.15251000      -1.88285138      -0.87802537       0.51457379
O        7.51495000       3.02324000       3.58302000       1.04980256       0.30655527       0.30171687
O        2.49559000       2.69699000       3.68461000      -0.94342853       0.40697009       0.42796531
O        9.23655000       2.78982000       1.08153000       0.26503573       0.98175377       0.17215690
O        7.73221000       0.08447000       3.75048000      -0.09500193       0.75618983      -0.23748121
O        4.24796000       0.28157000       1.15118000       0.89401103      -0.83711296      -1.25000534
Zn       2.65912000       2.64342000       1.16287000       0.08863832       0.88681293       0.30506665
Zn       9.35319000       2.98189000       3.02595000       0.16591359      -0.20403220       0.09665084
Zn       7.61337000       5.80641000       1.78260000       0.21196579       0.58337927       0.14601283
Zn       4.43025000       0.02719000       2.99708000      -1.42683158       0.86365645       0.69046975
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.52098413 magmom=12.0001622 free_energy=-165.53833695 stress="-0.032550053884795774 -0.019791212721707942 -0.010780528485914103 -0.019791212721707942 -0.04812529220498784 0.010290860811442443 -0.010780528485914103 0.010290860811442443 -0.025237345012443214" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.98329000       5.82291000       2.24279000       0.02104495      -1.23868713       0.74351648
Cr       6.11432000       3.04278000       2.40964000      -1.35689792      -0.70303685      -0.71711991
Cr      11.72956000       1.51714000       4.60540000      -1.82254994      -4.19082196       0.77452872
Cr       1.75129000       4.09027000       4.55367000       2.35150534       2.23977677       2.92708483
Cr       5.06354000       4.68067000       0.09364000       0.73048023      -1.88027451      -0.06852685
Cr       5.11882000       1.55225000       0.10442000       0.05795701       1.51211981      -1.12489325
O        1.30720000       1.32779000       1.15491000       1.00809017       0.42946927       0.10107426
O       10.55939000       4.23633000       3.61273000      -2.19255450       2.28705242      -2.55432456
O       10.13486000       1.36431000       3.58669000       2.09038159      -2.30045526      -0.16843708
O        1.38145000       4.26782000       1.14002000       0.11296384       0.56949067       0.09483241
O        6.57313000       4.36650000       1.20911000      -0.18741775      -0.20087254      -0.23349944
O        5.21424000       1.92503000       3.64994000       0.48936215      -2.11718254       0.45977294
O        5.43796000       4.32229000       3.63060000      -1.21486255       1.15194327      -0.02816673
O        6.57712000       1.64508000       1.31300000       0.78369250      -0.72225361       0.31611599
O        9.40724000       5.79531000       0.95504000      -0.05841613      -0.72473381       1.68913504
O        2.41906000       5.67624000       3.51742000       0.22229118       0.70620574      -0.78373860
O        4.49637000       3.01052000       1.14057000       0.54770719       1.34958284       1.49898621
O        7.59917000       3.18757000       3.62168000      -0.21026336      -0.75999189      -0.10197101
O        2.53838000       2.62121000       3.75767000       1.48105335       2.18061314      -2.09372582
O        9.24315000       2.87853000       1.00311000       0.08939365       0.07159449       0.55717190
O        7.57684000       0.15821000       3.73971000       0.34015703      -0.04857790      -0.41452676
O        4.25679000       0.16783000       1.08444000      -0.19074120       0.05825489       0.45380985
Zn       2.70849000       2.69739000       1.14620000      -2.13257067       0.04194949       0.05894014
Zn       9.38948000       2.94279000       3.08845000      -1.28518056      -0.14275906      -1.47951397
Zn       7.54272000       5.79354000       1.81281000       1.49227639       1.52006826      -0.44034829
Zn       4.45653000       0.02957000       3.03396000      -1.16690199       0.91152603       0.53382350
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.26328803 magmom=11.9999508 free_energy=-165.27840246 stress="-0.03251564387700745 0.005257252022435703 -0.015364212272495046 0.005257252022435703 -0.02141260138527669 -0.021429682217467546 -0.015364212272495046 -0.021429682217467546 -0.02223413352656007" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99308000       5.70779000       2.29176000       0.80168389      -0.28442128      -1.81692569
Cr       6.14480000       3.01677000       2.41181000      -2.50005848       1.32703898      -0.02068476
Cr      11.85122000       1.49758000       4.51677000       0.52391292      -1.51469425       0.77957643
Cr       1.78459000       4.03587000       4.64473000      -1.04812511       1.96068757      -1.03832257
Cr       4.93467000       4.60450000       0.04280000       0.66807234      -0.02920862       0.69924373
Cr       5.16302000       1.59886000       0.16705000      -1.34311118      -0.43162282      -1.95456464
O        1.38046000       1.34734000       1.16496000       0.69516938      -0.56190372      -1.18779730
O       10.47167000       4.38634000       3.48318000      -0.12638292      -0.79116137      -0.04088642
O       10.31028000       1.11788000       3.18765000      -1.20992886       3.77050496       3.97559429
O        1.33624000       4.26412000       1.08406000       2.42372792       0.44123472       0.63800048
O        6.44596000       4.39878000       1.18797000       1.41084748       0.53261917       0.34550028
O        5.41479000       1.78123000       3.69032000      -0.78411521      -0.43472409       0.21088228
O        5.19209000       4.26910000       3.56273000       1.09655899       0.41880724       0.89432592
O        6.52789000       1.63146000       1.33759000       2.19591207      -0.97777778       0.01807854
O        9.45037000       0.03337000       1.15551000      -1.09569170      -1.11164634      -1.24647805
O        2.36567000       0.00152000       3.51632000       1.12495750      -0.96268055      -0.06292287
O        4.52847000       3.05420000       1.34899000      -1.28103297      -0.21297706      -1.45459059
O        7.58350000       3.19098000       3.64778000       0.46005177      -0.86183006       0.05299636
O        2.71589000       2.80508000       3.50981000      -1.68286028       0.20861950       0.92477566
O        9.28108000       2.90095000       1.03304000      -0.35895754      -0.38468603      -0.67155883
O        7.46365000       0.25654000       3.69930000       0.72724619      -0.85026216       0.31203943
O        4.27187000       0.12315000       0.99070000      -0.51655101       0.43440300       1.90914757
Zn       2.65983000       2.76375000       1.13020000      -0.67716722      -0.06291907       0.54390553
Zn       9.37962000       2.88100000       3.08776000       0.42646357      -0.48781414      -0.64999037
Zn       7.54157000       0.00437000       1.82047000       1.12895283       0.01207303      -0.91291264
Zn       4.42398000       0.08607000       3.11745000      -1.05957437       0.85434117      -0.24643178
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.07470569 magmom=11.9999179 free_energy=-166.08218796 stress="-0.03838511945661266 0.00221972882004995 -0.034781372288515175 0.00221972882004995 -0.006137278526190314 -0.010557273961190486 -0.034781372288515175 -0.010557273961190486 0.001733548426523139" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87995000       5.63031000       2.26621000      -0.30662477       2.53159980       0.37125402
Cr       6.06343000       3.04753000       2.42546000      -1.23453881      -0.20998454      -1.18296353
Cr       1.83133000       1.44917000       4.49578000      -1.52104929      -0.94381746       0.18541448
Cr       0.03112000       4.01105000       0.00730000      -1.26945728       3.86308085      -0.45468967
Cr       4.87836000       4.53792000       0.00761000       2.21535101       2.31521986       2.39172744
Cr       5.14643000       1.58865000       0.15849000       0.28454134      -2.19780201       1.64733731
O        1.44502000       1.26602000       0.91678000       1.27900126       0.24919196       1.47031446
O       10.41849000       4.48441000       3.44644000      -0.11093795      -1.20716158       0.91858282
O       10.49602000       1.35594000       3.45642000      -0.38260439      -0.82580501      -0.97847896
O        1.50628000       4.42887000       1.06401000       0.11448594      -0.52854836      -0.42477776
O        6.44876000       4.45959000       1.21948000       0.30234169      -0.82180296       0.99653597
O        5.45306000       1.57869000       3.75299000      -0.94347641       2.02879472      -1.36371654
O        5.17106000       4.32643000       3.72087000      -0.05426500      -0.74526108      -0.81967943
O        6.69600000       1.59724000       1.27379000      -1.31934466       1.74136074      -0.13223206
O        9.42324000       5.75873000       1.20919000       0.82006449      -0.30208598      -1.18261196
O        2.46090000       0.02815000       3.41467000      -0.56547311      -0.95827822       0.18609509
O        4.44048000       3.12280000       1.32478000       0.22791472      -0.78127223      -0.83952097
O        7.56274000       3.02587000       3.63127000      -0.02148947       0.45224676       0.05886797
O        2.57348000       3.01034000       3.42100000      -0.25902322      -1.71779641       0.57674510
O        9.27429000       2.79460000       0.97121000       0.71582245      -0.16927196      -0.15742154
O        7.46630000       0.08492000       3.78376000       0.64314990      -0.65363771      -0.38688740
O        4.23725000       0.22533000       1.17721000       0.77094839      -0.12228384      -0.54503962
Zn       2.57231000       2.81849000       1.14225000      -0.13621070      -0.45693894       0.80470207
Zn       9.37250000       2.79579000       3.03960000       0.21142578       0.57996223      -0.47201043
Zn       7.60554000       0.05937000       1.78990000       0.59947039      -0.66512527       0.08578088
Zn       4.33609000       0.18412000       3.18341000      -0.06002229      -0.45458336      -0.75332775
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.98183221 magmom=12.0001534 free_energy=-165.98416578 stress="-0.038962593673867195 -0.005460956979656359 -0.018782590707742276 -0.005460956979656359 -0.0362926443596249 -0.004873536992507837 -0.018782590707742276 -0.004873536992507837 -0.011618394032429013" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.91208000       5.67027000       2.24268000      -0.45319061       1.17694894       0.32172306
Cr       5.93564000       3.06192000       2.39598000       0.34386757      -0.57908662       1.96200038
Cr       1.89797000       1.44544000       4.50407000      -0.13515393      -1.95106296       0.26835326
Cr      11.89311000       4.09700000       4.64332000      -0.00494812       1.68862071      -0.76627317
Cr       4.93441000       4.59621000       0.10617000       0.85215139      -2.51835108      -0.30022853
Cr       5.12470000       1.45855000       0.19780000       0.35615285       1.94799902      -1.53229479
O        1.61775000       1.21373000       0.86934000      -0.00197522      -0.10786969       1.06510498
O       10.44427000       4.35081000       3.60614000      -0.37527338       0.50697094      -0.90141558
O       10.56601000       1.51286000       3.65176000      -2.20384062      -2.61815754      -2.31553944
O        1.56933000       4.50357000       0.92422000      -0.74736311      -1.24697606      -0.28345208
O        6.47245000       4.38733000       1.38183000       0.46983160       2.01438262      -0.68803949
O        5.36508000       1.75746000       3.62866000      -0.03258375      -1.17643658       0.15526019
O        5.21815000       4.26234000       3.78796000      -0.34506113       1.38261043      -0.79475956
O        6.64431000       1.84548000       1.21139000       0.79196550      -2.34008233      -0.28094780
O        9.55417000       5.60905000       1.06646000      -1.51906800       1.22652918       0.59649845
O        2.40347000       5.72636000       3.35534000       0.86150762      -0.02970226       1.16810744
O        4.42512000       3.02131000       1.16567000      -0.52057042      -0.14854440       1.03895229
O        7.50793000       2.95361000       3.59357000       0.38591349       0.40889977      -0.05008750
O        2.40602000       2.88351000       3.44441000       1.44189374      -0.20906217       0.13803516
O        9.40652000       2.71231000       0.95217000       0.76282321       1.10369171       1.27185320
O        7.60987000       5.77614000       3.84243000       0.63813062       1.67627925      -1.31100188
O        4.36997000       0.20783000       1.19174000      -0.69370276      -0.52681703       0.45531508
Zn       2.49471000       2.84722000       1.19132000       0.46940076       0.14913064       0.68640472
Zn       9.36841000       2.74914000       2.97156000      -0.85806354       1.02032790       0.02907698
Zn       7.68639000       0.07861000       1.75626000      -0.03188162      -0.02929691      -0.14626654
Zn       4.25953000       0.25841000       3.20683000       0.54903784      -0.82094553       0.21362117
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.75004744 magmom=11.9999387 free_energy=-166.75041263 stress="-0.005990912422131882 -0.0033755770929297037 -0.008573490158120775 -0.0033755770929297037 -0.013577003245209256 -0.0012680142149281823 -0.008573490158120775 -0.0012680142149281823 0.004715635531011239" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.91801000       5.74108000       2.24062000      -0.56401684      -0.57965023      -0.05336005
Cr       5.86308000       3.05405000       2.44041000       1.54645562       0.34304810       0.49953120
Cr       1.89702000       1.44675000       4.50100000      -1.17731465      -2.54608964       0.79885900
Cr      11.82507000       4.18737000       4.61895000       0.59511421      -0.14352151       0.25242878
Cr       5.04956000       4.57027000       0.18875000       0.98974321      -1.85104476      -2.86521109
Cr       5.13194000       1.41148000       0.14706000       0.62084516       1.18870264      -0.72042432
O        1.71252000       1.11585000       1.04303000      -1.18958479       0.56279253      -0.62996662
O       10.44048000       4.38214000       3.48874000      -0.91858193      -0.78771618      -1.34070028
O       10.39345000       1.11010000       3.46875000       0.65762337       1.40736394       0.24774921
O        1.45965000       4.45715000       0.85732000       1.10652628      -0.35310976       1.31049099
O        6.50709000       4.51679000       1.44252000      -0.32148235      -0.94188181      -0.75112980
O        5.31232000       1.75416000       3.55441000       0.36666016      -0.90048102       1.01052998
O        5.25479000       4.42185000       3.71303000       0.65079623       0.27745411       0.03191083
O        6.64104000       1.72630000       1.16303000       0.01001665       0.10201236       0.39359666
O        9.50893000       5.70863000       1.04997000       0.11048855       0.65882108       0.18826456
O        2.38884000       5.60916000       3.46934000       0.62819032       0.93990461      -0.52919578
O        4.41265000       2.89833000       1.17565000      -0.82812055       1.18680547       0.40698313
O        7.46166000       2.99279000       3.56066000       0.69020697       0.05214998       0.59568201
O        2.54172000       2.63360000       3.40479000      -0.32196548       1.33486701       0.24020726
O        9.66015000       2.79047000       1.10436000      -0.42978124      -0.02434940      -2.12754453
O        7.78729000       0.07814000       3.74212000      -1.37924657      -0.60584781       0.65490233
O        4.39476000       0.06241000       1.20273000      -0.78836042       1.54033418       0.00435196
Zn       2.44405000       2.88233000       1.27487000       0.63550211      -0.00467596       0.49815710
Zn       9.32430000       2.75974000       2.91871000      -0.35101408       0.09240773       1.61265018
Zn       7.75408000       0.10027000       1.71818000      -0.73514635       0.39031606       0.47490097
Zn       4.22445000       0.27742000       3.23394000       0.39644641      -1.33861173      -0.20366368
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.32817554 magmom=12.0000635 free_energy=-166.33236646 stress="-0.02853257229978424 -0.006688979966920761 -0.0024528756998324565 -0.006688979966920761 -0.023468158785905562 0.00788576346451204 -0.0024528756998324565 0.00788576346451204 -0.016860168759990937" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90798000       5.77929000       2.21386000      -0.13325343      -1.68700810      -0.01650123
Cr       5.86210000       3.07967000       2.52031000       0.42682800      -0.49029432      -0.12745035
Cr       1.82841000       1.36951000       4.50236000      -0.26169049       0.71861664      -0.49487260
Cr      11.79479000       4.21771000       4.58760000       1.06268520      -0.08955239      -1.11468620
Cr       5.19735000       4.50584000       0.16542000      -2.02376730       1.01176767       0.05109159
Cr       5.17900000       1.40857000       0.03424000      -1.35134413       1.86755343       2.39210704
O        1.56123000       1.14148000       1.06321000       0.54437623       1.16306866      -0.75085628
O       10.40958000       4.27321000       3.22518000       0.76520573       0.05130960       1.57955829
O       10.25929000       0.99786000       3.40761000       0.74981922       2.25373998       1.24806163
O        1.42648000       4.38471000       0.97542000       0.35413065       1.28708559      -0.40960476
O        6.51981000       4.45203000       1.30840000       1.94096995      -0.49466953       0.43410155
O        5.42244000       1.63306000       3.67740000      -0.87759721       0.62976630      -0.43846781
O        5.47982000       4.56671000       3.62585000      -0.81640806      -1.20859700      -0.56609719
O        6.59952000       1.58766000       1.19627000       0.27516463       1.34288775       1.14789287
O        9.51179000       0.04226000       1.06262000      -0.27994327      -1.51489214      -0.38239304
O        2.43188000       5.66598000       3.52114000      -0.99278316      -0.23943666      -1.04342947
O        4.40338000       2.96749000       1.22456000      -0.01202113       0.38255499      -0.08112794
O        7.49035000       3.05283000       3.63452000       0.93338319      -0.35640365      -0.55512617
O        2.63798000       2.60038000       3.43554000      -1.15737763       0.72374488       0.53685772
O        9.75506000       2.83403000       0.98324000      -2.53004568      -0.94245223       0.47369389
O        7.68483000       0.18589000       3.76975000       1.01317686      -2.12033976      -1.76322374
O        4.29777000       0.05883000       1.13444000       0.70570840      -0.25421749      -0.41156308
Zn       2.42176000       2.91137000       1.39509000       1.27681452      -0.98753171       0.62258632
Zn       9.26699000       2.77503000       2.93287000       0.37739472      -0.53568319      -0.05085995
Zn       7.77240000       0.14228000       1.69965000      -1.41851249      -0.06231345       0.61172409
Zn       4.21479000       0.22282000       3.25574000       1.42908669      -0.44870387      -0.89141520
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.32092794 magmom=11.9998516 free_energy=-166.32900029 stress="-0.0360447019200444 0.0009158847663544687 -0.016162384823135225 0.0009158847663544687 -0.023755395463825758 0.002262098480871804 -0.016162384823135225 0.002262098480871804 -0.030190726254542038" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.89337000       5.75162000       2.18374000      -1.57187176       1.47612972      -0.81225763
Cr       5.89223000       3.08705000       2.57048000       1.76354382      -1.69412246      -2.34715920
Cr       1.70402000       1.33759000       4.45760000      -0.40149288       2.08104416       1.23908413
Cr      11.82268000       4.19643000       4.49262000       0.98916418      -1.14690259       2.38290842
Cr       5.27112000       4.50771000       0.14566000       0.44023616       0.51240016       0.95670466
Cr       5.20983000       1.43660000       0.06173000       0.68213620       0.90414468      -0.67584425
O        1.44111000       1.37177000       0.95280000       0.25543878      -1.24257054       1.20384165
O       10.56903000       4.17798000       3.26992000      -1.77198612       1.24770409      -0.74071724
O       10.26488000       1.34764000       3.59103000       0.80620546      -2.25969016      -1.13329012
O        1.44002000       4.51667000       1.01017000       0.96153256      -1.67411973      -1.40566553
O        6.79593000       4.22998000       1.15315000      -0.67388328       0.87695874       0.34088520
O        5.46267000       1.69206000       3.72799000      -1.95595321      -0.46538377      -0.54703827
O        5.63524000       4.49412000       3.50399000      -2.57780021       1.70127435       0.69196974
O        6.47813000       1.68337000       1.36547000       0.86989281      -0.81987550       0.02056857
O        9.50187000       5.75266000       1.01134000      -0.89128346      -0.24773278      -0.06312710
O        2.35786000       5.72061000       3.33457000       1.77294110      -0.07168695       0.65373762
O        4.45010000       3.15688000       1.27237000      -0.98654498      -0.88093493       0.24397978
O        7.57695000       3.02204000       3.66988000      -0.86384946      -0.20360326      -0.38257052
O        2.50151000       2.74349000       3.57867000       0.63166788       0.14675565      -1.01233378
O        9.35965000       2.73164000       0.88140000       0.07355339       1.18083472       0.57859717
O        7.64820000       0.02029000       3.63843000       1.02650783       1.76906550       0.61699239
O        4.35041000       0.10251000       0.89939000      -0.35429131      -1.60654437       2.31254172
Zn       2.45000000       2.89617000       1.57714000       0.45919381       0.25957737      -0.15578987
Zn       9.23357000       2.76638000       2.94430000       1.05432120       0.55369230      -1.33577466
Zn       7.71669000       0.18972000       1.70509000      -0.55764202      -0.52596115      -0.32677322
Zn       4.27102000       0.11848000       3.23994000       0.82026353       0.12954674      -0.30346965
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.99068371 magmom=11.999966 free_energy=-165.99487602 stress="-0.0031547488175655697 0.017073810018736233 -0.018532474618918122 0.017073810018736233 -0.012864843296557484 -0.007445629973082179 -0.018532474618918122 -0.007445629973082179 -0.012736606042728745" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.83355000       5.77615000       2.12857000       0.67554834      -0.65058554      -0.20473425
Cr       5.96385000       3.04302000       2.51178000      -2.02940322       1.27067755       0.45300485
Cr      11.75298000       1.42533000       4.48924000       1.24521625      -1.33197631       1.21822950
Cr       1.71911000       4.10161000       4.51881000      -0.87804477       2.57414037       1.35018595
Cr       5.36122000       4.54941000       0.17461000      -1.15085120      -1.08234469      -0.99970699
Cr       5.25053000       1.47237000       0.13219000      -2.46718569       0.48657302      -0.63967958
O        1.34222000       1.39133000       1.04250000      -0.21214191      -0.11342853       0.38952036
O       10.51225000       4.40295000       3.31291000      -0.95551023      -0.12914299      -0.69128168
O       10.32003000       1.34506000       3.47382000      -0.42439493      -1.32821052      -1.45113630
O        1.50491000       4.50219000       0.82158000      -0.20539008      -0.23722373       0.86468416
O        6.90188000       4.18469000       1.04154000      -1.15907700       0.87102793       0.96441643
O        5.22726000       1.76369000       3.62926000       0.88583213      -0.68150210       0.42184695
O        5.46296000       4.50020000       3.48979000       2.07938334      -1.61744195       0.40220701
O        6.48717000       1.64593000       1.42075000       1.20585436      -0.73807392      -0.98174196
O        9.37140000       5.55906000       0.98126000       0.61281249       1.94028112       0.10766289
O        2.48875000       5.74501000       3.20260000      -1.60175989       0.46912308       1.14855149
O        4.40909000       3.21908000       1.33123000       0.39522069      -1.09055738      -0.71214421
O        7.48538000       2.93410000       3.63780000       1.17159026       0.45947346       0.25502548
O        2.48541000       2.83013000       3.57270000       0.26927658      -1.93979013       0.40241158
O        9.02402000       2.81007000       0.85651000       2.16533028      -0.23423938      -0.12746093
O        7.76722000       0.05872000       3.67979000       0.32919979       0.86707370       0.11342366
O        4.43771000       0.01241000       0.95943000      -0.25684162       0.65196893       1.01489876
Zn       2.49853000       2.88271000       1.73434000       0.14280468       0.31064338      -2.38167787
Zn       9.25351000       2.77697000       2.89228000       0.25398777       1.22137328      -0.72448952
Zn       7.63533000       0.20453000       1.69608000       0.58241023      -1.51173741       0.24965576
Zn       4.36219000       0.03160000       3.20889000      -0.67386666       1.56389877      -0.44167156
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.933574 magmom=11.9999467 free_energy=-165.93492668 stress="-0.004539009398582282 3.1087228057996643e-05 0.001114742910870966 3.1087228057996643e-05 -0.036916970178023464 0.005936878516708412 0.001114742910870966 0.005936878516708412 -0.03113308274033704" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.80597000       5.76578000       2.07742000       1.23285186      -1.37944277       0.97495396
Cr       5.92981000       3.01321000       2.47133000       1.37867091      -1.54179592       0.05340764
Cr      11.74509000       1.47659000       4.58970000      -0.58980496      -3.78661396      -2.55248122
Cr      11.85956000       4.08549000       4.62333000      -0.61332703       3.54038337      -2.61190235
Cr       5.38460000       4.57375000       0.16769000      -2.79640609      -0.59057021      -1.27862665
Cr       5.16108000       1.50660000       0.13855000      -1.05181221       0.42813521      -0.95557927
O        1.23664000       1.41693000       1.13741000       1.48712070       0.78622062      -0.87012001
O       10.35926000       4.54491000       3.25655000       0.20814612      -2.61135060       0.50198142
O       10.24220000       1.16151000       3.14750000      -0.06947088       2.49451327       2.90482208
O        1.48491000       4.39875000       0.76753000       0.97252507       0.19056548       1.50741664
O        6.78149000       4.29499000       1.11294000       1.42111905      -0.54172583       1.68522688
O        5.23510000       1.74786000       3.62884000       0.82836607      -1.26556808       0.82157750
O        5.59935000       4.31082000       3.56793000      -1.04814507       2.87787793       0.56865216
O        6.60180000       1.61669000       1.28402000      -0.15946746       1.31886852       0.54132094
O        9.38142000       5.71439000       0.96861000      -0.25903386      -0.01290250      -0.15863340
O        2.35503000       5.82600000       3.31117000       0.56986099      -0.45581666       0.69213924
O        4.47299000       3.07655000       1.23532000      -0.76399911      -0.29631312      -0.09396028
O        7.52940000       2.95345000       3.61711000       0.94523497       0.27918095      -0.16848874
O        2.57514000       2.63235000       3.62132000      -0.58798143       1.62567966      -0.08677198
O        9.12229000       2.89041000       0.84063000      -0.30890322      -0.43769173       0.41764020
O        7.80628000       0.22290000       3.86691000      -0.42909983      -0.52247856      -1.69560885
O        4.52656000       5.83614000       1.16012000      -0.55596616       0.21370660      -0.15015888
Zn       2.54011000       2.88342000       1.75437000      -0.09437750       0.08960005      -1.49160891
Zn       9.29833000       2.84170000       2.80860000       0.20864303       0.38643676       0.56040237
Zn       7.59906000       0.13679000       1.69575000       0.96896740      -0.80944562       0.80202719
Zn       4.41634000       0.01764000       3.16593000      -0.89371134       0.02054713       0.08237233
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.33838966 magmom=12.0000845 free_energy=-166.33904059 stress="-0.012315354633091398 0.00044969914093506165 -0.006348602412461317 0.00044969914093506165 -0.02764156794891112 -0.008786361058602211 -0.006348602412461317 -0.008786361058602211 -0.04065275538565642" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.81799000       5.70103000       2.12033000       0.84500499       1.86174961       1.20278919
Cr       5.92936000       2.90855000       2.44669000       2.39771665       1.68994959       0.76132595
Cr      11.74576000       1.41517000       4.55870000      -0.37697874       1.12319458      -1.55673088
Cr      11.80658000       4.18220000       4.58671000       0.63272069       0.63415996      -0.49111101
Cr       5.28994000       4.60022000       0.10004000       1.16705366      -1.25724234       0.49770349
Cr       5.03106000       1.54505000       0.11198000       3.59846219      -0.72643370       0.84071857
O        1.33834000       1.49946000       1.04385000       0.24753263      -2.02235341       0.96315772
O       10.40510000       4.32189000       3.27162000       0.76382096       1.61438406       0.52025174
O       10.29568000       1.30801000       3.32672000       0.77355364      -0.62454002       0.42486164
O        1.49739000       4.36656000       0.96132000      -0.52458769       0.83219956      -0.13899165
O        6.73808000       4.29839000       1.39522000      -1.44394456       0.00759463      -0.94089255
O        5.44146000       1.56685000       3.70929000      -2.55808250       0.30901438      -1.62520037
O        5.64652000       4.45537000       3.71271000      -2.46689862      -0.75419282      -1.00511259
O        6.64185000       1.84059000       1.20556000       0.44394152      -2.41128921       0.27337395
O        9.39264000       0.00536000       0.97009000      -0.58281854      -1.53224911       1.17008597
O        2.24734000       5.81044000       3.52094000       1.96990836      -1.13376732      -1.46808142
O        4.44866000       2.93188000       1.17298000      -0.79159482       1.51933138       1.34460951
O        7.65242000       3.01655000       3.59761000      -1.48038881      -0.42167479       0.31469118
O        2.53841000       2.73806000       3.64386000      -0.42514243       0.82543589      -0.71532705
O        9.20106000       2.89131000       0.90461000       0.12581729       0.16692927      -1.34134897
O        7.68433000       0.16911000       3.81865000       0.81526179       0.00511299      -0.74257316
O        4.53887000       0.05318000       1.24460000      -0.67103890       0.81657025      -0.45889334
Zn       2.57066000       2.88716000       1.68102000      -0.58561827      -0.21624237      -0.10261900
Zn       9.35774000       2.92194000       2.74632000      -0.69163042      -1.32715162       0.99057717
Zn       7.62018000       0.02904000       1.74125000      -0.00869542       1.36703022       0.62611038
Zn       4.41886000       0.01728000       3.13147000      -1.17337466      -0.34551965       0.65662553
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.40354389 magmom=12.0002502 free_energy=-166.4035974 stress="-0.041829201337700614 -0.007512200143071767 -0.01999870218677953 -0.007512200143071767 -0.024505059155335792 0.007162259803959812 -0.01999870218677953 0.007162259803959812 -0.04696384219015063" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87687000       5.72973000       2.22293000       0.32494025       1.95514033      -0.52715863
Cr       6.03518000       2.85855000       2.46016000      -1.67046125       0.80515802      -0.17914500
Cr      11.79986000       1.42252000       4.47954000       3.17751375       1.21512230       2.88066572
Cr      11.81032000       4.28474000       4.51526000       2.42869905      -0.40206914       2.86411352
Cr       5.20766000       4.58966000       0.05823000      -1.96588355      -0.65248585       0.00610706
Cr       5.06935000       1.53742000       0.12886000       1.11841037       0.15112733       0.01169599
O        1.44286000       1.24027000       1.06150000      -0.20883408       1.13023984       0.32916091
O       10.55696000       4.34322000       3.38942000      -4.30795098       0.91989168      -1.17644589
O       10.38825000       1.42634000       3.58126000      -2.52633289      -1.30191055      -2.97673985
O        1.39472000       4.47756000       1.13021000       0.80756041      -1.79088542      -0.91082569
O        6.39899000       4.31903000       1.42879000       1.79392182       1.17367002      -0.20695427
O        5.36584000       1.51386000       3.56668000       0.59148794       1.50727278       0.51900581
O        5.39369000       4.44540000       3.78106000       0.46923619      -1.70897112       0.19088920
O        6.73150000       1.70403000       1.19538000      -0.60031522      -0.52095850      -0.01975956
O        9.38361000       5.73591000       1.12002000       0.78282176       0.38029334      -0.71700241
O        2.47041000       5.68273000       3.47874000      -0.74896878       1.74595978      -0.85811645
O        4.38563000       3.01514000       1.33474000       1.22827495      -0.61935069      -0.99663280
O        7.51769000       3.03325000       3.65032000       1.56263516      -0.49774675      -0.32723522
O        2.44211000       3.03805000       3.52820000       0.90701065      -2.50097538       0.52181522
O        9.24925000       2.87004000       0.82671000       0.20527846      -0.40966174       0.90793290
O        7.65672000       0.04031000       3.68428000       0.55751587       0.79555747       1.14268342
O        4.48282000       0.21355000       1.11836000      -0.57404373      -0.70549187       0.69137116
Zn       2.55806000       2.87748000       1.58173000      -1.33197459      -0.21396120      -0.40523850
Zn       9.39356000       2.94879000       2.72927000      -0.63384912      -0.56863348       0.49447281
Zn       7.63474000       5.82529000       1.81785000      -0.83152128       0.33619623      -0.90954591
Zn       4.34851000       0.00082000       3.12650000      -0.55517114      -0.22252744      -0.34911352
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.77594049 magmom=11.9997913 free_energy=-166.78252169 stress="-0.009907971720417205 -0.007182313729090711 -0.011217584457714739 -0.007182313729090711 -0.010549364009294125 -0.003217040607811621 -0.011217584457714739 -0.003217040607811621 -0.01442597316671568" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93733000       0.00743000       2.32096000      -3.95112709      -0.99474076      -1.67783918
Cr       6.07377000       2.86388000       2.46265000      -0.90363220       1.88708740      -1.63442438
Cr       1.79835000       1.49114000       4.51285000      -1.10452840      -0.51418091       0.02946781
Cr       1.73820000       4.32648000       4.57080000      -1.26684562      -0.50414806      -0.11103356
Cr       5.04045000       4.57503000       0.03652000       0.33360378      -0.50490903       0.65234511
Cr       5.18620000       1.53842000       0.14881000      -0.13757872      -0.74933362      -0.07940563
O        1.50588000       1.19781000       1.09078000       0.46144497       1.12077974      -0.95888162
O       10.23530000       4.59061000       3.44891000       1.56644435      -0.89900178       0.33408523
O       10.24278000       1.31742000       3.39407000       1.97167623      -0.18440307       0.54504027
O        1.34784000       4.35933000       1.07547000       1.27416785       0.22707243       0.55769377
O        6.32517000       4.45395000       1.35702000       1.66016037      -0.91561504       1.45718938
O        5.32481000       1.67179000       3.51075000       0.14315681      -1.88402740       1.51305156
O        5.26136000       4.14167000       3.87494000      -0.48943102       1.05613213      -1.15398113
O        6.68665000       1.50214000       1.21410000      -0.11805604       1.50059160       0.25354372
O        9.49928000       5.69309000       1.15708000      -0.68195092       1.24952797      -0.82031464
O        2.47398000       5.78376000       3.31016000      -0.29225947      -0.00168039       2.15933241
O        4.52664000       2.98127000       1.31430000      -1.55518303      -0.41489633      -0.71673059
O        7.58479000       3.02075000       3.63785000       0.54337990      -0.29102940      -0.17718752
O        2.46694000       2.90432000       3.52304000       0.08952570      -0.27576081      -0.50127586
O        9.38263000       2.85424000       0.82652000      -0.56118078       0.63636954       0.39904213
O        7.68705000       0.01517000       3.80404000      -0.38039340       0.40304993      -0.71462646
O        4.33279000       0.19242000       1.03959000      -0.56931301       0.09642684       0.51043251
Zn       2.48917000       2.85678000       1.47441000       0.93837713      -0.05633384       0.17070737
Zn       9.39404000       2.93925000       2.74668000      -0.04282381       0.32412369       0.77155766
Zn       7.62005000       5.80105000       1.84972000       0.90223016      -0.25115807      -0.47807809
Zn       4.28717000       5.82464000       3.10803000       2.17013626      -0.05994274      -0.32971024
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.80988864 magmom=12.0002108 free_energy=-166.81009064 stress="-0.00014623148718960512 0.006015702254591282 -0.0025612720449952535 0.006015702254591282 -0.03401286254744481 -0.020353535407174505 -0.0025612720449952535 -0.020353535407174505 -0.01601530992705895" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99227000       0.05898000       2.35747000       0.18007403      -2.51553287      -2.79254921
Cr       6.04322000       2.93410000       2.41022000      -0.88223966      -0.43976930       1.53860925
Cr       1.86493000       1.50799000       4.54582000      -1.24863648      -0.34445352      -0.19026659
Cr      11.90314000       4.32793000       4.60270000      -0.09781207      -0.14055517      -0.13313267
Cr       4.89077000       4.56389000       0.07198000       1.56217637      -1.58101727       0.75320240
Cr       5.25774000       1.51328000       0.12002000      -2.64838538      -0.71050858      -1.06238863
O        1.54617000       1.32117000       0.93993000      -0.07474676      -1.59950590       0.99380173
O       10.22918000       4.65710000       3.56557000       1.05370894      -1.38165717      -0.86266036
O       10.37309000       1.31257000       3.32120000      -0.40909478       2.53094253       1.88541683
O        1.42375000       4.36560000       1.05787000      -0.06397554       1.31553730       0.42871062
O        6.49138000       4.35141000       1.43354000      -0.41600127       0.53897095      -0.93937575
O        5.40179000       1.55878000       3.67353000       0.56000189       0.08044867      -0.58364928
O        5.19546000       4.07087000       3.79021000      -0.15355416       1.00221186      -0.90274196
O        6.62040000       1.59962000       1.33438000       1.44677154      -1.08211734      -0.09436630
O        9.52162000       5.84729000       1.06114000      -1.25457954       0.21523773       0.41283392
O        2.40149000       0.01043000       3.45776000       0.80894210      -1.04587134      -0.10804189
O        4.46559000       2.88037000       1.17713000      -0.21218033       0.99669087       0.77530178
O        7.68145000       2.99371000       3.59235000      -1.45807153      -0.10114081       0.35804480
O        2.50490000       2.74023000       3.45549000      -0.37236769       1.56076663      -0.12259965
O        9.44011000       2.90913000       0.88148000      -0.67237574       0.17331669      -0.02559165
O        7.60586000       0.03587000       3.87444000       0.64039415      -0.37092338      -1.35812815
O        4.15730000       0.05119000       1.04378000       0.72945720       0.76301733       1.12367778
Zn       2.47310000       2.83919000       1.39437000       1.42165774       0.52029465       0.57000256
Zn       9.40135000       2.94227000       2.79952000       0.49121099       0.64425161       0.52582453
Zn       7.65018000       5.78137000       1.84517000       0.80012971       0.62767871      -0.18279770
Zn       4.33800000       5.80737000       3.07569000       0.26949626       0.34368713      -0.00713643
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.83334786 magmom=11.9999904 free_energy=-165.83458742 stress="-0.022996139402909954 -0.005613914828883765 -0.01697943653454165 -0.005613914828883765 -0.021170918892240025 0.012916256254985794 -0.01697943653454165 0.012916256254985794 -0.026833577523140452" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.85476000       5.83518000       2.28512000       2.35609230       1.57536190       1.51565876
Cr       5.96429000       2.96515000       2.42667000       0.56859821      -0.64162366      -0.38342501
Cr       1.86547000       1.53752000       4.55727000      -1.24924415       0.04256692      -1.47418795
Cr      11.88826000       4.29801000       4.60962000       1.54365439       0.49128855       0.58082224
Cr       4.81787000       4.49558000       0.15088000       2.48901320      -0.65571452      -0.49591945
Cr       5.20195000       1.44309000       0.03475000       1.00257575      -1.08485666       1.70745415
O        1.51240000       1.22505000       0.92462000       1.12294246       1.20116049       1.78894558
O       10.49643000       4.47808000       3.51220000      -2.25954826       0.77519233      -1.27743526
O       10.50324000       1.61548000       3.51489000      -0.66230206      -2.88981313      -1.25412030
O        1.43529000       4.63693000       1.11583000       0.14838969      -2.09696089      -0.57604793
O        6.56372000       4.28193000       1.33673000      -0.62413676       0.51136953      -0.81484114
O        5.53513000       1.43178000       3.71458000      -2.46388368       1.09848868      -1.45856514
O        5.18187000       4.24044000       3.58157000       0.65834706      -1.28030750       1.31261889
O        6.71399000       1.59411000       1.43177000      -1.40350193      -0.29579554      -1.16312988
O        9.36831000       0.15024000       1.04113000       1.09391350      -1.09684812       0.11760474
O        2.49398000       5.78182000       3.60387000      -0.90028394       0.40777136      -1.71223331
O        4.40467000       2.94882000       1.18355000       0.09340145      -0.84970237       0.44436140
O        7.48241000       2.94406000       3.61984000       1.31643042       0.90882970      -0.01434787
O        2.48306000       2.86060000       3.39416000       0.39955589       0.50924964       1.48425202
O        9.37693000       2.93907000       0.94304000       0.65176994       0.44584058       0.21791317
O        7.56489000       5.78007000       3.76945000       0.58370201       0.34933835       0.46493229
O        4.18502000       5.80128000       1.16575000       0.60887744       0.85790180      -0.59483530
Zn       2.52528000       2.84795000       1.34254000      -1.05248435       0.24543927       0.82204673
Zn       9.42491000       2.98477000       2.88895000      -1.26096215       0.21007171       0.15363203
Zn       7.72082000       5.79044000       1.82728000      -1.49306113       0.06703285       0.10049547
Zn       4.41830000       5.81390000       3.04362000      -1.26785531       1.19471873       0.50835108
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.07283046 magmom=12.0001407 free_energy=-166.07550659 stress="-0.033589349689254935 -0.010801540276726026 -0.011105802493307735 -0.010801540276726026 -0.046084581251180874 -0.005645071381383623 -0.011105802493307735 -0.005645071381383623 -0.03461459584418872" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.84439000       5.82823000       2.26957000       4.20531317       1.94129827       1.13003538
Cr       5.91178000       2.93812000       2.42734000       1.43108420      -0.21708759      -0.57871703
Cr       1.81707000       1.63672000       4.50136000       1.02319496      -2.50011965       0.89272999
Cr       1.79093000       4.24169000       4.62732000      -1.57945875       4.66299907       1.38405229
Cr       4.90345000       4.41289000       0.21066000       2.12619451      -0.48024719      -0.96150103
Cr       5.16840000       1.28146000       0.01845000      -0.26773635       1.86729658      -0.50965997
O        1.52577000       1.33890000       1.21287000      -1.20621859       0.04845920      -1.22381010
O       10.55953000       4.44086000       3.31360000      -1.32965447      -0.46191871       1.38516211
O       10.51820000       1.40928000       3.50157000      -2.26856740       0.57132391      -0.55652781
O        1.41591000       4.58675000       1.03313000       1.42430300      -0.97047599      -0.30836034
O        6.50913000       4.28886000       1.08677000       0.85640308      -0.45047739       1.59744734
O        5.32712000       1.55627000       3.54777000       0.88155040       0.29019049       1.59155915
O        5.32900000       4.21187000       3.60426000      -1.24762196       0.76842194      -0.11439998
O        6.52779000       1.52463000       1.25837000       0.57770366      -0.10555117       0.24108350
O        9.45497000       0.07853000       1.06901000      -1.21927846      -0.08727000      -0.67746257
O        2.36522000       5.82284000       3.44414000       1.03483976       0.46021817       0.05613602
O        4.42456000       2.93169000       1.27230000      -1.46937062      -1.02411179      -0.31475302
O        7.41090000       2.96475000       3.66589000       1.76654993      -0.79367437      -0.87885375
O        2.56447000       3.10143000       3.58963000       1.23386336      -3.31377334      -1.36666456
O        9.38649000       2.98205000       1.05065000       0.02622248      -0.09005991      -1.01684902
O        7.59229000       5.66627000       3.77332000       0.05947561       1.58929360      -0.98879675
O        4.36078000       0.00040000       1.12277000      -1.17201538      -0.13723771       0.25406743
Zn       2.54184000       2.88357000       1.32848000      -0.51772331       0.65966001       0.80902940
Zn       9.38487000       3.04026000       3.01389000      -1.26818377      -1.21861794       0.25525909
Zn       7.71561000       5.81004000       1.80419000      -1.11770805      -0.06413109      -0.50527637
Zn       4.45038000       0.03222000       3.03858000      -1.98316100      -0.94440740       0.40507061
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.76315102 magmom=12.0000244 free_energy=-165.77181527 stress="-0.025720742310809286 -0.011311211120376374 -0.0201535917830814 -0.011311211120376374 -0.016865696614963364 0.006383377454910869 -0.0201535917830814 0.006383377454910869 -0.0031481122458780547" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.01982000       0.07003000       2.28080000      -1.35431049      -0.73545134      -0.51048237
Cr       5.92668000       2.89390000       2.38552000       0.54513667       0.10729761       0.76283454
Cr       1.79523000       1.69422000       4.51302000      -0.83136007      -2.77328597      -0.88693970
Cr       0.03956000       4.26576000       0.01347000      -0.51183713       1.85894705      -1.14561190
Cr       5.10040000       4.31809000       0.20004000      -1.08533083      -0.06212975      -1.90185272
Cr       6.88436000       1.19246000       4.65184000      -1.42584807       2.85161421      -1.44207802
O        1.30010000       1.50639000       1.26610000       0.68392647      -0.44659109      -1.29873835
O       10.49603000       4.47432000       3.37611000       0.65431796      -0.33684079      -0.04304737
O       10.19539000       1.24625000       3.42857000       1.13325574       1.18481593       1.34375714
O        1.58329000       4.39440000       0.87281000      -0.52895896       3.05873807       0.98472834
O        6.63113000       4.21073000       1.13299000       0.61637341       0.16062011       0.93808071
O        5.21148000       1.73896000       3.61175000       1.07297252      -1.81454520       0.99824358
O        5.39109000       4.24797000       3.68252000      -0.10669962       0.58875112      -1.46318731
O        6.44627000       1.47931000       1.09018000       2.18893087       0.48338209       2.04959288
O        9.52056000       5.80501000       1.00478000      -0.77309683       0.51691423       0.41222039
O        2.38272000       0.14347000       3.31281000       1.82864984      -0.19462203       1.69487173
O        4.35753000       2.80138000       1.27651000       1.29026237       0.50256791      -0.94202845
O        7.55338000       2.85087000       3.56969000      -2.26177649      -0.24987949       0.34554101
O        2.82211000       2.95257000       3.59984000      -2.20005385      -0.61208103       0.18657366
O        9.40601000       3.01462000       1.02226000      -0.40469945       0.04317855      -0.48573331
O        7.63462000       5.73525000       3.66481000      -0.36072673      -0.35585087       0.32275513
O        4.31015000       5.83619000       1.03388000      -0.46892673      -1.82081024       1.01417627
Zn       2.52871000       2.94412000       1.35968000       0.41062816      -0.94707067       1.03908912
Zn       9.28217000       3.03885000       3.15859000       1.97479314      -0.31397197      -0.93097911
Zn       7.63368000       5.82606000       1.75677000       0.59002661      -0.04403021      -1.11055226
Zn       4.39313000       0.07958000       3.06497000      -0.67564853      -0.64966623       0.06876636
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.71660312 magmom=12.0000387 free_energy=-165.72664975 stress="-0.01932578408523985 -0.0059966334268457214 -0.021573829483756253 -0.0059966334268457214 -0.018919843790295807 0.015717556156465418 -0.021573829483756253 0.015717556156465418 -0.010708148001456596" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95809000       0.12494000       2.29217000      -2.01884745      -0.84067892      -1.17038308
Cr       5.95618000       2.88972000       2.36751000      -0.10901748      -0.60559645       0.30654644
Cr       1.73683000       1.67536000       4.47480000      -2.71828149      -3.34346760       0.59077265
Cr       0.00761000       4.29411000       0.00763000       1.06319350       1.85123277       0.78523865
Cr       5.19819000       4.24064000       0.09956000      -0.82879272       2.28330239      -0.10080230
Cr       6.80226000       1.23373000       4.60343000       1.74434201      -1.20268495       2.65755736
O        1.20934000       1.54393000       1.09388000       2.14358814      -0.13596569       1.75771415
O       10.62346000       4.49266000       3.46439000      -1.12268013      -0.00408932      -1.89970595
O       10.17661000       1.33319000       3.58403000       1.95075621       0.20596947       0.01751920
O        1.59690000       4.67582000       0.88130000       0.29529002      -0.80264819       0.80901653
O        6.83425000       4.12099000       1.32441000      -1.41403002       0.21452581      -1.80363648
O        5.32706000       1.61647000       3.80068000      -2.65553939      -0.01805855      -1.96578133
O        5.45516000       4.33812000       3.54126000      -0.39956828      -0.86027665      -0.61930947
O        6.60807000       1.51049000       1.20631000      -1.35072457       0.27629688       0.16943149
O        9.47659000       5.76916000       1.01746000       0.25549011       0.68406416       0.97764857
O        2.53887000       0.23837000       3.43930000      -1.99830249      -0.82354921      -0.14072014
O        4.49678000       2.78355000       1.14257000      -1.37760872       0.14855126       0.67696988
O        7.37675000       2.70902000       3.52669000       3.20439403       1.14247526       0.62495748
O        2.67334000       2.73000000       3.52620000       0.04660441       2.96832560      -1.16632314
O        9.34855000       3.06902000       0.95530000       0.12658241      -0.42572690       0.39069964
O        7.60158000       5.78157000       3.66984000       0.43769480      -0.48174424       0.14880462
O        4.22965000       5.62021000       1.05500000       1.51232932       0.26594437       0.07009602
Zn       2.52915000       2.96695000       1.42869000       0.21126717       0.39917842       0.05300115
Zn       9.26528000       3.01123000       3.23923000       0.69326307       0.03206218      -0.73910695
Zn       7.59156000       5.83813000       1.67089000       1.08365381      -0.08338543       0.00381096
Zn       4.32741000       0.07891000       3.09066000       1.22494372      -0.84405645      -0.43401594
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.61843832 magmom=11.9998906 free_energy=-166.61864501 stress="-0.04267853027705346 0.0009255911806149857 -0.01117963357938421 0.0009255911806149857 -0.03471856729642275 -0.01646607034923974 -0.01117963357938421 -0.01646607034923974 -0.019331043080965175" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93956000       0.13794000       2.26904000      -1.05017982      -0.59640412      -0.67787524
Cr       5.97272000       2.90219000       2.34234000       0.28055736      -1.43463757       0.78542782
Cr      11.80207000       1.60152000       4.45050000       4.48321321       1.28986607       4.10051449
Cr      10.15990000       4.32844000       0.03628000       0.08760819       1.22329219      -0.00675226
Cr       5.20564000       4.28302000       0.01154000      -0.30533603      -0.96613118       1.16827042
Cr       5.02958000       1.19095000       0.04480000      -0.04509026       1.58668178      -0.73021025
O        1.40832000       1.52092000       1.18100000      -0.79803230       0.10919479      -0.68153345
O       10.66428000       4.52342000       3.31548000      -1.93428421      -0.45027599       0.53444121
O       10.36579000       1.44137000       3.64012000      -3.44325989      -1.13198458      -2.09087639
O        1.53804000       4.81372000       0.97513000       1.43061424      -2.19800323      -0.72372286
O        6.76630000       4.08259000       1.15858000      -0.18119981       0.99579506      -1.14374486
O        5.22975000       1.50476000       3.70380000       1.26143093       1.01260670       0.13602181
O        5.51317000       4.24710000       3.39498000      -1.11487395       1.12830862       1.20762682
O        6.48528000       1.52660000       1.28681000       0.47080847      -1.63539354      -0.46957399
O        9.50567000       5.83909000       1.17520000      -0.97901537       0.77713502      -0.65623232
O        2.38225000       0.12887000       3.51897000       1.51475706      -0.39002305      -0.76822027
O        4.45930000       2.82645000       1.13515000      -0.71150530       0.08089105       0.19419015
O        7.54108000       2.73139000       3.60180000      -1.09461758       0.07123000      -0.40230716
O        2.42021000       2.93636000       3.38470000       0.14502420      -0.33763574       2.68767680
O        9.32524000       3.08963000       1.02201000       0.64894103      -0.66571849      -0.37073503
O        7.64022000       5.74778000       3.77208000       0.91437920       0.76000102      -1.65284137
O        4.46320000       5.56013000       1.04439000      -0.98602258       0.38101012       1.13243571
Zn       2.53635000       2.99672000       1.49349000       0.06229324       0.87189208      -0.57152789
Zn       9.30955000       2.99309000       3.26273000       1.59005245       1.07985614      -1.20434023
Zn       7.60300000       5.84264000       1.58856000       0.42328320      -0.35342208       0.49413320
Zn       4.31701000       0.02833000       3.09037000      -0.66954570      -1.20813105      -0.29024486
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.5253694 magmom=12.0001074 free_energy=-166.5257622 stress="-0.026370166685433138 1.812997370133639e-05 -0.010324769388870612 1.812997370133639e-05 -0.0302084553236292 -0.005236019132404506 -0.010324769388870612 -0.005236019132404506 -0.0023691295957774597" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87234000       0.12191000       2.23012000       0.21013882      -0.52779752       1.49054478
Cr       5.99483000       2.86248000       2.34172000      -0.51137650      -0.35359463       0.10233035
Cr      11.88360000       1.61735000       4.57923000      -0.86731251      -1.03936873       0.12734716
Cr      10.13611000       4.36995000       0.08847000      -0.75914186       2.19031110      -0.13794086
Cr       6.94109000       4.32084000       4.60310000      -0.60804405      -0.02873021      -0.17157883
Cr       5.01816000       1.18941000       0.14341000      -0.28684685       1.71252899      -2.29714485
O        1.47043000       1.48770000       1.17599000       0.06550120       0.05608373      -0.79858540
O       10.43435000       4.57139000       3.29059000       0.51624781       0.27597814       1.13187701
O       10.22169000       1.33444000       3.46484000       1.83003686      -0.16681072       1.10499995
O        1.60317000       4.57759000       0.95018000      -0.88557987       1.09972199       0.06633157
O        6.69428000       4.17683000       0.84639000       1.38906878      -0.81659246       2.62036754
O        5.32187000       1.57138000       3.57984000       0.02205739      -0.52829459       0.34058196
O        5.41022000       4.24971000       3.46534000       0.42505430      -0.02338865       0.06673030
O        6.39643000       1.35262000       1.27054000       1.68055375       1.86571357       0.10074274
O        9.45400000       0.17614000       1.17945000       0.38757580      -0.61171273      -1.52872219
O        2.40270000       5.78560000       3.46572000       0.09366286       1.47991062       0.21631342
O        4.35922000       2.89360000       1.19695000       1.21530103      -0.32200708      -0.25998374
O        7.52948000       2.77805000       3.60798000      -0.12011984      -0.25286413      -0.93039894
O        2.23235000       3.07821000       3.63945000       1.82308832      -2.01974653      -2.09212606
O        9.43906000       3.03173000       1.05484000      -0.71315792      -0.04327142       0.32985546
O        7.77136000       5.74912000       3.65508000      -1.67454966      -0.11563498      -0.02896287
O        4.56068000       5.67337000       1.16477000      -1.79772994      -0.67998733      -0.74597215
Zn       2.54071000       3.06867000       1.54143000      -0.36187567      -0.39257735       0.62125437
Zn       9.42240000       3.03108000       3.22240000      -0.79444475      -0.39667136      -0.67178974
Zn       7.63062000       5.82093000       1.53214000      -0.17819486      -0.80908489       0.81536457
Zn       4.29397000       5.76559000       3.07541000      -0.09991263       0.44788715       0.52856446
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.15062893 magmom=11.9998848 free_energy=-166.15105743 stress="-0.04604830683596005 0.0039261951824381535 -0.03440608389509212 0.0039261951824381535 -0.027546511556237035 -0.009179485375748657 -0.03440608389509212 -0.009179485375748657 -0.0074674239373347375" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95786000       0.07349000       2.26806000       1.97723322       0.33141729       0.43455792
Cr       5.99576000       2.81046000       2.34582000      -0.05243250       1.00738638      -0.80580824
Cr       0.02845000       1.60458000       0.06065000       0.23033025       1.11381401      -3.13064274
Cr      10.07511000       4.48460000       0.11757000      -1.07029636      -2.80736950      -3.36160207
Cr       6.89206000       4.39192000       4.53016000       1.29308120      -0.82546771       1.64925055
Cr       5.00955000       1.25530000       0.10157000       1.33974392       0.84444522       1.04659650
O        1.51263000       1.43574000       1.01605000       1.04861861      -0.29383215       1.36312723
O       10.32110000       4.71673000       3.54931000       0.37840011      -1.47852796      -0.25760380
O       10.41149000       1.22975000       3.48202000      -0.86005085       3.05282291       0.40377974
O        1.47708000       4.51706000       0.89023000       1.21085362       1.22339892       1.85223230
O        6.75548000       4.11637000       0.95122000      -0.89752269       0.08449571       1.03021218
O        5.49411000       1.52732000       3.57538000      -2.94682007      -0.68970773      -1.20256280
O        5.37672000       4.23857000       3.59383000      -0.73621690      -0.74836550      -0.94924483
O        6.52398000       1.47869000       1.18917000       0.61766208      -0.61885169      -0.84577549
O        9.45049000       0.19950000       0.97925000      -0.66340997      -1.09738767       2.47451220
O        2.40684000       5.84318000       3.41088000      -0.43921617       0.26093749       0.51204315
O        4.50628000       2.88315000       1.19336000      -2.25250014       0.14039312      -0.45431677
O        7.41799000       2.82436000       3.50927000       3.28391947       0.04073161       0.53280267
O        2.34434000       2.93933000       3.62929000      -0.18808919       0.72950309      -0.50655604
O        9.46467000       2.98558000       1.12455000      -0.51100136       0.91147663       0.00490572
O        7.56345000       5.79445000       3.56899000       0.25833340      -0.49140240       0.11417453
O        4.32292000       5.68880000       1.08613000       0.31607381       0.72760815      -0.35727337
Zn       2.53499000       3.12522000       1.62986000       0.71827491      -0.99992657       0.16857958
Zn       9.53059000       3.05911000       3.13114000      -1.15239137      -1.20811371       0.04103691
Zn       7.64363000       5.75125000       1.51253000      -1.10901196      -0.09803972       0.51106967
Zn       4.26427000       5.65748000       3.08480000       0.20643493       0.88856179      -0.26749470
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.96483786 magmom=11.9999099 free_energy=-165.97158291 stress="-0.00545106665308794 0.006345273466119973 -0.021855356323022438 0.006345273466119973 -0.010612719783359354 0.0015459654184463308 -0.021855356323022438 0.0015459654184463308 -0.012224814390451005" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94762000       0.02692000       2.32793000       0.65873624       1.84150023       1.19071065
Cr       5.99826000       2.79746000       2.31641000      -0.11840516      -1.19491273       0.77901342
Cr       0.10942000       1.66545000       0.08573000      -0.75594904      -0.27356173      -0.30006964
Cr      10.01457000       4.49839000       0.00819000       2.96270728      -1.66946990       0.12340625
Cr       6.89669000       4.45218000       4.54662000      -0.67864833      -2.63075693       0.94523459
Cr       5.05046000       1.34607000       0.05201000      -0.52387212       0.44536535      -0.24019196
O        1.63738000       1.36513000       0.96639000      -0.66832526       0.59344429       0.96689200
O       10.29540000       4.66904000       3.76610000      -1.69302687       0.36695466      -2.11324542
O       10.56654000       1.57988000       3.59355000      -0.29853622      -1.98415001      -0.97484975
O        1.44040000       4.67542000       1.09289000       0.30008946      -1.26267712       0.36431596
O        6.61012000       4.08302000       1.24799000      -0.52262177       1.81628883      -1.63566186
O        5.31014000       1.36536000       3.47680000       0.76574842       1.16415675      -0.92810555
O        5.31956000       4.04993000       3.57265000      -0.10743258       0.25699785      -0.02896965
O        6.70773000       1.57107000       0.97147000      -0.98578069      -1.42226466       0.48536195
O        9.40359000       0.04090000       1.17844000       0.90578847       0.87221379      -0.03799341
O        2.32090000       0.13416000       3.44869000       1.30800037      -0.97866438       0.81016192
O        4.41821000       2.84852000       1.11024000      -0.08103652       0.40218856       0.40901042
O        7.68351000       2.91495000       3.48429000      -1.60847232      -0.31301191       0.10785995
O        2.49164000       2.93379000       3.53603000      -0.23391564       2.07018302       2.41157237
O        9.41787000       2.98508000       1.12629000       0.76892689       0.04127706      -1.16475383
O        7.35750000       5.80548000       3.54501000       1.83462436      -0.01397121      -0.81184154
O        4.13157000       5.75802000       0.85529000       1.28277447       0.51456123       1.47568115
Zn       2.55481000       3.13004000       1.72775000       0.13227310      -0.52079572      -2.03309561
Zn       9.59595000       3.02184000       3.03501000      -1.51438701       0.18822032       0.13207513
Zn       7.59751000       5.66811000       1.51662000      -1.07948807       0.97049545       0.40761039
Zn       4.23702000       5.58991000       3.09344000      -0.04977145       0.72038891      -0.34012794
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.0443051 magmom=11.9999929 free_energy=-166.04743361 stress="-0.015606533995930344 0.013452902863629154 -0.005052082345302439 0.013452902863629154 -0.036127908239665656 -0.0003022568571486173 -0.005052082345302439 -0.0003022568571486173 -0.031220741109693268" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97780000       0.07493000       2.43847000       0.74494157       0.50184333      -0.12111173
Cr       6.00160000       2.71942000       2.31695000      -0.44222174       1.35037584      -1.68187380
Cr       0.15910000       1.74770000       0.06455000       0.22379863      -3.09625536       1.20601305
Cr      11.84933000       4.41596000       4.57817000      -0.99718830       3.88138680       2.70296426
Cr       6.86512000       4.41272000       4.60983000      -2.04359073       0.66867625      -2.50140453
Cr       6.84455000       1.42852000       4.64848000      -0.71114673      -2.01911329      -1.23144230
O        1.57921000       1.41451000       1.08995000       0.56216133       0.43978860       1.04049697
O       10.15072000       4.68958000       3.63437000       1.81001267       0.05171146       1.04794908
O       10.68449000       1.55627000       3.55641000      -1.38209500      -0.07500277      -1.27994147
O        1.46075000       4.60664000       1.35707000      -0.39149637      -0.31934337      -0.81100711
O        6.28567000       4.28128000       1.24336000       2.08016621      -0.76443069       0.76906010
O        5.27209000       1.43534000       3.23005000       0.39371563      -1.37876162       1.51454005
O        5.28391000       3.93229000       3.54606000      -0.35887334       1.82588934       0.62301905
O        6.65284000       1.44274000       0.86640000       0.10096436       0.87764522       1.16252889
O        9.47404000       0.06118000       1.40367000      -1.10802259       0.30831854      -2.46304872
O        2.41993000       0.09503000       3.60408000       0.31993649      -0.11659105      -0.27230538
O        4.35015000       2.84789000       1.07205000       0.47356597       0.11399712       0.73591587
O        7.60294000       2.96449000       3.48553000      -0.02911646      -1.11951840      -0.55026079
O        2.62329000       3.20284000       3.79997000       1.42105845      -1.19944168      -2.46227546
O        9.47981000       3.01695000       0.95937000      -1.34237804      -0.16110622       1.80417424
O        7.44968000       5.79411000       3.52829000       0.23161567      -0.54156113       0.24016313
O        4.25233000       0.00652000       0.83215000      -0.36300422       0.46246638       1.24277347
Zn       2.57162000       3.10402000       1.73980000       0.12421704      -0.76185659      -0.52425314
Zn       9.58630000       2.98503000       2.95345000      -1.42121955      -0.09864674       0.06630684
Zn       7.51245000       5.64417000       1.53409000       1.04230587       0.97034717       0.33173375
Zn       4.21676000       5.56485000       3.08535000       1.06189319       0.19918288      -0.58871432
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.6803127 magmom=12.00007 free_energy=-166.68330852 stress="-0.015394383708885039 0.0008930764819708447 -0.016297028561659065 0.0008930764819708447 -0.016002168541941565 0.005272891378093938 -0.016297028561659065 0.005272891378093938 -0.025616667954814286" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.02349000       0.09772000       2.49677000       0.18135330      -0.41400595      -1.77466747
Cr       5.97211000       2.69179000       2.27161000      -1.47292859       1.60666117      -1.72488091
Cr       0.20731000       1.72699000       0.09828000      -0.90809813      -0.73918188       0.22830790
Cr      11.89170000       4.47524000       4.63614000       0.96945405      -0.64742093       1.99525874
Cr       6.71960000       4.43037000       4.58495000       1.01102850      -0.21703581       0.09628443
Cr       6.84122000       1.40641000       4.51927000      -0.49048238      -1.29174814       1.25500889
O        1.51663000       1.54336000       1.32960000       0.39807136      -0.90608082      -0.74693478
O       10.31987000       4.73409000       3.68405000      -0.40625358      -1.31853349       0.58790584
O       10.62802000       1.54118000       3.48009000      -0.20900252       1.21941169       1.31792363
O        1.37376000       4.50795000       1.44234000       0.03157137       0.73519462      -0.79719180
O        6.29162000       4.27825000       1.21962000       1.35918111      -0.84730948       0.41383388
O        5.32440000       1.31410000       3.23884000       0.40857801       0.56862621       1.45061700
O        5.28283000       4.11990000       3.59250000      -0.19154252      -0.88476387      -0.37630826
O        6.56432000       1.47669000       0.98053000       0.81424094       0.46710338      -0.23105337
O        9.47586000       0.15598000       1.24673000       0.28445970      -0.07805358      -0.32718729
O        2.53480000       0.06561000       3.71777000      -0.78323564       1.25102324      -0.96496701
O        4.42806000       2.82657000       1.10736000      -1.17971226       0.07123745      -0.53104080
O        7.45058000       2.88493000       3.38584000       2.01835331      -0.16370331       0.89018790
O        2.92843000       3.25606000       3.71510000      -2.57217593      -0.60759318       1.04326933
O        9.35822000       3.02214000       1.04030000       0.28329944      -0.05732347      -1.83674541
O        7.55885000       5.71854000       3.60873000       0.27194042       0.05894963      -0.80194545
O        4.36318000       0.05849000       0.95223000      -1.04730208      -0.02573531       0.08142081
Zn       2.58775000       3.04353000       1.72803000       0.86275753       0.32572614       0.22423069
Zn       9.50838000       2.95629000       2.88213000      -0.82228712       0.58457232       1.43612414
Zn       7.48413000       5.68163000       1.56509000       0.92121744       0.57012670       0.23496543
Zn       4.24794000       5.55513000       3.04634000       0.26751427       0.73985666      -1.14241604
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.32757144 magmom=11.9999165 free_energy=-165.32965827 stress="-0.02799534400121488 -0.00010588843189790729 -0.02735509465124758 -0.00010588843189790729 -0.02750101058646031 -0.0027778262847062015 -0.02735509465124758 -0.0027778262847062015 -0.04263092186796189" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.05882000       0.08205000       2.48077000      -1.14228090       1.95088120       2.08989397
Cr       5.91308000       2.74051000       2.17672000       1.24763950       1.20643158       1.76617010
Cr       0.19380000       1.71893000       0.13848000      -1.29693219      -0.08374738      -1.59843634
Cr       0.05274000       4.48088000       0.13833000      -1.20753788      -0.40101072      -3.25560162
Cr       6.61545000       4.49662000       4.58851000       3.30922719      -3.45921440       0.60329219
Cr       6.81591000       1.31650000       4.41215000       2.61627625       0.69410631       3.12495524
O        1.47871000       1.52454000       1.38449000       0.71879693       0.08769408      -0.65478893
O       10.49262000       4.60101000       3.82010000      -1.18780492       0.28770659      -1.89811432
O       10.57601000       1.70189000       3.66058000       0.09160357      -1.66129147      -1.31792442
O        1.28410000       4.57131000       1.34342000       3.36517429      -1.08039952       1.30927239
O        6.56404000       4.07817000       1.23006000      -0.65877806       2.11024334      -0.86132213
O        5.38181000       1.26579000       3.52177000      -2.14025479       1.16613088      -1.91055764
O        5.27385000       4.15612000       3.56488000      -0.96488788      -1.19533086      -0.85427895
O        6.59621000       1.57599000       1.08938000      -0.08415372      -2.42055767      -1.15391828
O        9.52099000       0.23654000       1.07089000      -0.89176981      -0.97046548       2.48667053
O        2.49683000       0.22283000       3.66178000       0.60536010      -1.16538114      -0.73081358
O        4.38864000       2.80599000       1.02937000      -0.18015473       0.26857648      -0.54546322
O        7.54733000       2.79207000       3.37077000      -1.20816081      -0.01133970       0.31261950
O        2.84088000       3.10791000       3.72799000      -1.04369713       0.72414789       0.78001434
O        9.27242000       3.00931000       0.92014000       0.96165811       0.58625666       1.46782052
O        7.65843000       5.65706000       3.63619000       0.06825762       0.90130468      -0.26556092
O        4.31140000       5.80788000       1.02954000      -0.44568564       0.74422070       0.11373332
Zn       2.63252000       2.98861000       1.73530000      -0.46575423       0.34480416       0.80648613
Zn       9.38780000       2.95631000       2.86964000       0.35293320       0.33123008       0.74588288
Zn       7.51629000       5.75784000       1.60296000       0.86253194      -0.03370334      -0.47544721
Zn       4.28525000       5.58627000       2.94636000      -1.28160600       1.07870705      -0.08458355
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.38412441 magmom=11.9999126 free_energy=-166.38700511 stress="0.010639208049040583 -0.001239621770918304 0.01458094005162505 -0.001239621770918304 -0.028047641069410868 0.005362465740955593 0.01458094005162505 0.005362465740955593 -0.02977738244999362" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.03620000       0.15922000       2.56734000       0.13724064      -1.22894402      -2.04615610
Cr       5.92642000       2.83700000       2.15679000       0.20440571      -0.75226115       0.70489690
Cr       0.08681000       1.74451000       0.08573000       0.20530098      -3.52838781       1.04231621
Cr       0.10092000       4.41255000       0.18332000       0.13571840       3.57935595       0.85157271
Cr       6.69996000       4.42915000       4.65692000       1.13052566      -2.43893075      -1.20881948
Cr       6.89929000       1.23595000       4.44669000      -2.69571675       0.79044021       0.49878085
O        1.49617000       1.45390000       1.27765000       0.28758209       0.04154718       0.44835931
O       10.53352000       4.54652000       3.59931000      -0.45723967      -0.05102509      -0.15427479
O       10.57926000       1.50802000       3.66319000      -2.51831916       0.88638021      -0.11122845
O        1.63542000       4.55005000       1.34603000      -1.28941325       0.34737415      -0.94136511
O        6.66960000       4.15699000       1.07371000      -1.31811075       0.21638729      -0.26590090
O        5.20429000       1.48961000       3.51863000       1.35791383      -1.08124007      -0.86729259
O        5.15821000       3.98034000       3.39299000       0.69588672       1.78529819       0.18099166
O        6.52699000       1.37605000       1.02120000      -0.56848716       1.27918194       0.84204195
O        9.51418000       0.14163000       1.30820000      -0.02202908      -0.12317069      -0.54994804
O        2.49711000       0.19372000       3.49310000       0.47116473      -0.49011025       1.98218179
O        4.37308000       2.85342000       0.87564000       0.13713393      -0.58788752       1.96678544
O        7.43428000       2.70268000       3.46000000       1.06077725       1.65713188      -1.35984255
O        2.51778000       3.04414000       3.83953000       2.01115182       0.26642980      -2.47676129
O        9.35107000       3.11861000       1.04933000      -0.11614167      -0.32283889       0.28917177
O        7.71973000       5.70461000       3.63007000      -0.58941762      -0.23731442      -0.80008993
O        4.20686000       5.70791000       0.96522000       0.17050666       0.41811346      -0.95890222
Zn       2.66284000       2.95051000       1.78295000      -0.47047385      -0.13565502       0.00342350
Zn       9.27470000       2.97983000       2.91153000       0.93732332       0.25633612       1.64206512
Zn       7.59904000       5.83514000       1.62241000       0.81536307      -0.97079885      -0.10315569
Zn       4.27120000       5.68059000       2.84267000       0.28735416       0.42458813       1.39114996
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.63531451 magmom=11.9999393 free_energy=-166.63657257 stress="-0.0115763936567361 -0.009230038984475988 -0.004302379650601877 -0.009230038984475988 -0.006900220566493989 0.0059396049327247805 -0.004302379650601877 0.0059396049327247805 -0.03533551658726089" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.02612000       0.15286000       2.56260000       0.92950053       0.09194504      -1.14083304
Cr       5.94873000       2.89348000       2.18908000      -0.75499029      -1.11293793       0.19212885
Cr      10.16887000       1.66278000       0.08006000       0.13724731      -0.05179403      -0.33623596
Cr       0.14873000       4.45360000       0.23284000       0.81589884       0.07078880      -0.68085406
Cr       6.82743000       4.28010000       4.64157000      -1.55928126       1.00737683      -2.43617004
Cr       6.86429000       1.17072000       4.50828000      -2.05274856       2.17238014      -1.86748864
O        1.47617000       1.41955000       1.19371000       0.37347331       0.32806378       0.96793570
O       10.54926000       4.53981000       3.40049000      -0.38183140      -1.10382851       1.92638191
O       10.26019000       1.44839000       3.64398000       1.11774183       0.02876404       0.81605027
O        1.73419000       4.60195000       1.19589000      -1.37645735      -0.03853695      -0.21230979
O        6.54865000       4.27621000       0.91254000       1.47010810      -0.47931997       1.26212565
O        5.24033000       1.54060000       3.31638000       0.86825972      -0.79370120       0.96220443
O        5.22759000       4.12121000       3.26921000       0.51274731       1.12911846       0.67511919
O        6.38737000       1.37925000       1.07374000       1.92816996      -0.02437733       0.63409038
O        9.54609000       0.01320000       1.44505000      -0.46254615       0.66385314      -2.64386376
O        2.47766000       0.07986000       3.63382000      -0.15326252       0.56766390       0.34896628
O        4.45266000       2.82240000       1.02116000      -1.66272193      -0.52546891      -0.00471169
O        7.39315000       2.78762000       3.40694000       0.97136967       0.38177011       0.61274446
O        2.47503000       3.01835000       3.63776000      -0.22158000      -0.53310172       2.48594976
O        9.43171000       3.15010000       1.17173000       0.07396789      -0.65739207      -1.52488979
O        7.64371000       5.71278000       3.53792000      -0.45129272      -0.20770980       0.26415066
O        4.14071000       5.71689000       0.72398000       0.13721306      -1.08733901       1.30339251
Zn       2.66583000       2.91398000       1.82335000      -0.38050219       0.07253761      -1.71247188
Zn       9.21982000       3.01443000       3.03874000       1.44547126       0.36590145       0.69825122
Zn       7.69380000       0.01489000       1.62647000      -1.11263894      -0.19754861      -0.69681022
Zn       4.27604000       5.79359000       2.80488000      -0.21131549      -0.06710727       0.10714759
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.22978992 magmom=12.0000276 free_energy=-166.23518183 stress="-0.04020772762108701 -0.005034997449889141 0.0015399264026010183 -0.005034997449889141 -0.026117817072568286 -0.003659074420317493 0.0015399264026010183 -0.003659074420317493 -0.03605292332324614" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.03431000       0.12840000       2.52111000      -0.83315863      -0.18500838      -0.27626123
Cr       5.92209000       2.90576000       2.23240000       0.05859123       0.42679727      -1.09930330
Cr      10.12688000       1.59134000       0.06701000      -0.51970368       0.45476002       0.44080623
Cr       0.20228000       4.44385000       0.23608000      -2.84982787      -2.11889881      -3.05779038
Cr       6.87393000       4.22188000       4.51955000      -0.79364299       2.24890663       1.72636045
Cr       6.73315000       1.17812000       4.52643000       2.07180031       1.11239661       1.37376824
O        1.45501000       1.44892000       1.27183000       0.09741815      -0.13455260       0.66418603
O       10.55479000       4.50508000       3.51873000      -0.17121526       0.17586910      -0.27911813
O       10.17560000       1.40350000       3.73350000       1.67570445      -0.46008777      -0.34466765
O        1.63972000       4.66289000       1.04694000       2.82738053      -0.31086408       2.96493844
O        6.61358000       4.26282000       0.95837000      -0.59356277      -0.72066678       0.02913742
O        5.47040000       1.46415000       3.29148000      -2.25826425       0.18294753       0.04716152
O        5.41669000       4.39323000       3.26026000      -0.98519058      -1.68559909      -0.25388358
O        6.48092000       1.44571000       1.08598000      -0.19820182      -0.11072554      -0.83109337
O        9.56293000       0.02699000       1.17015000      -0.48673366       0.78140191       1.44623354
O        2.42142000       0.07819000       3.73813000       1.22642626       0.37389547      -2.54798370
O        4.33967000       2.73139000       1.12736000       0.79208152       0.48381047      -1.20954361
O        7.43140000       2.87363000       3.41595000       0.40308793      -1.37220417      -0.20782467
O        2.45553000       2.90505000       3.78087000       1.24504947       0.51591985      -1.43809122
O        9.49936000       3.07936000       1.02141000      -1.15635628       0.14751844       2.11113256
O        7.49739000       5.66859000       3.52057000       1.48766609       0.52140597      -0.50528450
O        4.12576000       5.66231000       0.68635000       0.08936964      -0.36662510       2.19661107
Zn       2.63636000       2.88203000       1.79844000      -1.40101172       0.57226494       0.25678018
Zn       9.25514000       3.06372000       3.19183000       2.05912355       0.13323778      -0.66389637
Zn       7.72019000       0.01917000       1.59576000      -1.01208464      -0.26187674      -0.38366483
Zn       4.27848000       0.04303000       2.78570000      -0.77474499      -0.40402293      -0.15870913
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.80184222 magmom=11.9999862 free_energy=-166.80252548 stress="-0.01598921570033186 -0.007272149480113049 -0.008691730842412752 -0.007272149480113049 -0.013125291479724481 -0.011560270546671556 -0.008691730842412752 -0.011560270546671556 -0.02279334334048972" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.01786000       0.11115000       2.49203000       1.25709636      -1.92458657      -1.97278200
Cr       5.90062000       2.93363000       2.19203000       0.92812887      -2.25981754       0.02251598
Cr      10.07908000       1.54396000       0.03204000       2.99467977       1.02526234       1.25394923
Cr       0.14561000       4.31444000       0.12443000       1.07617761       1.03967297       1.66338558
Cr       6.84759000       4.29255000       4.46143000      -0.14767281      -0.13924078       1.07505356
Cr       6.71487000       1.20241000       4.61772000       0.65995065       0.45455515       0.43401663
O        1.37779000       1.44920000       1.44785000      -0.18154414       0.25205775      -1.44564933
O       10.59266000       4.54010000       3.64804000      -0.63563392      -0.41173231      -0.56808213
O       10.40710000       1.29715000       3.74707000      -2.46742148       1.48697795      -0.58275951
O        1.77743000       4.60962000       1.26078000      -2.32846932      -0.20965163      -0.72869583
O        6.64686000       4.11848000       1.03178000       0.08984587       1.19326818      -1.01849871
O        5.38447000       1.50119000       3.39393000      -0.69751517       0.62664677      -0.83841197
O        5.44832000       4.32202000       3.27552000      -1.30137002       0.09689886       0.68184320
O        6.49642000       1.51963000       0.88784000       0.62468201      -0.58880274       1.14233974
O        9.52820000       0.08928000       1.11047000       0.31413390      -1.18891820       1.50299903
O        2.54461000       0.12839000       3.42654000      -1.71379462      -0.24236147       2.37178962
O        4.35367000       2.74496000       0.99264000      -0.61578183       1.22043422       0.51856037
O        7.49259000       2.73134000       3.39894000       0.09806012       0.74157576      -0.17019064
O        2.60985000       2.86879000       3.79232000       0.03085268      -0.17424933      -0.20811403
O        9.42805000       3.05682000       1.17677000       0.56243399       0.08057621      -0.53672921
O        7.56557000       5.74533000       3.58080000       0.62578243      -0.94576362      -0.77189185
O        4.21215000       5.64806000       0.97239000       0.89924078       0.45956286      -2.58637283
Zn       2.54154000       2.88067000       1.77267000       0.48614441       0.87953530       0.01632596
Zn       9.39850000       3.11978000       3.32124000      -0.36695543      -0.83038854      -0.46618480
Zn       7.67200000       0.00948000       1.53340000      -1.13798764      -0.15444555       0.01409856
Zn       4.24929000       0.11371000       2.76364000       0.94693692      -0.48706605       1.19748538
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.69688524 magmom=11.9999075 free_energy=-165.69713399 stress="-0.016159777033241302 -0.011719952704480258 -0.026193007503158793 -0.011719952704480258 -0.0416578526134489 -0.002972263974006929 -0.026193007503158793 -0.002972263974006929 -0.003286330434263194" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.91788000       5.84555000       2.38307000      -1.23445577       1.39901127       1.17527767
Cr       5.92677000       2.89416000       2.13894000       1.00291306      -0.32217480       1.42545691
Cr      10.14922000       1.55597000       0.03650000      -1.21704444      -1.19496471       0.25955933
Cr       0.12402000       4.17213000       0.08454000      -0.32424782       2.25606376       0.98092835
Cr       6.80823000       4.36698000       4.47663000       1.18654536      -2.30387381      -2.84509816
Cr       5.00239000       1.23103000       0.02840000       0.68191399       3.79873636      -4.56409085
O        1.25672000       1.48075000       1.37126000       1.94922828      -0.24177364       0.03883720
O       10.63339000       4.58617000       3.73441000      -0.98946319       0.54630064      -0.37299742
O       10.35404000       1.47322000       3.70816000       1.33594582      -1.27639491       0.39173368
O        1.44808000       4.51886000       1.33701000       1.80099657      -0.36826134      -0.89875778
O        6.65372000       4.14312000       0.91855000      -0.30527974       0.37899508       0.33216108
O        5.21111000       1.65558000       3.42996000       1.00729928      -0.97238712      -0.18839003
O        5.26433000       4.18112000       3.35049000       0.58681332       1.55344911       0.07653611
O        6.54298000       1.51853000       0.89229000       0.51052333       0.20306735       1.38102515
O        9.55264000       5.80951000       1.31250000      -1.24162047       0.18865638      -1.67944167
O        2.43420000       0.12751000       3.46291000       1.61633411      -0.20501784       1.20460005
O        4.36344000       2.90947000       0.94556000      -1.08740060      -0.27077637       1.12393087
O        7.49904000       2.70521000       3.35100000      -0.18768008       1.26292495       0.37413546
O        2.78463000       2.86249000       3.73852000      -1.23780513       0.08669465       0.43353493
O        9.45157000       3.05235000       1.27809000       0.38472972      -0.75968217      -1.48434924
O        7.71122000       5.80378000       3.57293000      -1.43832340      -1.22316074      -0.15715593
O        4.46115000       5.71088000       0.88932000      -2.51385530      -0.54210592       2.51543898
Zn       2.45121000       2.92353000       1.74989000       1.33059866      -0.04308259      -0.00362501
Zn       9.53514000       3.13005000       3.42841000      -2.44374616      -0.61817842      -0.88244474
Zn       7.56340000       5.83170000       1.46833000       0.78569526      -0.42359433       0.51300504
Zn       4.25280000       0.15060000       2.79783000       0.04138534      -0.90847084       0.85018999
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.38428456 magmom=12.0000153 free_energy=-165.4033686 stress="-0.02546292390013135 -0.004668762034653203 -0.030368739356404422 -0.004668762034653203 -0.046161527099971525 -0.010357961441051132 -0.030368739356404422 -0.010357961441051132 -0.014790998459437764" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93215000       5.79974000       2.35157000      -0.33679503       2.09382136       1.21944748
Cr       5.98200000       2.84863000       2.17735000      -2.10439786       2.09712642      -0.00894004
Cr       0.03124000       1.59505000       0.05599000       1.06613512      -3.92261552       0.61080305
Cr       0.05970000       4.06045000       0.09497000      -0.73837221       4.88993684      -0.49546687
Cr       6.79549000       4.36567000       4.39808000      -1.90371391       1.69035165       2.53276133
Cr       6.85321000       1.40263000       4.51562000      -0.92062644      -1.01129685       1.27933830
O        1.45349000       1.46262000       1.20983000       0.20518930      -1.37215033       0.86304217
O       10.58220000       4.66566000       3.77665000      -0.98209868      -0.90007155      -0.70948284
O       10.50811000       1.46832000       3.73229000      -1.36623213      -0.25196933      -1.42539140
O        1.35564000       4.40871000       1.21907000       2.27681194       0.78379745       0.67904546
O        6.60597000       4.21807000       0.79150000       0.18633179      -1.08670803       1.01922598
O        5.30953000       1.64162000       3.45876000      -0.11327538      -0.06554049      -0.32315153
O        5.23388000       4.28701000       3.40141000       0.75551684      -0.15497658      -0.58200952
O        6.61257000       1.56983000       1.14085000      -0.08566610      -0.47232666      -1.49474634
O        9.46644000       5.71496000       1.27286000       0.42137332       0.79573434      -0.16863618
O        2.46961000       0.06274000       3.75249000       0.75486502      -0.44053953      -1.71739453
O        4.29071000       2.99173000       1.08941000       1.13707695      -0.94650797      -0.59359343
O        7.44398000       2.93725000       3.37885000       2.30159192      -0.87257720      -0.35561048
O        2.73315000       2.88810000       3.71255000      -0.49009516      -0.09422556      -0.39602941
O        9.47496000       2.92259000       1.15477000      -1.36148204      -0.61955518       1.33878996
O        7.55516000       5.76114000       3.53043000       0.33573079       0.79424420      -1.08831947
O        4.38208000       5.72041000       0.93507000      -0.03126995       1.08265985      -0.31262796
Zn       2.43289000       2.96760000       1.72792000       1.84119749      -0.34744396       0.05302394
Zn       9.54964000       3.10438000       3.49665000      -1.69326324      -0.38636999      -0.45934930
Zn       7.48049000       5.77743000       1.42972000       1.20764145      -0.41535735       0.52601289
Zn       4.27801000       0.13683000       2.89489000      -0.36217381      -0.86744004       0.00925874
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.42611731 magmom=11.9998433 free_energy=-165.4330201 stress="-0.032228303858420654 -0.0057142548774857275 -0.03548732970002405 -0.0057142548774857275 0.00015149385957136544 0.0054423328844020544 -0.03548732970002405 0.0054423328844020544 0.0001773624869511016" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.91504000       0.02140000       2.38945000       0.94118926      -0.80205169       0.12267592
Cr       5.95260000       2.92139000       2.23254000       0.81934416       0.44248030      -1.47871991
Cr       0.10269000       1.56730000       0.11629000      -0.13364815      -2.51832411       0.58685523
Cr      10.12453000       4.09518000       0.07899000       1.16375591       3.04400703       1.69158703
Cr       6.69840000       4.47073000       4.42751000       1.71830748       1.34705586       4.48673472
Cr       6.91737000       1.52427000       4.38730000       0.75334137      -2.32934472       3.46058060
O        1.68502000       1.20827000       1.18307000      -0.22472600       1.44258725       0.12073373
O       10.44548000       4.60602000       3.70190000      -0.23821965      -0.20906285      -0.65516137
O       10.59319000       1.33657000       3.56864000      -1.21309889       1.06225542      -0.09172678
O        1.53940000       4.49544000       1.17847000      -0.63481874      -0.62525889       0.64196717
O        6.52992000       4.10148000       0.84747000       0.66460739       1.29603275       0.33702176
O        5.44161000       1.59087000       3.44860000      -2.23419779       0.81432030      -0.55396394
O        5.35758000       4.36611000       3.34167000      -1.82748104      -1.25754978      -1.52758270
O        6.56953000       1.57916000       1.10351000      -0.00096662      -0.61909705      -0.92230338
O        9.49803000       5.77158000       1.21146000       0.19804637       0.09898318      -0.08859914
O        2.58421000       5.74992000       3.73800000      -1.90900982       0.30612237      -0.84748737
O        4.44631000       2.89471000       1.14991000      -1.74785493       0.22029185      -1.61941119
O        7.65080000       3.03021000       3.37176000      -2.64687040      -0.22267727      -0.39284476
O        2.58311000       2.89029000       3.61122000       0.19674090      -0.45411469       1.00904481
O        9.27420000       2.66913000       1.24135000       1.42299662       0.95392204      -1.35244358
O        7.37042000       0.02937000       3.41386000       1.83162222       0.37626482      -0.40371140
O        4.30180000       0.05627000       0.87794000       0.92708355      -0.86560679      -0.29185175
Zn       2.51430000       2.98191000       1.71027000       0.59322768      -0.79857737      -0.69546497
Zn       9.46803000       3.05168000       3.53309000       0.74915373      -1.29234765      -0.56312457
Zn       7.45893000       5.69659000       1.41566000       0.77693623       0.35715300       0.01756267
Zn       4.28665000       0.07912000       2.99852000       0.05453915       0.23253670      -0.99036682
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.9206672 magmom=11.9996647 free_energy=-165.92070211 stress="-0.03723944018744229 0.0002785343601987979 -0.01566390562325699 0.0002785343601987979 -0.047752250299219944 -0.007926092020778038 -0.01566390562325699 -0.007926092020778038 -0.018897163313294555" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92233000       0.04147000       2.40752000      -0.50756972      -1.34712639      -0.01543062
Cr       5.94215000       2.98726000       2.22412000      -1.14977381      -2.24936117      -1.42942705
Cr       0.16073000       1.45129000       0.25083000      -0.77140160      -0.43223446      -3.29121209
Cr      10.11435000       4.21310000       0.11395000       0.56843186       0.24219631      -1.54532924
Cr       6.66371000       4.65866000       4.61377000       2.12734624      -4.38708621      -2.95834378
Cr       6.98415000       1.52704000       4.42717000      -2.89343532       0.19986254      -1.70193962
O        1.74547000       1.24365000       1.09335000      -0.01407432       0.34579993       0.44590104
O       10.43186000       4.52053000       3.63151000      -0.79163630       0.15817575       0.36070025
O       10.53875000       1.39516000       3.43033000       0.20211978       0.04239125       1.11964999
O        1.44332000       4.53652000       1.19896000       1.18242385      -1.45497609       0.48097784
O        6.52573000       4.17270000       0.92615000      -0.37576888       0.11667174      -1.51348411
O        5.26329000       1.67915000       3.35013000       0.43860042      -0.63473208      -0.09165770
O        5.28376000       4.27043000       3.22704000      -0.10300143       1.63714655       1.83784984
O        6.54560000       1.47855000       0.84054000       2.53074517       0.61039745       2.08741504
O        9.57829000       5.82621000       1.20182000      -1.95203566      -0.68253589       0.26129373
O        2.38137000       5.66104000       3.50694000       2.34344073       0.95535081       1.25477542
O        4.41744000       2.87425000       0.96573000      -0.63632129       1.36722466       0.26490811
O        7.46278000       3.00090000       3.30683000       1.25911278       0.61256365       0.68245746
O        2.44426000       2.89757000       3.71422000       0.66049260       0.25146094       0.04099307
O        9.37614000       2.62416000       1.10232000      -0.20622225       1.92690322       0.64356787
O        7.47458000       0.12585000       3.35856000       0.05968356      -0.87019293       0.29438984
O        4.37446000       0.16049000       0.76880000      -1.80350444       1.19256372       2.80506754
Zn       2.62918000       2.95173000       1.67246000      -0.76020406       0.10922001       0.43090228
Zn       9.40688000       2.93381000       3.53636000      -0.30599108      -0.20526214      -0.69731019
Zn       7.48976000       5.64513000       1.40589000       1.72036844       1.75961395       0.47507818
Zn       4.28379000       0.03467000       3.05470000      -0.82182525       0.73596486      -0.24179309
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.54032735 magmom=12.0000544 free_energy=-165.54961129 stress="-0.03521070817512706 -0.016369735832809876 -0.013888359155365352 -0.016369735832809876 0.0008870032189649587 0.018723270113017495 -0.013888359155365352 0.018723270113017495 0.007779358191967946" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.03359000       0.01562000       2.39157000       0.55665639      -1.71270276       1.15887304
Cr       5.88152000       2.94074000       2.14943000      -0.18600234       0.57469620      -0.35811017
Cr       0.16886000       1.35323000       0.27085000      -2.18874501       3.88688728      -3.40666213
Cr      10.16847000       4.29170000       0.07789000      -0.32464274      -1.59874217      -1.27331380
Cr       4.95651000       4.67940000       0.00027000      -1.66449574       0.75690850      -1.86613038
Cr       6.92089000       1.49254000       4.42298000      -0.63749744       0.01549126       0.13195174
O        1.74554000       1.39185000       1.05230000      -0.34040282      -1.91787251       1.07862867
O       10.40310000       4.50699000       3.65161000      -0.21677236       0.14406522      -0.05326199
O       10.57067000       1.38716000       3.47163000       0.32659308      -0.52756046       0.39731919
O        1.40098000       4.36505000       1.27481000       0.78986845       1.25911561       0.56508955
O        6.47744000       4.25832000       0.77284000       1.53879009      -0.29818201       1.65357498
O        5.16821000       1.69133000       3.23789000       1.09917679      -0.44499779       0.45659229
O        5.26015000       4.34929000       3.40050000       0.80370670      -0.42113101      -0.72541234
O        6.78635000       1.55052000       0.81883000      -1.47957481       1.22123661       0.28456546
O        9.40324000       5.76665000       1.24286000       2.45750779       0.36810038      -0.07407420
O        2.45275000       5.73983000       3.50896000      -0.48656909       0.50486501       1.02549639
O        4.33658000       3.10360000       0.80765000       0.57987616      -1.45789503       1.89084197
O        7.36292000       3.02860000       3.35799000       1.06018470      -0.15008329      -0.03557130
O        2.43929000       2.92234000       3.78535000       1.19561173      -0.41605053      -1.51547642
O        9.51052000       2.83424000       1.02675000      -0.96632627      -1.32526773       1.50770937
O        7.58425000       0.06200000       3.45230000      -0.42471007       0.47359735      -0.18550457
O        4.23112000       0.31191000       0.97781000       0.78178300      -1.38258860      -1.13810137
Zn       2.69931000       2.92590000       1.66089000      -1.11988715       0.43824162       1.17283591
Zn       9.34347000       2.81485000       3.50850000      -0.00811767       0.75992984      -0.27851347
Zn       7.58859000       5.67780000       1.41822000      -1.28155251       0.78770453       0.40172953
Zn       4.25905000       0.03439000       3.08122000       0.13554115       0.46223452      -0.81507594
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.75518279 magmom=11.9997969 free_energy=-165.76303909 stress="-0.04788136534640913 -0.0016688012765190391 -0.01788705640061728 -0.0016688012765190391 -0.024800300481328807 0.004258463930520488 -0.01788705640061728 0.004258463930520488 -0.018695385696642915" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96389000       5.79793000       2.36399000       4.25011479      -0.64014287       3.11708781
Cr       5.83199000       2.91778000       2.05913000       4.48527914       1.11832944       2.50282754
Cr       0.09146000       1.42095000       0.17534000       0.08434186       2.72646712       0.52417455
Cr       1.84179000       4.26365000       4.62718000      -0.43434601      -1.25467251       0.95789903
Cr       6.71746000       4.72162000       4.57299000       1.15016608      -3.02288790       0.29314164
Cr       6.78345000       1.45313000       4.42799000       0.45339598       4.24624661       1.10115752
O        1.62147000       1.24359000       1.20648000       0.37841234       0.50952072       0.12181466
O       10.42173000       4.53055000       3.71978000      -0.26700713      -0.92237186      -0.02201408
O       10.66170000       1.25720000       3.59341000      -2.60380492       1.55972271      -0.26338853
O        1.42987000       4.40760000       1.35170000       0.57269135      -0.30902954      -0.57401476
O        6.56756000       4.30198000       0.87166000      -0.89534063       0.86620084       0.60813005
O        5.33227000       1.61891000       3.22774000      -0.96568727      -0.42512635       0.11574918
O        5.40757000       4.37091000       3.48193000      -1.59787722      -0.15247868      -1.39417843
O        6.74092000       1.85746000       0.88989000      -0.24945468      -2.18012409      -0.27690536
O        9.55730000       5.75250000       1.29654000      -2.40776152       0.42095140      -1.84057457
O        2.50391000       0.02449000       3.75717000       0.46126328      -1.44530534      -2.01761817
O        4.43058000       3.13481000       0.96786000      -2.39978424      -0.82755022      -0.74523411
O        7.43627000       3.02134000       3.38522000      -0.56736248       0.01093747      -0.56174947
O        2.61293000       2.91570000       3.65278000      -0.07520856       0.06370062       0.82211476
O        9.53846000       2.83747000       1.12420000      -0.04181464      -0.59060144      -0.27225283
O        7.57832000       0.04648000       3.57350000       0.94856900       0.17181305      -1.57240736
O        4.23666000       0.17179000       0.97572000       0.36028917      -0.61680374       0.07309676
Zn       2.70268000       2.91499000       1.71100000      -1.47704283      -0.33084761      -0.02422007
Zn       9.28044000       2.72358000       3.46107000       1.39373991       0.43396164      -0.24167510
Zn       7.64221000       5.77192000       1.45224000      -0.48036721       0.70885117       0.12185620
Zn       4.24696000       0.06154000       3.06275000      -0.07540355      -0.11876064      -0.55281688
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.03548798 magmom=12.0000817 free_energy=-166.03673539 stress="-0.03378000660312719 0.016062484488851184 -0.0019688179936272854 0.016062484488851184 -0.025778686116002023 -0.007691100550354505 -0.0019688179936272854 -0.007691100550354505 -0.012710418006119491" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.05460000       5.70068000       2.44331000      -0.48296138       1.59806430      -0.16683589
Cr       5.98665000       2.99612000       2.08150000      -0.84240265       0.72442165       0.45154408
Cr      10.18209000       1.63835000       0.12207000       1.00537430      -5.79205959       0.05921626
Cr       1.90433000       4.14019000       4.55885000      -0.20590941       3.71554635       3.06799219
Cr       6.77566000       4.64797000       4.47385000       0.70196174      -1.72404868       0.76562722
Cr       6.67605000       1.54498000       4.50086000       1.52773959      -0.56526105       0.61608328
O        1.52687000       1.20278000       1.36916000       0.56362044       1.42818111      -0.65907098
O       10.47971000       4.40640000       3.78660000      -0.87888145      -0.61954754      -0.96033699
O       10.42590000       1.33430000       3.71275000       1.64272050      -1.70080795      -0.36961446
O        1.50198000       4.44607000       1.28984000       0.09911341      -1.11562959      -0.17486971
O        6.51585000       4.46922000       1.10833000      -0.42007760      -0.71408958      -1.71357310
O        5.41955000       1.50425000       3.28022000      -1.33541485       1.02661899      -0.64492164
O        5.35286000       4.34846000       3.29849000      -0.30894291      -0.09844597       0.58086565
O        6.56902000       1.78945000       0.86194000       0.61329601      -1.27790223       0.15059834
O        9.54238000       5.82083000       1.14585000       0.30895657      -0.27957784       0.72694064
O        2.50015000       5.77474000       3.71380000      -0.19825784       0.17944909      -1.29141735
O        4.29826000       2.93559000       1.06602000       1.36002035       0.29766158      -1.30704013
O        7.37747000       2.95408000       3.36308000       1.54261401       1.07411897       0.44865423
O        2.79579000       2.90291000       3.66391000      -0.25199078      -0.83946214       0.73981564
O        9.52596000       2.72677000       1.23206000      -0.60732377       2.28052345       0.74531097
O        7.65685000       0.17938000       3.48274000      -0.58133600       0.04133609       0.85720102
O        4.32080000       0.00186000       0.92475000      -0.74944612       1.17581201       0.01669236
Zn       2.61511000       2.88534000       1.77045000      -1.64403004      -0.46643270      -0.51294226
Zn       9.27520000       2.65236000       3.39617000      -0.77962944       1.63837035      -0.58363779
Zn       7.65204000       0.06903000       1.49537000       0.13380207       0.79354305      -0.10587105
Zn       4.24602000       0.07651000       3.00699000      -0.21261475      -0.78038209      -0.73641050
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.51340081 magmom=11.9999114 free_energy=-165.52492149 stress="-0.03468337987746526 0.012116712962835915 -0.022884422100537496 0.012116712962835915 -0.015876303642041012 -0.010961543747424531 -0.022884422100537496 -0.010961543747424531 -0.016372302653437896" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.96900000       5.67081000       2.50314000      -3.03727140       1.00916699      -2.79871794
Cr       6.09000000       3.08072000       2.13535000      -2.83967042      -2.10196447      -1.31459273
Cr      10.15423000       1.67619000       0.13620000       1.09502268      -4.16827130       1.31055636
Cr       0.15441000       4.09835000       0.00342000      -1.00874550       3.32692578       0.35523665
Cr       6.86534000       4.54696000       4.38705000      -1.79402251       2.06603786       0.83141781
Cr       6.65621000       1.55638000       4.61045000       0.53830416      -2.50880719      -1.84229918
O        1.46423000       1.36991000       1.33900000      -0.12769212      -1.37470373       0.16782737
O       10.49408000       4.21311000       3.71951000       0.12442024       0.26607237      -0.66530982
O       10.51172000       1.20371000       3.77692000      -1.11166950       0.63114636      -1.25555931
O        1.49773000       4.36920000       1.19254000       0.91435491       0.79470665       1.20504824
O        6.37066000       4.47199000       1.03600000       2.20996991       0.12623366       0.16963204
O        5.34857000       1.63497000       3.24273000       0.66343620       0.08405727       0.34061115
O        5.31750000       4.30092000       3.32302000       0.25501695       0.36811120       0.91986855
O        6.54063000       1.56368000       0.82389000       0.41475041       1.93128999       0.81659253
O        9.56398000       0.02679000       1.11114000       0.34052282      -0.67455000       0.85877547
O        2.46883000       5.65638000       3.47762000       1.75156211      -0.26195075       1.93520364
O        4.33534000       2.90302000       0.96281000      -0.56947250       2.25066035       1.74307975
O        7.47843000       3.04125000       3.40848000       0.17229116      -0.26471737      -0.41367763
O        2.89815000       2.77718000       3.78018000      -1.07060867       0.08993442      -0.06322920
O        9.44512000       2.90407000       1.28929000      -0.16140711      -0.03789059      -0.87436077
O        7.58665000       0.16726000       3.54337000      -0.13434784      -0.90635410      -0.98081548
O        4.28644000       0.10194000       0.84878000      -0.88348054      -0.21443220       0.52573772
Zn       2.47910000       2.83946000       1.80091000       1.27388887       0.35944503      -0.02826400
Zn       9.26782000       2.65548000       3.31840000       1.96054078      -0.09599473      -0.11885216
Zn       7.66227000       0.21941000       1.52720000       0.22941840      -0.80922587      -0.07145018
Zn       4.24097000       0.05953000       2.92468000       0.79488852       0.11507437      -0.75245888
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.07442914 magmom=12.0000367 free_energy=-166.07565227 stress="-0.0396514233232781 -0.004930285386423734 -0.025485526470615697 -0.004930285386423734 -0.028366404951850364 0.010266746372685556 -0.025485526470615697 0.010266746372685556 -0.030420367840384356" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.07825000       5.67538000       2.43991000       0.62306482      -0.17816711       2.28077355
Cr       6.03069000       3.07264000       2.12592000      -0.88232498       0.94703484      -0.06931599
Cr      10.17393000       1.61171000       0.24032000      -1.29620032      -3.05950140      -1.28396234
Cr       0.10792000       4.12614000       0.12738000       0.18606131       4.02460472      -1.46075309
Cr       6.86060000       4.56169000       4.37678000      -0.54840633      -0.68091445       2.45657296
Cr       6.65505000       1.45580000       4.62170000       1.45632993       2.19814421      -0.22072050
O        1.35116000       1.27961000       1.26159000       3.07507694       0.01324297       1.25265402
O       10.62143000       4.15510000       3.56076000      -0.60621561       0.70717395      -0.52032717
O       10.62691000       1.17052000       3.68662000      -1.33397374       0.30650409      -0.42750575
O        1.50560000       4.43773000       1.22843000       1.31127559      -1.09448046      -0.41628617
O        6.53282000       4.41801000       0.91572000       0.63611731       0.52734319       1.31863837
O        5.43973000       1.77062000       3.33108000      -1.38720138      -1.34347176      -0.69610101
O        5.34576000       4.31280000       3.51475000      -1.19846775       0.33716119      -1.67242683
O        6.52639000       1.71676000       0.91554000       0.40120967      -0.66879457      -0.52745505
O        9.60933000       5.79835000       1.28793000      -2.41883742      -0.38190860      -0.75967177
O        2.56728000       5.53575000       3.52123000      -0.76982765       0.49390977       0.44767683
O        4.37627000       3.11948000       1.08268000      -0.58384661      -1.03601764      -0.14380513
O        7.54267000       3.11595000       3.37604000       0.00840712      -1.08004086      -0.42876762
O        2.75148000       2.70314000       3.78714000      -0.41401581       0.81917338      -0.13013802
O        9.33271000       2.96851000       1.16428000       0.05350490      -1.36767957       0.34141945
O        7.49554000       0.05955000       3.46767000       0.72355246       1.66856829      -0.42657397
O        4.12828000       0.14754000       0.81004000       0.09414790      -0.78275318       1.22115874
Zn       2.41772000       2.81179000       1.83017000       1.48860435       0.48292668       0.00702436
Zn       9.34858000       2.66956000       3.24009000       0.93051139       0.21365774       0.23547681
Zn       7.68450000       0.31054000       1.54763000      -0.19275214      -1.13388152      -0.59400393
Zn       4.27833000       0.04395000       2.82007000       0.64420605       0.06816608       0.21641925
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.99224551 magmom=12.0000049 free_energy=-165.99291732 stress="0.009047438847760773 0.019670442653359682 -0.020358556670058734 0.019670442653359682 -0.010691654482791465 -0.0009174715639440693 -0.020358556670058734 -0.0009174715639440693 -0.0074402550475663526" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.04918000       5.65030000       2.44561000       1.73420438       1.72608392       0.44237448
Cr       5.91015000       3.10201000       2.12192000       1.97207643       0.66046254       2.03180344
Cr      10.16162000       1.49916000       0.28781000       0.96746647      -2.75093033      -1.14839101
Cr       0.07090000       4.20833000       0.15133000       0.20591329       0.36714824      -0.05201014
Cr       6.82695000       4.56737000       4.48392000       0.06192600      -0.52811183      -0.07583072
Cr       6.71348000       1.44814000       4.59413000      -0.51288981       1.63842923       0.50412122
O        1.59976000       1.20475000       1.30093000      -1.53207073      -0.07925212      -0.86386305
O       10.69281000       4.26315000       3.43362000      -2.24584753      -1.33836617       1.54521424
O       10.54209000       1.24878000       3.59027000       0.26545752      -1.58850295       0.59056637
O        1.63107000       4.38619000       1.20109000      -1.04988867       0.13584213      -0.43603456
O        6.71470000       4.44832000       0.97861000      -1.89377317       0.13291616       0.12919804
O        5.38127000       1.66735000       3.36472000      -0.97931124       0.24903775      -1.07285666
O        5.28194000       4.38743000       3.48008000       0.59778794      -0.56676549      -0.61626568
O        6.52705000       1.81715000       0.90885000       0.02047815      -1.31729872      -0.32152153
O        9.40940000       5.64028000       1.35009000       2.36622727       0.03534129      -0.94850651
O        2.52767000       5.55992000       3.68279000      -0.29348279       1.72876041      -0.67109537
O        4.34441000       3.16081000       1.17613000      -1.14114806      -0.61942398      -1.69758232
O        7.47811000       3.07175000       3.30580000       0.66672860      -0.25914022       1.24848171
O        2.49007000       2.77125000       3.78761000       0.84165227       0.28552195       0.72041911
O        9.18214000       2.71837000       1.14938000       1.13579897       0.76290833      -0.02722303
O        7.48270000       0.18034000       3.45783000       0.12733569      -1.11737321       1.12893985
O        4.03427000       0.07087000       0.90927000       1.81804145       0.93853464      -1.61285478
Zn       2.43311000       2.80548000       1.86057000       1.24711301       0.20039596      -0.17366377
Zn       9.50030000       2.69833000       3.16024000      -1.79225538       1.20915963      -0.08114192
Zn       7.69055000       0.34845000       1.52651000      -2.08769926      -0.21134268      -0.24290220
Zn       4.34985000       0.03346000       2.72870000      -0.49984080       0.30596550       1.70062478
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.41213298 magmom=11.9999896 free_energy=-165.41237803 stress="-0.022048297772789473 0.032029318580604774 0.001076227175964544 0.032029318580604774 -0.056829423153445136 -0.02143113559655807 0.001076227175964544 -0.02143113559655807 -0.04691775874401775" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.09414000       5.67356000       2.46928000      -0.32985674      -0.32969382       0.02754994
Cr       5.84572000       3.18497000       2.19586000       1.60864331      -4.47432466      -0.30110769
Cr      10.20090000       1.26166000       0.27581000       0.09757526       2.88874678      -0.72315992
Cr       0.05963000       4.28308000       0.14878000      -0.92395618      -2.71905143      -1.35566245
Cr       6.80745000       4.53781000       4.65099000       0.40219249      -0.33995763      -2.03644773
Cr       6.75790000       1.52163000       4.53621000      -1.16973243       1.99476523      -1.55035984
O        1.62924000       1.17131000       1.18663000      -0.40707638      -0.04962646       1.00092787
O       10.43670000       4.31408000       3.61510000       0.64406870       1.12926121       0.10410969
O       10.48868000       1.08144000       3.62860000      -1.09746654       1.11322365      -0.01412456
O        1.56537000       4.36543000       1.10562000       1.01854699       0.08738922       1.87381268
O        6.52660000       4.50101000       1.07410000       0.40608343      -0.18612099      -0.37277725
O        5.22046000       1.63521000       3.29889000       0.60015188       0.79277091      -0.04599738
O        5.34075000       4.36278000       3.29826000      -1.38960611       1.74104330       2.35716731
O        6.48905000       1.71406000       0.85814000       0.46573339       1.25343582       1.53814307
O        9.51206000       5.54326000       1.27340000      -1.43554156       1.55784684       1.14805077
O        2.37845000       0.02007000       3.71224000       2.34946930      -2.57059556      -1.76044613
O        4.22912000       3.03786000       1.02453000       0.56158072       0.19317280       0.46433967
O        7.39961000       3.00788000       3.44795000       0.61897152       0.78727420      -0.46400898
O        2.34455000       2.85101000       3.88368000       1.00116635      -0.96930989      -1.57501023
O        9.23750000       2.46376000       1.16757000       0.11840489       1.29442749       0.66075049
O        7.50480000       0.16741000       3.71052000       1.53342037      -0.93515226      -3.50911308
O        4.28514000       0.12583000       0.74743000      -2.36638271      -0.96924444       3.02965819
Zn       2.51392000       2.80823000       1.89133000      -0.10452670      -0.08141725      -0.01937229
Zn       9.60362000       2.78206000       3.06364000      -1.56554413      -0.99990174       0.22909567
Zn       7.60461000       0.36442000       1.47428000       0.42525605      -0.98300740       0.76138925
Zn       4.40401000       0.03567000       2.70479000      -1.06157519       0.77404607       0.53259290
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.28916254 magmom=12.0000491 free_energy=-165.29755589 stress="0.0020368229367686954 0.009514267585797494 -0.018179853058557377 0.009514267585797494 -0.012467304859327032 0.01122845480108007 -0.018179853058557377 0.01122845480108007 -0.03342601410152845" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93626000       5.71097000       2.45569000      -0.83230898      -0.11255499       0.90965334
Cr       5.85263000       3.09372000       2.25763000      -0.07384077       1.19274004      -0.21658708
Cr       0.09489000       1.12330000       0.24665000      -1.33709712       4.12755619      -2.24272924
Cr      10.18240000       4.24681000       0.08120000      -0.32105880      -2.93508837       0.11597488
Cr       5.03518000       4.49815000       0.04745000      -0.65105892       2.79458357      -3.50626584
Cr       6.75709000       1.62554000       4.43206000       0.10571151      -3.54511673       1.44326085
O        1.58917000       1.18002000       1.20723000       0.46310988      -0.10259737       0.77262954
O       10.28705000       4.47976000       3.89229000       0.86262504      -0.96723054      -1.16418859
O       10.33887000       1.05447000       3.68344000       0.92364817       0.89456458      -0.05084992
O        1.50974000       4.35527000       1.29160000      -0.54695068      -0.31838657       0.34844081
O        6.41648000       4.50692000       1.15400000       1.19503335       0.00873281       0.24894202
O        5.22202000       1.79134000       3.25009000      -0.53396092      -1.88163893       1.58533430
O        5.28866000       4.48013000       3.47074000       0.22523889      -1.16806433      -0.01196199
O        6.42258000       1.82323000       1.00814000       0.76951208      -0.51997115      -0.70518723
O        9.42439000       5.66866000       1.38235000       1.21863240      -0.82369355      -0.74499434
O        2.58292000       5.78739000       3.42680000      -1.08840748      -0.86429355       1.95903712
O        4.23866000       2.96582000       0.94184000      -0.04897822       0.79797902       1.46587565
O        7.39040000       3.06122000       3.46843000       1.37536921       0.33931555      -0.89836133
O        2.37093000       2.76322000       3.77727000       0.22177316       0.21266970       0.57680275
O        9.38396000       2.44795000       1.20338000       0.07183813       1.08513505      -1.20487307
O        7.63480000       5.80207000       3.51752000      -1.17890730       1.29599764       0.50806977
O        4.27064000       0.17514000       0.88326000      -0.09671882       0.45917167      -1.37630709
Zn       2.59244000       2.80467000       1.92180000      -0.23938751      -0.04549064      -0.95657144
Zn       9.63960000       2.83830000       2.98705000      -0.38811621       0.18725249       1.71881158
Zn       7.53082000       0.32788000       1.45017000       0.16392166      -0.64967985       0.50224600
Zn       4.40151000       0.08034000       2.72423000      -0.25962176       0.53810826       0.92379855
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.97216996 magmom=11.9999318 free_energy=-165.98364596 stress="-0.00620418387770298 -0.001684922876138376 -0.01964523989513953 -0.001684922876138376 -0.013387499687325359 0.0022437962852091572 -0.01964523989513953 0.0022437962852091572 -0.017906846216289518" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.04093000       5.76872000       2.45922000       0.50851173       0.21081403       0.89854549
Cr       5.87854000       3.02912000       2.29512000       0.43129149       2.05361098      -0.75906802
Cr       0.08414000       1.14475000       0.14984000      -0.18022140       1.42356717      -0.57837321
Cr      10.13601000       4.09686000       0.00463000       1.31874445      -0.53114014       1.97666620
Cr       6.77827000       4.61532000       4.58174000       0.75442602      -1.08049621       0.15923075
Cr       6.77389000       1.54426000       4.37476000       0.77602414       1.13723576       2.11934656
O        1.63428000       1.19504000       1.37267000      -0.46337554      -0.39581084      -0.44158320
O       10.37913000       4.49931000       3.97427000      -1.28646344      -0.19716260      -1.44656109
O       10.36880000       1.21392000       3.69850000       0.31689667      -0.44465002      -0.12232513
O        1.28943000       4.29404000       1.52140000       0.35094502      -0.99017979      -1.19814726
O        6.45851000       4.48249000       1.21205000      -0.90116664      -0.06724568      -0.13968946
O        5.18715000       1.72552000       3.47067000      -0.09305567       0.19925684      -0.34073575
O        5.26743000       4.42055000       3.69989000      -1.10575948      -0.72180584      -1.94218074
O        6.47379000       1.86161000       1.05900000       0.44560098      -1.68964417      -0.80908469
O        9.45509000       5.69272000       1.41137000      -0.23670910       0.16975393      -1.14503318
O        2.58932000       5.45496000       3.44059000      -0.72763835       1.06915917       1.64526127
O        4.34673000       3.03395000       1.08302000      -0.05139167       0.17973376      -0.15873754
O        7.53775000       3.17323000       3.30935000       0.15918177      -1.33528074       1.03404372
O        2.43249000       2.70091000       3.80785000       1.22945094       0.10307354      -1.04468016
O        9.56861000       2.67153000       1.01837000      -0.96073998       0.04147340       1.86856148
O        7.47793000       0.02104000       3.49094000       0.59930649       1.50174479      -0.22788283
O        4.22350000       0.21714000       0.81323000       0.32900736       0.40249548       1.24187119
Zn       2.64514000       2.79696000       1.90812000      -0.42898671       0.38102120      -0.86279500
Zn       9.64987000       2.88716000       2.98771000      -1.01701245      -0.01184157       0.21395240
Zn       7.47957000       0.25730000       1.44956000       0.86529310      -0.39185597       0.07430283
Zn       4.38547000       0.14900000       2.78552000      -0.63215973      -1.01582647      -0.01490462
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.67544453 magmom=11.9998545 free_energy=-165.68395109 stress="-0.010865517711341704 -0.015352166790274513 -0.015743015409503097 -0.015352166790274513 -0.03118479679540709 0.006191511130056805 -0.015743015409503097 0.006191511130056805 -0.022971750837072258" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.02126000       5.82433000       2.48801000      -0.94544785      -2.20901260      -0.16404532
Cr       5.95116000       3.06294000       2.30810000      -0.09952158      -0.47114417      -1.07857545
Cr       0.06780000       1.19337000       0.05677000       0.88867686       0.58244791       2.20469227
Cr      10.14666000       3.97827000       0.02032000      -0.17951653       1.20912748       1.07135506
Cr       6.77721000       4.68912000       4.46693000      -0.32076255      -1.90173198       1.04090994
Cr       6.81336000       1.55355000       4.44607000      -0.25643131       3.29909287       2.39351891
O        1.58687000       1.17157000       1.42600000       0.55372318       0.50489743      -1.41122317
O       10.36264000       4.44076000       3.83521000      -0.03557306       0.23015730       0.55909955
O       10.47775000       1.30433000       3.67811000      -1.19050290      -0.50821005      -0.55942776
O        1.12421000       4.20342000       1.53407000       2.03830276       0.19078515      -0.30878620
O        6.31828000       4.44720000       1.15490000       1.51125771       0.44335774       0.08331594
O        5.15836000       1.69672000       3.64745000       0.70655229       0.64108739      -1.43866761
O        5.18412000       4.24493000       3.62703000       0.71577829       0.90007073      -0.41343150
O        6.53877000       1.67978000       0.94454000      -0.54373917       1.10750024       0.77885265
O        9.45607000       5.74234000       1.26716000      -0.46630109      -0.11647427       0.35988966
O        2.43497000       5.41167000       3.70245000       1.66295720       2.34363843      -1.48234139
O        4.45036000       3.13220000       1.20431000      -1.64712022      -0.65967110      -1.54648099
O        7.62576000       3.08988000       3.32786000      -1.05807813       0.00530436       0.73549121
O        2.64608000       2.65918000       3.76858000      -0.31933599       0.58534652       0.16094024
O        9.53050000       2.71438000       1.11106000      -0.94491371      -1.85570331      -0.36816202
O        7.42643000       0.24572000       3.44891000       1.04970068      -1.92015232      -1.05930854
O        4.29506000       0.23218000       0.85762000      -0.35416729      -0.42459847       1.09953062
Zn       2.67122000       2.80675000       1.84520000      -0.62119591       0.38764824      -0.79566290
Zn       9.61200000       2.92981000       3.01089000      -0.89209445      -0.52517747       0.15272948
Zn       7.47760000       0.16745000       1.45018000       1.42072213      -0.77214628      -0.15780698
Zn       4.34914000       0.16400000       2.85032000      -0.67296936      -1.06643979       0.14359429
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.36187352 magmom=12.0000963 free_energy=-166.36328853 stress="-0.007993436537355821 0.004325976755633358 -0.020494014800693315 0.004325976755633358 -0.00697198025797082 -0.01941823792464617 -0.020494014800693315 -0.01941823792464617 -0.01060018242652914" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99936000       5.77033000       2.49381000       0.33115761       0.00706596      -0.93747804
Cr       6.02056000       3.08286000       2.28521000      -2.11782799      -0.73922089      -1.99439936
Cr       0.05471000       1.27844000       0.06847000       0.72694633      -0.60837262       1.31399237
Cr      10.16447000       3.91846000       0.11118000       0.23429671       2.06794013      -0.46010743
Cr       6.76770000       4.65110000       4.44264000       0.12933637       1.39811526       0.53274732
Cr       6.81985000       1.71352000       4.61986000      -1.28219045      -3.60749074      -0.55946928
O        1.56482000       1.20391000       1.27617000      -0.51735928      -0.26786172       0.03375634
O       10.41528000       4.43831000       3.81081000      -0.01813929      -0.44837080      -0.12303633
O       10.45171000       1.30132000       3.61008000      -0.14297115      -0.29456526      -0.21816719
O        1.28554000       4.24582000       1.40696000       0.51285846       0.00798777       0.47668430
O        6.37618000       4.46010000       1.02188000       1.17798315      -0.74051772       0.72286142
O        5.31632000       1.79152000       3.54324000      -0.43269401      -0.83721416      -1.30490780
O        5.23101000       4.28505000       3.44881000       0.19151180       1.42050434       0.74016951
O        6.47468000       1.70934000       0.96761000       2.15040007      -0.14908642       1.60807039
O        9.43135000       5.76579000       1.16947000       0.99589559      -1.42385570       0.93231477
O        2.53922000       5.75754000       3.68894000      -0.74624477      -1.23765174      -0.87344940
O        4.38396000       3.09833000       1.07815000       0.25603257       0.48065229       0.31694967
O        7.49774000       3.03521000       3.47509000       1.48345518       1.23443051      -0.77252720
O        2.77666000       2.70656000       3.74635000      -1.81572735       0.69492776       0.74232862
O        9.27301000       2.40756000       1.19207000       0.92014522       2.38565330      -1.01631840
O        7.53688000       0.17524000       3.37633000      -0.83837790      -0.55652312       1.85287858
O        4.33558000       0.15497000       0.99836000      -0.25098438       0.91058374      -1.16064044
Zn       2.65793000       2.83343000       1.74384000      -0.92335161      -0.23853162       0.10204482
Zn       9.52414000       2.94446000       3.04222000      -0.75927843      -0.54361866       0.14278634
Zn       7.53714000       0.05028000       1.43578000       0.09003704       0.81002409      -0.09338738
Zn       4.28465000       0.12045000       2.92529000       0.64509050       0.27499602      -0.00369619
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.71199804 magmom=11.9999076 free_energy=-165.7136165 stress="-0.03941820705039713 0.005992423160691274 -0.000968657044330777 0.005992423160691274 -0.04971365771785453 -0.014984819206768944 -0.000968657044330777 -0.014984819206768944 -0.03051781100487271" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00850000       5.70570000       2.45415000       1.02662566       0.29528482       1.21039033
Cr       6.01826000       3.08050000       2.19707000      -0.01833447       1.01425969       0.80929639
Cr       0.06659000       1.41554000       0.15462000      -1.21739415      -4.45987843      -1.94889731
Cr      10.18156000       3.88728000       0.21008000      -0.78486379       4.89804763      -0.26188575
Cr       6.76376000       4.69181000       4.48044000       0.45499040      -2.29398886       1.55069074
Cr       5.00368000       1.67286000       0.06317000       1.73773014      -2.18564146      -2.53694099
O        1.48969000       1.22836000       1.14825000       1.50191785       0.21308811       1.19373425
O       10.55972000       4.38463000       3.79892000      -1.22936144      -0.16552513      -1.41274981
O       10.42662000       1.25858000       3.51104000       0.03483864       0.28484259       0.08234877
O        1.45641000       4.33318000       1.26279000       0.44121601      -0.03589878       0.65078020
O        6.55396000       4.33953000       0.93405000       0.07575191       0.43814945       0.71902001
O        5.47324000       1.72436000       3.30562000      -1.41045881      -0.45830297       1.24067289
O        5.36849000       4.52585000       3.40083000      -0.90660615      -1.57230021      -0.61947447
O        6.63033000       1.74178000       1.17817000       0.01819749      -1.46108165      -1.91131375
O        9.58199000       5.55952000       1.23053000      -1.83603376       0.81267927      -0.04055083
O        2.45138000       0.03472000       3.50845000       0.01804518      -0.12645871       0.63192430
O        4.36011000       3.12385000       1.01475000      -0.38842836       0.58341867       1.47371268
O        7.52138000       3.16355000       3.47969000       0.06129137      -0.56836635      -0.52880325
O        2.62516000       2.83294000       3.77784000       0.43954749      -1.30820475      -1.34250662
O        9.14955000       2.54529000       1.08213000       1.02560452       1.09732304       0.31867582
O        7.51865000       0.06465000       3.65003000       2.10899149       2.94227516      -2.40915557
O        4.35135000       0.16404000       0.87699000      -1.35309713       0.95833310       2.16985259
Zn       2.59233000       2.84277000       1.65383000      -0.13987237      -0.41278163       0.59769045
Zn       9.41061000       2.92458000       3.08297000      -0.16320787      -0.41870736       0.51402454
Zn       7.61310000       5.82236000       1.41677000       0.36723355       0.78696175       0.55310834
Zn       4.24975000       0.09334000       2.99624000       0.13567660       1.14247302      -0.70364394
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.98295739 magmom=11.9999984 free_energy=-165.98732618 stress="-0.025528938126420077 -0.01015810953593463 -0.02008455627940218 -0.01015810953593463 -0.00883001152078726 0.005812508189858615 -0.02008455627940218 0.005812508189858615 0.010200277308902297" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.04339000       5.67392000       2.45908000      -0.37278792       1.15203782      -0.10543757
Cr       6.01916000       3.06066000       2.13983000       0.40104893      -0.43834399       1.80798856
Cr      10.20963000       1.48194000       0.13510000      -0.68948112      -2.54756535      -1.97970227
Cr      10.15787000       3.96870000       0.26591000       0.86666071       3.76545501      -2.49281188
Cr       6.79374000       4.69367000       4.57763000       0.68915743      -0.40522232       0.19848050
Cr       5.02166000       1.53823000       0.00873000       0.83797738       2.06446285      -1.51762288
O        1.54533000       1.28326000       1.17567000      -0.57343600      -0.91023221       0.06127355
O       10.60654000       4.29384000       3.58041000      -0.52473290       0.16802144      -0.14974800
O       10.43048000       1.28768000       3.48003000      -0.16944416      -0.14979409       0.40420353
O        1.55221000       4.39211000       1.12596000      -0.10298708       0.25776777      -0.08343078
O        6.64992000       4.27934000       0.93467000      -0.42397739       0.57391945      -0.50954833
O        5.44577000       1.61503000       3.36156000      -0.17933235       0.74389515       0.60702356
O        5.44074000       4.47688000       3.34126000      -0.69924646      -0.49695993      -0.27268563
O        6.75331000       1.59964000       1.09241000      -1.55728439       0.85440073      -0.12167282
O        9.52155000       5.48519000       1.28298000       0.19645018       1.15097286      -0.54528562
O        2.37077000       0.07358000       3.49739000       1.57861106      -0.60898528       1.69179135
O        4.36418000       3.20120000       1.16618000       0.13374856      -1.03177309      -1.16216929
O        7.48552000       3.22525000       3.38086000       0.09596916      -0.64928859       0.94387979
O        2.54261000       2.75592000       3.61155000       0.11271574       0.46055834       1.31100658
O        9.18891000       2.87993000       1.13780000       0.13976686      -2.17246980       0.31905145
O        7.71928000       0.30916000       3.67084000      -0.72789206      -1.07701264      -0.08665372
O        4.21643000       0.22360000       1.00096000       0.46982228      -1.02704956      -0.18165486
Zn       2.51516000       2.82430000       1.60962000       0.80160641       0.03543586       0.73432291
Zn       9.31442000       2.87268000       3.14359000       0.47230298      -0.48787747       0.58212695
Zn       7.69902000       5.80278000       1.42434000      -0.87427898       0.75052523       0.72885675
Zn       4.22677000       0.12507000       3.02917000       0.09904314       0.02512180      -0.18158186
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.20086895 magmom=11.9998859 free_energy=-166.20094671 stress="-0.0451701043633154 -0.0005256058970449309 -0.027938248148727453 -0.0005256058970449309 -0.014724295688586795 -0.00047370693726702523 -0.027938248148727453 -0.00047370693726702523 -0.0037162553570573237" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.05994000       5.71277000       2.46015000       0.63104821       1.51076168      -1.64516577
Cr       6.03363000       2.98762000       2.15834000      -0.73084200       0.66454606       1.31858701
Cr       1.77109000       1.51215000       4.64557000      -0.48741553      -2.69690830       2.53398267
Cr      10.16656000       4.15816000       0.16725000      -0.47351310       0.76118016      -0.01685490
Cr       5.08245000       4.66534000       0.01096000      -1.63217026      -0.89495408      -0.45819875
Cr       6.85587000       1.46247000       4.54820000      -1.38967911       2.92991839       0.56617670
O        1.40522000       1.21727000       1.20293000       0.88251444       0.79261901       0.88696318
O       10.63315000       4.27149000       3.37791000      -0.55666334      -0.62773424       1.41168809
O       10.46660000       1.28089000       3.60501000      -1.16478273      -0.53365070       0.05794851
O        1.56471000       4.49894000       0.94775000       1.20448662      -0.97958175       1.58514814
O        6.63320000       4.34447000       0.86929000       0.87295405       0.08789364       0.71999522
O        5.37627000       1.66452000       3.58700000      -1.13391195       0.02224653      -1.62744668
O        5.47174000       4.34441000       3.31850000      -0.59480419       1.50530330       0.15842606
O        6.56490000       1.63689000       0.96279000       1.44236658      -0.06235892       2.11254633
O        9.55019000       5.66137000       1.24115000      -0.22497525       0.32560079      -0.11317984
O        2.48838000       5.84383000       3.74394000      -1.15820408      -1.04877687      -2.02597917
O        4.46160000       3.11890000       1.10362000      -1.56058255      -0.60406566      -0.21321609
O        7.38619000       3.14027000       3.48041000       2.23829493      -0.83397472       0.08792005
O        2.49111000       2.69099000       3.65642000       1.22427289       2.15506956      -0.96939210
O        9.35025000       2.87826000       1.25731000       0.74942688       0.22713955      -2.01343657
O        7.80358000       0.34080000       3.62964000      -0.43442270      -2.35786619      -1.50426972
O        4.20494000       0.17283000       1.03490000       1.11353390      -0.98798240      -0.79901930
Zn       2.46428000       2.80081000       1.60254000       0.71431059       0.31996080      -0.21564528
Zn       9.24185000       2.78485000       3.23791000       0.63850455       0.08014994      -0.14797220
Zn       7.73279000       5.83283000       1.47093000      -1.38874588       0.80630251       0.55691051
Zn       4.21590000       0.17175000       3.05389000       1.21899905      -0.56083808      -0.24651610
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.05739027 magmom=11.9998972 free_energy=-166.05813973 stress="-0.024210660152206864 -0.008717498625729542 -0.005684035693550922 -0.008717498625729542 -0.030832962270622596 0.010089852223613225 -0.005684035693550922 0.010089852223613225 -0.01082379297317481" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94204000       5.81024000       2.38180000      -1.03762525      -2.56556541      -0.46653162
Cr       5.99264000       2.97025000       2.26857000      -1.31610235       1.73668119      -0.02709522
Cr       1.74073000       1.51677000       4.57715000       1.55234082       0.16126509       0.72548549
Cr      10.16101000       4.30299000       0.05795000       1.53950041      -1.84675675       1.35875503
Cr       5.05300000       4.58417000       0.05049000       1.35811333      -2.71330286      -2.15886566
Cr       6.88067000       1.43993000       4.45614000      -0.98927005      -1.08509809       1.40223154
O        1.35539000       1.31279000       1.30615000       1.26911179       0.37373223      -0.78277036
O       10.60604000       4.25109000       3.46443000      -1.42364255       0.59701884      -0.74761173
O       10.30162000       1.16802000       3.78074000       0.29761760      -0.14855827      -0.80795795
O        1.67335000       4.46300000       1.00375000      -0.80957812       0.98744129       0.77336938
O        6.68919000       4.40130000       0.92062000      -0.59701937      -1.11887340       0.58080515
O        5.21085000       1.76553000       3.57556000       0.85517622      -0.35514513      -0.38315796
O        5.46097000       4.45738000       3.36801000      -0.07311357      -0.41646874      -0.47452778
O        6.50163000       1.67132000       1.13255000       0.94382019      -1.09833472      -0.33052049
O        9.60372000       0.04982000       1.14912000      -1.17859302      -1.12098189       0.39320786
O        2.42112000       5.66717000       3.63510000       1.39454368       2.44761534      -1.88042653
O        4.40599000       2.94803000       0.97699000      -0.14286219       0.28141054       1.63207498
O        7.49725000       2.90876000       3.60981000      -0.93940589       2.15042748      -2.56826776
O        2.62978000       2.86550000       3.59542000      -0.88818449      -1.08762082       0.68499886
O        9.64143000       2.87695000       1.08176000      -1.51390263       0.80761450       0.71084587
O        7.69238000       0.02370000       3.43194000      -0.91054306       1.34701658       2.09414695
O        4.40507000       0.05151000       0.88580000      -1.58386565       1.45636281       2.36019648
Zn       2.44139000       2.79746000       1.59290000       1.18784429       1.15347889       0.09708239
Zn       9.22969000       2.68780000       3.33167000       3.09491410       0.85051851      -1.08316950
Zn       7.68971000       0.06299000       1.54759000      -0.12302762       0.16493504      -0.78342054
Zn       4.26472000       0.18647000       3.07554000       0.03375337      -0.95881224      -0.31887687
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.27670053 magmom=11.9999779 free_energy=-166.2770088 stress="-0.02444474928141456 -0.003494553857117424 -0.012790488909872878 -0.003494553857117424 -0.028326642288250773 0.010967622602822592 -0.012790488909872878 0.010967622602822592 -0.005660458898390138" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94504000       5.80003000       2.28653000      -2.11561857      -0.14255695       0.50536787
Cr       5.87728000       3.03015000       2.35424000      -0.03985982      -0.30065398      -2.78123570
Cr       1.78479000       1.54169000       4.53898000      -0.36957028      -0.87253995       0.89319544
Cr       0.04687000       4.32301000       0.00016000      -0.25544411       0.42258452      -0.03382877
Cr       6.82564000       4.44312000       4.65785000       0.19105363      -0.52934844       2.33161141
Cr       6.85590000       1.36268000       4.45518000      -0.77573006       1.18424238       2.66040567
O        1.43347000       1.38374000       1.24894000      -0.56752875      -0.63803442      -0.66345653
O       10.46773000       4.34908000       3.56978000       0.06527041       0.07947867      -0.94039146
O       10.21971000       1.05497000       3.80437000       1.57718439       0.52589168      -0.89200678
O        1.58574000       4.56649000       1.16877000       0.35587537      -0.86964699      -1.19654458
O        6.59565000       4.25848000       1.06329000       0.12723244       0.36947617      -0.43177568
O        5.19208000       1.79458000       3.46648000       0.52993029      -1.20419856       1.76258248
O        5.45394000       4.47616000       3.40068000      -1.60183135      -0.36908669       0.02432475
O        6.56758000       1.59200000       1.25640000      -1.13386250       1.03839517      -1.49355709
O        9.50677000       0.04388000       1.11147000       0.72280993      -0.61276242       0.21458346
O        2.51463000       0.00462000       3.25859000      -0.67271731       0.05148748       2.85577150
O        4.38663000       2.89571000       1.08285000      -0.46982867       0.35042650      -0.26790105
O        7.42871000       2.96017000       3.39081000       1.88426078      -0.23130631       1.12246283
O        2.61842000       2.86899000       3.64906000      -0.19559671       0.11742004      -0.67118053
O        9.65929000       2.99547000       1.02631000      -1.12866118      -0.55040384       0.72278300
O        7.45219000       5.73949000       3.58312000       1.79238367       2.03416644      -1.34017159
O        4.40769000       0.04668000       1.01488000      -0.25328071      -0.75363409      -0.58430035
Zn       2.48410000       2.85846000       1.58924000       1.18105295       1.01980464       0.31372175
Zn       9.35649000       2.64076000       3.36924000       0.01207213       1.70855791      -0.66559511
Zn       7.63431000       0.13946000       1.59177000       0.31793751      -1.52151870      -0.37030559
Zn       4.32894000       0.15801000       3.07911000       0.82246650      -0.30624027      -1.07455936
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.49884126 magmom=12.0001456 free_energy=-166.50327809 stress="-0.04878927812650804 0.012886114971326388 -0.0347475164393561 0.012886114971326388 -0.022282807461123582 -0.009131721896362851 -0.0347475164393561 -0.009131721896362851 -0.013128761952285255" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.86536000       5.78530000       2.25621000       0.91295713       0.23033749       0.51017802
Cr       5.77818000       3.06190000       2.31185000       2.58963107      -1.90008851       2.13017701
Cr       1.80262000       1.52861000       4.54003000      -0.11004880       0.78221606       1.19664337
Cr       1.80623000       4.33539000       4.60500000      -0.99851994      -0.43095308       1.48609193
Cr       5.08957000       4.31876000       0.01677000      -0.87450496       2.02249139      -1.93091235
Cr       6.78238000       1.32661000       4.62854000       0.65116186       0.44904729      -0.40585973
O        1.38704000       1.29737000       1.05281000       1.40427848       0.49132160       1.62776096
O       10.45043000       4.45411000       3.56532000      -0.18683906      -0.62843879      -1.08810079
O       10.45592000       1.08867000       3.66622000      -1.91559927       1.07459713      -0.44766707
O        1.50921000       4.51674000       1.07322000       0.94363657      -0.77281450      -0.09158225
O        6.50771000       4.19326000       1.11163000       1.47075372       1.76324978      -0.20048483
O        5.34074000       1.66603000       3.62186000      -1.04742525       0.44792663      -0.87494624
O        5.22676000       4.31556000       3.49814000       0.29013474       0.02755481       0.44380206
O        6.42888000       1.67133000       1.08214000       1.16573610      -0.55061407       0.67651395
O        9.52049000       5.74935000       1.13513000      -1.53847893       0.80160051      -0.33960810
O        2.47906000       0.21556000       3.32953000       0.74998497      -1.91414351       0.41576944
O        4.33552000       2.93660000       1.14854000      -0.12127639      -0.42014224      -0.85371128
O        7.54264000       3.01690000       3.34059000      -0.61017345      -0.42024050       1.33030533
O        2.54230000       2.88069000       3.60708000       0.03589885       0.30412619      -0.76288784
O        9.47130000       3.00917000       1.08157000       0.44377262      -0.38740130      -1.07047835
O        7.49776000       0.02439000       3.65039000       0.63939681      -0.51019781      -1.06616568
O        4.35589000       5.82716000       1.00543000      -0.39098179      -0.95993617       0.43113028
Zn       2.57120000       2.96699000       1.60393000      -2.00369170      -0.42287493       0.23653480
Zn       9.49774000       2.68244000       3.36512000      -0.76197875       1.40088082      -0.94711948
Zn       7.59198000       0.15243000       1.60639000       0.25336664      -0.46206339      -0.02523469
Zn       4.41816000       0.11315000       3.03275000      -0.99119129      -0.01544090      -0.38014846
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.27796773 magmom=11.9996318 free_energy=-166.28773403 stress="-0.008990409492311573 0.020342904126091715 -0.024602586268121885 0.020342904126091715 -0.02861829098910791 -0.002296144315327161 -0.024602586268121885 -0.002296144315327161 -0.008562689126714288" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.98620000       5.77407000       2.27823000       1.19882016       1.23433966      -0.60784838
Cr       5.82579000       3.03741000       2.34959000       1.97270292      -0.55772568       0.67980180
Cr       1.82709000       1.56946000       4.62857000       0.06860599      -1.24417767       0.10939182
Cr      11.88689000       4.29977000       4.62210000       0.91133287       0.79847880       0.39367814
Cr       6.85495000       4.29434000       4.59073000       0.74880596       2.01249353      -0.55408737
Cr       4.95780000       1.28479000       0.15459000       1.13750860       0.07828154      -2.70874925
O        1.48909000       1.34808000       1.02984000       0.24236642      -0.19913042       0.63967315
O       10.50225000       4.46590000       3.43113000      -1.15988950      -0.33196616      -0.36705649
O       10.49304000       1.30136000       3.46058000       0.23086304      -1.63517091      -0.19128892
O        1.49964000       4.36320000       0.88785000      -0.53722129       1.82541425       1.28873462
O        6.59810000       4.39117000       1.13827000      -1.68603575      -1.03442964      -0.05606834
O        5.39220000       1.60598000       3.62915000      -0.82252646      -0.18092770      -1.28370721
O        5.07403000       4.13690000       3.66388000       1.07362029       1.44357918      -0.50825106
O        6.47726000       1.67128000       0.97214000       1.02301104      -0.10416717       1.39035428
O        9.39260000       5.73685000       1.12991000       1.01931096       0.65861444      -0.31738830
O        2.46478000       0.09898000       3.49598000      -0.09344140      -0.97071953      -0.69655555
O        4.36091000       2.92825000       1.09817000       0.11142741      -0.35386679       0.84048427
O        7.55497000       2.97434000       3.52996000       0.05010853      -0.42627990      -0.68351533
O        2.46508000       2.94674000       3.48060000       0.01623030      -0.20277969       1.33701160
O        9.35784000       2.89748000       0.93498000      -0.03801746      -0.01564860       0.07790077
O        7.62440000       0.07252000       3.59288000      -1.07263567      -0.77014130       0.89888723
O        4.27645000       5.72677000       0.99478000      -0.23554533      -0.08279202       0.77715571
Zn       2.56394000       3.04436000       1.62613000      -0.52819049      -0.99611518      -0.53607840
Zn       9.57918000       2.80802000       3.30955000      -2.58390794       1.45788830      -0.87050883
Zn       7.55781000       0.13049000       1.61794000       0.00667113       0.24396510       0.35115109
Zn       4.47130000       0.05729000       2.96577000      -1.05397431      -0.64701642       0.59687897
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.71654612 magmom=11.999982 free_energy=-165.72192541 stress="-0.0034423091426999813 0.0050037097507995305 0.002943686275764685 0.0050037097507995305 -0.06069409086212026 -0.005256210545498431 0.002943686275764685 -0.005256210545498431 -0.03572885505058544" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00769000       5.81462000       2.24758000       0.99637056       0.91435034       0.45102186
Cr       5.99717000       3.00037000       2.43472000      -1.35094948      -1.73322965      -2.96175517
Cr       0.13177000       1.58782000       0.06395000      -1.56057729      -2.96293444      -1.80650663
Cr      10.07669000       4.25403000       0.00695000      -0.55070199       1.59854768      -0.71313921
Cr       6.88281000       4.39938000       4.46985000      -1.32336394      -2.11493996       4.00922610
Cr       4.96930000       1.20718000       0.18990000       0.58823283       4.03269213       0.00961559
O        1.58250000       1.42566000       1.07696000       0.24901564      -0.38705108      -0.17293679
O       10.46823000       4.48761000       3.31504000      -0.41416907       0.33731902       1.04179231
O       10.53328000       1.30074000       3.29285000      -0.54402801       1.16386550       1.28354709
O        1.38410000       4.54098000       0.95178000       1.66402838      -0.83069346       0.84704531
O        6.40494000       4.37529000       1.21252000       1.25842925       0.24432516       0.41386323
O        5.34461000       1.57216000       3.40973000       0.66164371      -0.77030174       1.52265418
O        5.20215000       4.13502000       3.66032000       0.51861015       0.79665166       0.17594974
O        6.65148000       1.67293000       1.14590000      -1.24175542      -0.33444678      -0.76238665
O        9.44027000       0.02122000       1.06723000      -0.56197849      -0.17694525       0.49432130
O        2.42831000       5.64085000       3.49413000       0.23633430       1.56386648      -0.57509953
O        4.51303000       2.86134000       1.17740000      -2.04184952       0.25766019       0.09768155
O        7.52270000       2.86140000       3.57181000       1.54275603       0.07529723      -0.50081519
O        2.39095000       2.92385000       3.58916000       1.45270624       0.14117419      -1.01592925
O        9.19677000       2.79444000       0.83937000       0.14013566       1.02181070       0.90320084
O        7.52317000       5.82386000       3.72093000       1.39512417       0.27692546      -2.33518077
O        4.17964000       5.69439000       1.05718000       0.12099595       0.36033739      -0.87698387
Zn       2.51058000       3.07204000       1.62586000       0.98743476      -0.11809563      -0.08197579
Zn       9.52844000       2.98419000       3.20589000      -1.91466117      -2.42920503      -0.48330780
Zn       7.52899000       0.10795000       1.64535000       1.07702606      -0.53576070       0.01619600
Zn       4.46342000       5.81411000       2.93063000      -1.38480933      -0.39121939       1.01990154
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.45563253 magmom=11.9998251 free_energy=-166.45645877 stress="-0.011509093810639132 0.00646648946532924 -0.01861044572296383 0.00646648946532924 -0.011782042663045705 -0.008226809540772448 -0.01861044572296383 -0.008226809540772448 -0.018245512979339063" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90131000       0.08235000       2.22980000       0.13887493       0.02053971       1.91036181
Cr       6.12209000       2.87141000       2.39800000      -3.07819819      -0.03109312      -0.44920932
Cr       0.13776000       1.48395000       0.08101000      -2.40452684       0.72196554      -2.40017713
Cr      11.80254000       4.24695000       4.65468000       0.49041194       0.54445245      -1.17613171
Cr       6.86505000       4.42145000       4.56083000       1.32108837      -0.16629228       1.24659832
Cr       5.01565000       1.30497000       0.18544000      -0.04215378       0.49187424      -1.36505531
O        1.64409000       1.48689000       1.03396000      -0.02638574      -0.91254077       0.16777197
O       10.38702000       4.62096000       3.45108000      -0.47030927      -0.26126949       0.50898850
O       10.53810000       1.42769000       3.33974000       0.13158174       0.41688984       0.46391251
O        1.47806000       4.61107000       1.15881000      -0.64631920      -1.01185474      -1.50068183
O        6.34948000       4.35089000       1.28176000       1.63018476       0.24754410       0.21496331
O        5.44398000       1.43818000       3.50092000       0.09633869       0.87886827      -0.09708313
O        5.42069000       4.25829000       3.61971000      -1.47776421      -1.39329576      -0.80195075
O        6.56435000       1.61385000       1.19791000       0.55918844      -1.12686649      -1.44781466
O        9.45976000       0.10497000       1.06465000      -0.47886502      -1.00840698       0.30219190
O        2.41742000       5.64165000       3.38354000       1.22540459       1.24255516       1.10459714
O        4.39946000       2.78236000       1.26372000       0.14244686       0.70514666      -0.24465118
O        7.64305000       2.80681000       3.53749000      -1.63717610       0.44178609       1.08615891
O        2.50344000       2.90529000       3.62277000      -0.38799474       0.41153253       0.78290170
O        9.10312000       2.81192000       0.94483000       2.08338813       0.49520283      -0.11515210
O        7.62938000       5.79931000       3.57278000      -0.09694015      -0.51159388       1.78849899
O        4.12811000       5.74699000       0.92999000       0.93610888       0.56672631       0.75263016
Zn       2.50250000       3.08952000       1.61505000       0.71998871      -0.04179297       0.51914950
Zn       9.37984000       3.05959000       3.06311000       1.51389380      -0.83176858      -0.85235167
Zn       7.54296000       0.06406000       1.67539000       0.78975911      -0.52171324      -0.46687823
Zn       4.38247000       5.70151000       2.94500000      -1.03202571       0.63340457       0.06841231
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.55007012 magmom=11.9997372 free_energy=-166.56137525 stress="-0.029556676364653645 0.006530248915238696 -0.019936341140748222 0.006530248915238696 -0.008843275901083478 0.00017592775124833482 -0.019936341140748222 0.00017592775124833482 -0.027079174715666905" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93862000       0.22716000       2.28208000      -0.47338562      -2.09497649      -0.52835765
Cr       6.10476000       2.73174000       2.33629000      -1.62971793       1.75732792       0.43063104
Cr       0.02789000       1.42763000       0.00261000      -0.05729787       1.92386793       0.44213542
Cr      11.80201000       4.24110000       4.59469000       1.12203032       1.56394318       0.53904820
Cr       5.11957000       4.42699000       0.09070000       0.07213197       0.61219886      -1.15081359
Cr       5.04152000       1.45484000       0.09914000       0.51199600      -2.24942497      -0.46283710
O        1.61614000       1.41114000       1.00471000      -0.00307041       0.01900815       0.59162933
O       10.33229000       4.69330000       3.71575000      -0.20308267      -0.38793310      -1.49356154
O       10.56379000       1.59518000       3.43776000      -0.68957475      -0.53310369      -0.46548553
O        1.38648000       4.55200000       1.12627000       0.10237790       0.40524691       0.87194296
O        6.52436000       4.32009000       1.26629000       0.12918648      -1.05641279      -0.33760167
O        5.53893000       1.42381000       3.60591000      -2.25969040      -0.45467259      -2.21319617
O        5.46049000       4.16410000       3.52204000      -0.59505517       0.29680216       0.13825291
O        6.53894000       1.41194000       1.05912000       1.70803297       0.75708736       1.08379441
O        9.44095000       5.82734000       1.16279000       0.97388393       0.85238443      -0.17614591
O        2.49911000       0.08065000       3.45795000      -0.91294897      -0.54807183       0.11003947
O        4.37067000       2.77634000       1.25752000       0.72752124       0.84179562       0.11872069
O        7.50622000       2.87060000       3.65968000       1.68640197       0.44438720      -0.82633038
O        2.58633000       3.01027000       3.71021000      -0.23718145      -0.47794636      -0.86054475
O        9.40594000       2.90523000       1.01321000      -0.41855900      -0.83310175      -0.12016293
O        7.77117000       5.74617000       3.69896000      -0.92669893       0.38017236       0.17038906
O        4.25724000       5.82713000       0.90184000      -0.56935263      -0.80189404       2.02471406
Zn       2.52995000       3.09961000       1.63194000      -0.56990833      -0.31484445       0.20905275
Zn       9.28308000       3.08252000       2.87866000       0.67383337       0.21601752       1.21983470
Zn       7.60060000       5.83809000       1.68778000       0.47095872      -0.45127222       0.74830613
Zn       4.26151000       5.61289000       2.96625000       1.36716928       0.13341470      -0.06345391
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.09025383 magmom=11.9999076 free_energy=-166.10491622 stress="-0.019010637307135023 0.006267829832010491 0.004872640037714374 0.006267829832010491 -0.018446267937203446 0.01069276155174814 0.004872640037714374 0.01069276155174814 -0.040764720307420434" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93896000       0.26868000       2.30255000      -0.70759318      -1.76807412       0.12600392
Cr       6.00355000       2.70503000       2.31482000       0.88215053       0.80067452       1.41240560
Cr      11.86067000       1.46402000       4.62030000       1.14957425       1.90749400       0.79826584
Cr      11.84593000       4.29176000       4.57657000       1.19072728       1.26333949       0.31128356
Cr       5.14941000       4.48641000       0.17308000      -0.84465360      -2.17493773      -0.73573724
Cr       5.06981000       1.45168000       0.00990000       0.33411916      -1.30460163       0.50383646
O        1.57049000       1.39310000       1.09101000       0.44397719       0.85510872      -0.61764163
O       10.36123000       4.64714000       3.74433000      -0.72563175       0.15688356      -1.36648904
O       10.45356000       1.65502000       3.40760000      -0.35450588      -1.14178676       0.03999968
O        1.28063000       4.60020000       1.18726000       2.27005209      -0.50860489       0.90830354
O        6.65852000       4.07644000       1.18437000       0.40595775       1.12676644       0.03178287
O        5.35893000       1.39191000       3.37569000       0.18382173      -0.47906199       1.06706079
O        5.42759000       4.09324000       3.52303000      -0.23842888       0.86323820       0.79332856
O        6.72422000       1.43222000       1.09623000      -0.36532995       0.82750867       0.58323217
O        9.53900000       5.83733000       1.23609000      -1.35661012       0.98125746      -0.78143974
O        2.45274000       0.18200000       3.51477000       0.05569916      -1.43584086      -0.33632589
O        4.48331000       2.90048000       1.23555000      -1.84623146      -0.02803906      -0.73658330
O        7.53026000       2.96207000       3.61074000       0.38894237      -0.61522513      -0.76927360
O        2.60056000       3.06311000       3.63856000      -0.35351103      -0.43018479      -0.30170999
O        9.63037000       2.91438000       0.99073000      -1.51829542      -0.64806292      -0.06469517
O        7.68712000       5.72005000       3.90969000       0.47586358       1.69708158      -2.75517641
O        4.35859000       5.80727000       1.13053000      -0.33103848       0.04717153      -0.97974006
Zn       2.52922000       3.08786000       1.65731000      -0.19523140      -0.13566051      -0.35973056
Zn       9.25012000       3.10414000       2.78076000       0.31515577       0.26945881       1.90012642
Zn       7.67438000       5.74909000       1.72244000      -0.38491028      -0.36561339       0.29780052
Zn       4.21672000       5.55143000       2.98954000       1.12593057       0.23971078       1.03111271
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.76898116 magmom=11.9996572 free_energy=-166.76976954 stress="0.010282622968105665 0.006584617521589041 0.02041324670788755 0.006584617521589041 -0.01775425752736087 0.008546955767687109 0.02041324670788755 0.008546955767687109 -0.025486326120281885" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.90829000       0.22870000       2.30801000      -0.71059422      -0.70982854      -0.72050978
Cr       5.92614000       2.72308000       2.36962000       0.15217270       1.59634901       0.49867781
Cr      11.83134000       1.57518000       4.61030000       1.09872077       0.30967436      -0.43003217
Cr       1.77623000       4.40285000       4.58406000      -0.40893212      -0.44078516       0.17114642
Cr       5.14914000       4.46341000       0.17889000       0.64529784      -1.04283839      -1.43964833
Cr       6.88393000       1.37357000       4.62132000      -0.14858042       1.78635043       0.55856040
O        1.58013000       1.50730000       1.12415000      -0.95058206      -1.17159336      -0.75799045
O       10.40020000       4.58459000       3.56360000      -0.10333119       0.24190027      -0.16186096
O       10.30885000       1.50845000       3.39192000       0.82933041      -0.06337291       0.96019958
O        1.48640000       4.62691000       1.31839000      -0.75405727      -0.08110675      -1.55958986
O        6.75263000       4.05321000       1.09187000      -0.76329617       1.46850133       0.28567782
O        5.30549000       1.33714000       3.36273000       0.47758277       0.44209995       1.62436102
O        5.41546000       4.16334000       3.68193000      -0.11756771      -0.36724808      -1.14014159
O        6.74953000       1.63683000       1.21401000      -0.75291512      -1.90500794      -1.35068749
O        9.46123000       0.17710000       1.16137000       0.67386641      -0.79592063      -0.53103052
O        2.39925000       5.81470000       3.47594000       0.79450241       1.75010603       0.61443619
O        4.39197000       2.96673000       1.12287000       0.25319594      -1.16490349       0.49865107
O        7.52199000       2.88871000       3.44630000      -0.40824161      -0.17622232       1.27033558
O        2.53028000       3.03986000       3.56432000      -0.10078137       0.02376487       1.26247533
O        9.53478000       2.93599000       0.95659000      -0.75054928       0.55592504      -0.17004132
O        7.59470000       0.07300000       3.68420000       0.75346828      -1.36911932      -0.04076186
O        4.43957000       5.80563000       1.09851000      -0.31970140       0.07487439       0.24378546
Zn       2.50825000       3.06527000       1.65902000       0.44651443      -0.00190982      -0.53883293
Zn       9.25778000       3.13638000       2.78451000       0.81386905      -0.27147272       1.43969991
Zn       7.72381000       5.63822000       1.77646000      -1.17976619       0.52613789      -0.60897463
Zn       4.23777000       5.50254000       3.06795000       0.53037511       0.78564585       0.02209529
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.36757185 magmom=11.9999202 free_energy=-166.37195724 stress="-0.034776392288247776 0.0010550632546091887 -0.015018081613240327 0.0010550632546091887 -0.03379566216798462 0.009315506209638483 -0.015018081613240327 0.009315506209638483 -0.039601173388935776" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00746000       0.15554000       2.27414000       0.09336553       0.14855931       0.01220670
Cr       5.84145000       2.77077000       2.45543000      -0.04961610      -0.27058283      -1.20328300
Cr      11.85836000       1.70621000       4.57331000      -0.98130301      -1.27217713       0.21134837
Cr       1.84913000       4.49367000       4.61455000      -1.89132530       0.43325319       1.44332322
Cr       5.18606000       4.38513000       0.08719000      -1.50101579       0.93883378      -1.20629893
Cr       6.95046000       1.36589000       4.63058000      -0.39586414      -0.68828396       0.02064753
O        1.41063000       1.45652000       1.06107000       0.70678236       0.73408594       0.85025051
O       10.50745000       4.56157000       3.35806000      -0.46614267      -0.18248680       0.06773154
O       10.33448000       1.30783000       3.55094000      -0.33784663       1.64811908      -0.52245397
O        1.55437000       4.67410000       1.10236000      -0.11136229      -0.90423310      -0.71251715
O        6.62533000       4.32408000       1.00845000       1.15787363      -1.87827076       1.31133936
O        5.36458000       1.43948000       3.61201000      -1.27349723      -0.46808556      -0.20519359
O        5.44135000       4.15552000       3.65705000      -0.97944433      -0.15898367      -1.21045740
O        6.52123000       1.61006000       1.16413000       0.76024445      -0.33304925       0.48622465
O        9.47061000       0.22331000       0.99262000      -0.17792975      -1.34985939       1.37133080
O        2.45857000       0.01398000       3.45100000       0.02631555       1.28353481      -0.47540204
O        4.37499000       2.86971000       1.11377000      -0.11045008       0.14925830       0.94018585
O        7.39650000       2.76993000       3.49166000       3.08292344       1.91533792      -0.38786079
O        2.43965000       3.02935000       3.68537000       1.62272369      -0.16855339      -2.27619549
O        9.22930000       3.14621000       0.89488000       0.86939672       0.17489247       0.16586137
O        7.58165000       0.02689000       3.53575000       0.44633013      -0.44133353       2.10241141
O        4.50537000       5.81880000       0.96691000      -1.26921622      -1.31209972       1.73461147
Zn       2.49142000       3.03019000       1.63201000       0.15766798      -0.26731264      -0.27192822
Zn       9.32461000       3.15707000       2.86728000      -0.27078914      -1.19803637       0.39948268
Zn       7.72944000       5.53559000       1.78796000       0.68413133       1.58558803      -1.83777515
Zn       4.29778000       5.49372000       3.18002000       0.20804787       1.88188528      -0.80758972
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.5500405 magmom=11.9997005 free_energy=-165.55512899 stress="-0.03766526553724632 -0.006459115552961138 -0.0322240193807227 -0.006459115552961138 -0.02767238210470335 0.0023590132391975546 -0.0322240193807227 0.0023590132391975546 -0.014020051908374472" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96638000       0.08400000       2.23070000       2.68997694       2.53641404       0.36572608
Cr       5.75811000       2.76922000       2.47923000       2.77790924      -1.67400390      -1.35559320
Cr      11.84928000       1.81118000       4.54229000       0.39299532      -0.86951227      -1.49809876
Cr       0.02531000       4.54851000       0.02547000      -0.64385028      -1.15228775      -3.11139692
Cr       6.93040000       4.34855000       4.61384000      -1.09853928      -1.11609184       3.70584758
Cr       6.97138000       1.31366000       4.65677000      -1.72519091      -0.72982273      -0.21136753
O        1.27377000       1.52155000       1.10630000       0.11695241       0.34851433       0.64548450
O       10.60582000       4.54470000       3.24465000      -0.23594644      -0.62530001       0.83225750
O       10.34461000       1.40121000       3.62263000      -0.61588754       0.08651648      -1.19253621
O        1.62461000       4.62497000       0.74882000       0.56647990       0.43125791       1.69853731
O        6.54602000       4.27938000       1.09068000       0.03491811      -1.43464234       0.66594487
O        5.28612000       1.54648000       3.80161000      -0.00618864      -0.70688924      -0.77331836
O        5.39139000       4.14006000       3.47827000       0.07687238       0.99720042       1.21175509
O        6.43081000       1.51058000       1.21173000       1.93697556      -0.09311666       1.93316007
O        9.45607000       0.05242000       1.07296000      -0.26489133       1.43225362       0.15366413
O        2.50214000       0.34382000       3.32327000      -1.15088077      -0.88674661       0.80274962
O        4.39247000       2.80376000       1.25685000      -1.04144024       0.24226961      -1.45116611
O        7.65893000       2.88157000       3.52850000      -1.96345789      -0.69213955      -0.04365842
O        2.57374000       3.02221000       3.49472000      -1.04824112       0.47768059       1.71710841
O        9.07928000       3.35031000       0.85775000       1.69705050      -1.20234431       0.41868790
O        7.64928000       5.70133000       3.73138000       1.11450764       2.26439174      -2.63344962
O        4.38188000       5.68654000       1.01994000      -0.10230545      -0.03974700      -0.35522358
Zn       2.47456000       2.97620000       1.58913000       0.35872830      -0.00655290      -0.80249078
Zn       9.40122000       3.11527000       2.97935000       0.46980047      -0.81047045      -0.43186508
Zn       7.76545000       5.50418000       1.71501000      -1.10220426       0.89627901       0.46257721
Zn       4.35944000       5.58931000       3.26658000      -1.23414261       2.32688981      -0.75333571
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.8856948 magmom=11.9998772 free_energy=-165.89341934 stress="-0.018727631835632388 -0.009449293638076285 -0.019330982631949288 -0.009449293638076285 -0.033044330295847496 0.0014553798499666636 -0.019330982631949288 0.0014553798499666636 -0.015888309640474815" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.89542000       0.12706000       2.20736000      -0.18518534       0.72536379      -0.86167715
Cr       5.81873000       2.67600000       2.43842000       1.73629081       1.52538613       0.54155051
Cr       1.70755000       1.90227000       4.44057000      -1.53738016      -3.47623515       1.45605981
Cr      11.86390000       4.50411000       4.61885000       2.41464379       2.20452030       1.45809393
Cr       6.87057000       4.31962000       4.64663000       0.66878326      -0.80217130       1.58838646
Cr       5.13984000       1.21885000       0.02717000       0.32417658       0.85665945       0.24111440
O        1.14295000       1.66621000       1.19679000       0.58174463      -0.34037091      -0.62763374
O       10.67833000       4.52261000       3.30458000      -1.69409228       0.64569557      -1.32628334
O       10.32541000       1.49376000       3.49921000       0.66695585      -1.36544018       0.90411575
O        1.68825000       4.67354000       0.70201000      -1.20351112       0.68073929       1.05614500
O        6.48104000       3.97375000       1.26544000       1.02551612       1.83590686      -0.97636776
O        5.23691000       1.56112000       3.78755000       0.03062316      -0.49973906       0.36325194
O        5.42126000       4.21281000       3.52788000      -0.88591328       0.01058905      -0.60761527
O        6.60567000       1.38115000       1.50498000      -0.85808077      -1.19697816      -1.81482489
O        9.48230000       0.08647000       1.15145000      -0.26195506      -0.14928228      -1.36832378
O        2.33841000       0.47760000       3.34187000       2.46051884      -1.57423473       0.58566860
O        4.36401000       2.79392000       1.21434000      -0.11138286      -0.59620685      -0.53486931
O        7.55358000       2.87599000       3.55472000       0.21162847      -0.84149433       0.00816980
O        2.54969000       3.08819000       3.53912000       0.51655748       1.22412654      -0.81723107
O        9.24429000       3.31461000       0.94203000       0.24533604      -0.95608564       0.30656510
O        7.77631000       5.75208000       3.65678000      -0.74300584      -0.22614386       1.00336136
O        4.28853000       5.59517000       0.97327000       0.51272161       0.94375668       0.77633472
Zn       2.46635000       2.93045000       1.51817000       0.71421204       1.07933850      -0.37598234
Zn       9.48225000       3.03611000       3.05269000      -2.01442378       0.78262962      -0.92255323
Zn       7.74247000       5.52003000       1.66436000      -1.51301871      -0.09507956       0.32860105
Zn       4.34912000       5.78531000       3.30952000      -1.10175949      -0.39524977      -0.38405652
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.69707926 magmom=11.999881 free_energy=-165.69843511 stress="-0.03856394091504646 -0.006214173250779719 -0.018566611660546333 -0.006214173250779719 -0.03267936198186222 -0.012027610870003778 -0.018566611660546333 -0.012027610870003778 -0.01534004012474478" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.98498000       0.20350000       2.14353000      -1.67087274      -0.83848444       0.19835548
Cr       5.97494000       2.62873000       2.40709000      -1.05761454       1.42509535       0.21883941
Cr       1.69422000       1.91196000       4.40103000       1.23148987      -2.78085403       0.63696166
Cr      11.87076000       4.47127000       4.62602000      -0.19663747       2.77115343      -0.02780285
Cr       5.08253000       4.30068000       0.09447000      -0.34974077      -0.98125046       0.01262777
Cr       5.09390000       1.15782000       0.08241000       0.69877292       1.60770299      -0.91200017
O        1.12062000       1.73102000       1.13654000       1.87147949      -0.71452053       0.37663600
O       10.55606000       4.64172000       3.28991000      -0.32345426      -0.27340144       0.10906750
O       10.41925000       1.36952000       3.53136000      -1.41115297       0.80857993      -0.23822538
O        1.50490000       4.83618000       0.85579000       1.80322223      -1.24704341       0.27683601
O        6.53859000       3.97314000       1.23028000       1.12586047       0.52525904      -0.37754930
O        5.26382000       1.55210000       3.78393000       0.37877158       0.20405001       0.20966002
O        5.41805000       4.22260000       3.55927000      -0.56244776       0.11653898      -0.70202855
O        6.52646000       1.15688000       1.46384000      -0.83665613       1.50377830      -0.85030652
O        9.51796000       0.11843000       0.98511000      -1.30804305       0.26516018       1.21541236
O        2.47527000       0.32167000       3.44580000      -1.48940255      -0.01319999      -0.75957718
O        4.41700000       2.70993000       1.11346000      -0.43143629       0.09733764       1.50507157
O        7.39765000       2.70567000       3.62655000       3.21843038       0.58593880      -0.38313378
O        2.59969000       3.23838000       3.45773000      -0.70527570      -1.42576700       0.23212616
O        9.43152000       3.16736000       1.07739000      -0.80258637       0.94409390      -1.29778973
O        7.74447000       5.72357000       3.77666000      -0.27002512      -0.15656622      -0.49274679
O        4.32031000       5.68772000       1.02624000      -0.84985682      -1.31096310       1.55442581
Zn       2.48578000       2.94119000       1.43202000       1.23321930       1.38765798       0.07840639
Zn       9.48000000       2.98717000       3.07162000      -1.33210889       0.31535389      -0.22466757
Zn       7.64500000       5.53106000       1.63896000       1.07885370      -0.35584667       0.53723020
Zn       4.27597000       0.10030000       3.32676000       0.95721151      -2.45980314      -0.89582853
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.98257373 magmom=11.9999629 free_energy=-165.98438577 stress="-0.023803890504254698 -0.01784695718860411 -0.022967153285276553 -0.01784695718860411 -0.02034247502233931 -0.0009268449063115927 -0.022967153285276553 -0.0009268449063115927 0.011056202150269201" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.97742000       0.23085000       2.11270000      -2.59650469      -1.42451051       1.49509953
Cr       6.10710000       2.66549000       2.39828000      -0.49748876       1.88398807      -0.12008163
Cr       1.73516000       1.88293000       4.40825000      -0.11521878      -3.11034785       0.41731841
Cr      11.85713000       4.46484000       4.63137000      -0.42611739       3.10590320      -1.12796549
Cr       5.02761000       4.28205000       0.16080000      -0.22851396      -1.87230090       0.27342612
Cr       5.06622000       1.12717000       0.11947000      -0.82654506       0.36161704      -1.49081806
O        1.38404000       1.62617000       1.03717000      -0.12712358      -0.28462776      -0.32736598
O       10.42043000       4.73656000       3.35660000       0.16214732      -1.16033233      -0.02824648
O       10.35259000       1.40395000       3.59499000       0.45435522       0.49367541      -0.92171313
O        1.53663000       4.74193000       1.01194000       0.25619766      -0.81755025      -1.02907763
O        6.70768000       4.02901000       1.09530000      -0.74001450      -1.02117960       0.81231852
O        5.36949000       1.60517000       3.78866000      -0.70127937      -0.58626723      -0.21756630
O        5.41054000       4.22008000       3.58124000       0.33203925      -0.19262390       0.14010563
O        6.34856000       1.23072000       1.26294000       3.55083022       0.24636676       2.50472177
O        9.37176000       0.14490000       0.97940000       1.11295896       0.22288081       1.18783719
O        2.34180000       0.13907000       3.44135000       1.22306255       0.93622252       0.16961400
O        4.49814000       2.69214000       1.24535000      -0.65546026       0.66554129       0.24125708
O        7.68609000       2.60370000       3.64210000      -2.05034100       0.44561548      -0.39156878
O        2.56293000       3.13989000       3.37359000      -0.83381989      -0.33370588       1.29440492
O        9.44245000       3.17992000       1.02263000      -0.23595219      -0.42650866      -0.40040669
O        7.62768000       5.56953000       3.85223000      -0.04512640       1.35489725      -1.26411610
O        4.25713000       5.65699000       1.28210000       0.28344795      -0.56482597      -1.14180852
Zn       2.56437000       3.03412000       1.34470000       0.69969670       1.09724659       0.43596881
Zn       9.40935000       2.96355000       3.06975000       0.60866436       1.35385236      -0.47368983
Zn       7.59594000       5.54195000       1.64030000       0.96276051       0.95436129       0.55423491
Zn       4.24575000       0.14322000       3.30310000       0.43334511      -1.32738722      -0.59188227
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.88614927 magmom=12.000105 free_energy=-165.88783803 stress="-0.04818496094485016 -0.008697804429977113 -0.03608478126533402 -0.008697804429977113 -0.020545248683983296 0.014663058214062288 -0.03608478126533402 0.014663058214062288 0.005754881958891707" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.82533000       0.17800000       2.17408000       1.66935774      -0.14992989       0.70894938
Cr       6.22038000       2.81692000       2.40322000      -2.55430744      -1.03473153       0.22764872
Cr       1.77539000       1.77172000       4.44624000      -0.30856177      -1.93744236       2.11785803
Cr      11.79598000       4.50246000       4.56730000       1.57017811      -0.22087173       1.58105374
Cr       4.95414000       4.22100000       0.23187000       2.69652593      -1.01978442       0.00082122
Cr       5.03406000       1.09208000       0.11706000       1.65289236       1.39852972       0.16681239
O        1.61344000       1.39116000       0.87290000      -1.19870460       0.45237269       1.12309251
O       10.39656000       4.62295000       3.47898000      -1.44434952       0.45280794      -1.64091103
O       10.39983000       1.53873000       3.52343000      -0.36874327      -1.36268804      -0.85219949
O        1.54056000       4.54313000       0.95112000      -1.77656735       1.71741160      -0.29386580
O        6.70865000       3.91193000       1.08742000       0.71918125       2.63971849      -0.41126961
O        5.39243000       1.55366000       3.74833000      -0.56556030      -0.37114187       0.07391954
O        5.48005000       4.13696000       3.64799000      -1.48920513       0.11975484      -1.18240786
O        6.61377000       1.42077000       1.34924000      -0.48939872      -1.84367791      -0.57661603
O        9.44996000       0.17212000       1.18657000      -1.34249941      -0.37516520      -1.65986744
O        2.25457000       0.14802000       3.45764000       2.38993804      -0.03966951      -0.32135775
O        4.54015000       2.79876000       1.43429000      -1.02164030      -1.10311635      -0.90983415
O        7.57408000       2.58075000       3.60825000       1.17131103       0.73064576       1.21573619
O        2.39651000       2.99986000       3.44761000       0.88058468       1.89828674      -0.79140520
O        9.37002000       3.15097000       0.92834000       0.31505882      -0.29879367       0.55153047
O        7.48160000       5.59623000       3.75757000       0.40557958       0.52965402       0.22429266
O        4.27953000       5.49428000       1.28269000       0.22483880       1.28446538       0.07541840
Zn       2.69328000       3.18202000       1.27003000      -0.75088706      -1.58862109       0.83774866
Zn       9.36207000       3.01298000       3.03413000      -0.18653815       0.63158303      -0.57595995
Zn       7.59171000       5.59779000       1.67154000       0.25263529       0.28994341       0.24396238
Zn       4.25733000       0.10798000       3.24790000      -0.45111862      -0.79954006       0.06685000
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.67424029 magmom=12.0000112 free_energy=-165.68015333 stress="-0.04094503074651281 0.002808731872365616 -0.024857631832197066 0.002808731872365616 -0.01709386418104448 -0.008571003721888787 -0.024857631832197066 -0.008571003721888787 0.0044633359376005195" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90193000       0.10071000       2.26210000       1.72021475       0.26034936      -0.52989433
Cr       6.21078000       2.91776000       2.39905000      -1.23717893      -2.32565842      -0.01097045
Cr       1.80699000       1.63141000       4.57858000      -0.04878227       1.58078801      -0.15086990
Cr      11.78471000       4.49271000       4.56935000      -0.70914608      -1.63678312      -1.20609612
Cr       5.00255000       4.12502000       0.26892000       1.82384444       2.46145572      -2.16537625
Cr       5.07746000       1.11182000       0.12806000       0.28813345       1.25165555      -0.05905867
O        1.57029000       1.26871000       0.86388000      -0.55622927       0.91875112       0.95426130
O       10.30314000       4.59268000       3.41149000      -0.00130232       0.84070422      -0.20179133
O       10.47435000       1.44240000       3.33452000      -0.81002411       0.82215539       0.38385867
O        1.29133000       4.62329000       0.85322000       3.32556645      -0.68181879       2.37254894
O        6.76310000       4.13565000       1.09240000      -0.77822658      -0.98329507       0.47748437
O        5.37347000       1.44036000       3.75109000       0.44013486       0.65950435       0.14005748
O        5.37825000       4.05948000       3.60977000      -0.41916550       0.61527686       0.54161159
O        6.74411000       1.42275000       1.34976000      -1.74650697       0.99980415      -0.27076235
O        9.37646000       0.10614000       1.12445000       0.23210515       0.32718552      -0.74894814
O        2.46094000       0.17751000       3.42387000      -2.80165826      -0.83242399      -0.40224423
O        4.51927000       2.72489000       1.44752000      -0.04698816      -0.81191720      -0.56965442
O        7.47414000       2.68195000       3.77923000       2.33142790       0.78944243      -0.68134503
O        2.37460000       3.12584000       3.43873000      -0.00750966      -0.28787321       0.30438534
O        9.34486000       3.02599000       0.94495000       0.31986418      -0.07122969      -0.37205685
O        7.44488000       5.69393000       3.73670000       0.94123163      -1.23991915       0.01344840
O        4.38480000       5.58950000       1.19187000      -0.51705004      -0.49314343       0.97372413
Zn       2.75440000       3.26372000       1.23529000      -2.91004521      -0.44428869       0.83599899
Zn       9.32813000       3.09127000       2.95823000      -0.48168362      -1.48795690      -0.13194102
Zn       7.59809000       5.66808000       1.72175000       0.33883237       0.49301297       0.75757140
Zn       4.26187000       0.02652000       3.19663000       1.31014181      -0.72377800      -0.25394153
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.68091683 magmom=12.0000755 free_energy=-165.69660753 stress="-0.03531555899982335 0.016944100548942426 -0.0007515000433590149 0.016944100548942426 -0.03508985902061666 -0.005875241535667776 -0.0007515000433590149 -0.005875241535667776 -0.031655250277385645" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92883000       0.04176000       2.31285000      -1.12585724       1.81188807      -2.24753126
Cr       6.10309000       2.90499000       2.38067000      -0.24700223      -0.26031294       2.64416554
Cr       0.06408000       1.58723000       0.04331000      -2.21363822      -0.26812038      -3.64408509
Cr      11.79237000       4.37796000       4.51677000      -0.20862446       1.55718540       0.46736028
Cr       5.14609000       4.14226000       0.18909000      -1.34012034       2.39893302      -0.69564278
Cr       5.14231000       1.15580000       0.14215000      -0.11642169      -0.63117546      -0.86358710
O        1.43071000       1.41600000       1.01244000       2.45319331       0.27523163       0.51775938
O       10.21292000       4.69953000       3.37063000      -0.31127981      -1.78125727       1.54794774
O       10.41731000       1.50060000       3.23044000       0.01217627       0.50670114       0.75144533
O        1.42367000       4.62335000       1.08159000      -0.95419018       0.30269145      -0.99276702
O        6.68849000       4.20912000       1.22279000       0.48819569      -0.36973288       1.21829497
O        5.47968000       1.45195000       3.80421000      -0.65830525       0.32624830      -1.16726732
O        5.26249000       4.09409000       3.68072000       0.39825380      -0.30570360       0.13724710
O        6.52726000       1.55191000       1.24731000       2.39049349      -1.65827053       0.68157122
O        9.30259000       0.07665000       0.87404000       0.63846599      -0.17791087       1.58334848
O        2.27051000       0.06987000       3.33077000       2.53939212      -0.05024187       1.88202274
O        4.51778000       2.56301000       1.33896000      -1.72762999       2.16600337       0.11435179
O        7.74138000       2.86575000       3.79780000      -2.27462742      -1.62943503      -1.56274531
O        2.34048000       3.17211000       3.52284000       1.08662076      -1.71147459      -0.78480511
O        9.38178000       2.86386000       0.91539000      -1.10390809       1.47265632       0.53041434
O        7.57270000       5.60059000       3.79688000       0.32404133       0.91002576      -0.60443242
O        4.43365000       5.74615000       1.20611000      -0.20883245      -1.32994801      -0.01043322
Zn       2.67375000       3.31243000       1.24184000       0.44336994      -1.65598978       0.41724506
Zn       9.28150000       3.09655000       2.86922000       1.62120216      -0.71770100      -0.59683009
Zn       7.61415000       5.77273000       1.81161000       0.24551068       0.66721486       0.12665263
Zn       4.31544000       5.75390000       3.14025000      -0.15047817       0.15249487       0.55030013
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-167.09943758 magmom=11.9999233 free_energy=-167.10133036 stress="0.004805773988984673 0.015717890557799857 0.0043982585243825326 0.015717890557799857 -0.0202952467835686 0.007440351934512513 0.0043982585243825326 0.007440351934512513 -0.020098901426935614" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90293000       0.08061000       2.27391000       0.27145384       1.21084000       1.30375319
Cr       5.96485000       2.84238000       2.49405000      -0.95062143      -0.43024530      -0.34009524
Cr      10.16634000       1.56197000       0.02305000       0.53429014       0.41331078      -1.62059382
Cr      11.80346000       4.29282000       4.46215000       0.00759022       0.95496101       0.44633048
Cr       5.24055000       4.28003000       0.07846000      -0.80260770      -1.36410010       1.03929794
Cr       5.18286000       1.16645000       0.13398000      -0.60118665       1.86138125       1.47426135
O        1.54303000       1.63883000       1.10436000      -1.46000434      -1.58757295      -0.87653629
O       10.20064000       4.61606000       3.54962000       0.47240281       0.22975019      -0.77773038
O       10.40858000       1.57744000       3.26648000       0.47158020      -1.20700606       0.75538441
O        1.36704000       4.70422000       1.16549000       0.17151310      -1.34539142      -1.49695619
O        6.58700000       4.18662000       1.45995000       0.05903531       0.73076514      -1.05443048
O        5.52721000       1.50249000       3.66083000      -1.36497990      -1.80953906      -0.50700727
O        5.29732000       4.10396000       3.83473000       0.24581189       0.28712005      -0.19058197
O        6.61729000       1.48500000       1.25264000      -0.14285132       0.68852851      -0.29212018
O        9.40094000       0.04749000       0.93143000      -0.54238823      -0.07478763       2.01247902
O        2.35129000       5.81563000       3.49179000       0.78087896       0.80042751      -0.75308583
O        4.37982000       2.77247000       1.24484000       2.17508934      -0.11002102       0.00487505
O        7.53933000       2.83103000       3.54327000       1.02902794      -0.36348769       0.95801314
O        2.44858000       2.98906000       3.50664000      -0.03491913       0.61136834       0.56900136
O        9.26507000       2.90821000       0.90463000      -0.02369132       0.08848173      -0.83599277
O        7.74616000       5.62007000       3.80125000       0.12406748       0.49556532      -0.56418165
O        4.45440000       5.66484000       1.14959000      -0.16630856       0.57324005      -0.12593131
Zn       2.60078000       3.27977000       1.27275000      -0.67822125      -0.45161616       0.48271229
Zn       9.30617000       3.06159000       2.76518000       0.26574419      -0.02150649       0.86860299
Zn       7.63566000       0.05862000       1.90273000       0.81629693      -0.89379991      -0.91428742
Zn       4.37165000       5.64947000       3.11074000      -0.65700249       0.71333391       0.43481958
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.35723008 magmom=11.9997637 free_energy=-166.35734034 stress="-0.0269215539348357 0.015199128544168059 -0.031996051748903416 0.015199128544168059 -0.010068491420094002 -0.0012452169218421293 -0.031996051748903416 -0.0012452169218421293 -0.027494571134114004" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.89653000       0.18244000       2.26350000       2.87085127      -2.24763496       0.67126555
Cr       5.80118000       2.79550000       2.56820000       2.01686082       0.50532803      -0.12636312
Cr       1.75535000       1.56632000       4.61708000      -0.81576930      -1.14770879      -0.54942336
Cr      11.83243000       4.23477000       4.43413000       1.01195812       2.19155187       0.46889849
Cr       5.28932000       4.33797000       0.05337000       0.67932924      -0.67083021       0.27305034
Cr       5.19289000       1.23034000       0.15858000      -0.31607434       1.62678374       0.06376046
O        1.38827000       1.59062000       0.99809000       1.29678186      -0.33403975       1.45791181
O       10.34288000       4.59686000       3.57266000      -1.20210289       0.17674727      -1.68121475
O       10.48155000       1.45172000       3.42306000      -1.39069786       1.03856418      -0.22616473
O        1.21469000       4.64455000       1.02881000       1.56785814      -0.62600266       1.44506105
O        6.51046000       4.25402000       1.48633000       0.31317873       0.17019432      -0.20980379
O        5.41187000       1.27565000       3.52726000       0.40450213       0.87395001       0.45287043
O        5.34620000       4.11323000       3.90317000      -0.64950520      -0.39944124      -0.68031977
O        6.63464000       1.54654000       1.20819000      -0.48037017       0.36750599       0.21225527
O        9.40399000       0.02773000       1.25769000      -0.76777801       0.86036946      -2.12581008
O        2.51135000       5.84576000       3.56616000      -1.27989316       0.49976625      -1.20330908
O        4.54903000       2.93978000       1.20912000      -2.85252400      -1.21461464      -0.25963767
O        7.45619000       2.75400000       3.52357000       1.78194025       0.25612432       0.78074885
O        2.54633000       2.95361000       3.52244000      -0.28489352       0.29998061      -0.50612685
O        9.15656000       2.96359000       0.79704000       0.50698015      -1.13345264       0.49410757
O        7.86328000       5.79912000       3.80914000      -0.40799440      -1.25894700       0.32657835
O        4.42673000       5.67783000       1.05673000      -0.39320993       1.00631574       0.76328018
Zn       2.53685000       3.21403000       1.31574000       0.38875401      -0.16220268       0.14058199
Zn       9.35331000       3.02550000       2.71177000      -0.24325947      -0.04354463       0.93276319
Zn       7.67578000       0.12727000       1.93809000      -0.94039648      -0.69767632      -0.70894182
Zn       4.39815000       5.59184000       3.10357000      -0.81452599       0.06291372      -0.20601852
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.65428877 magmom=11.9998976 free_energy=-166.65500005 stress="-0.006830905986217223 0.011362732568716309 -0.018863714803745563 0.011362732568716309 -0.008933718876045655 0.001016307958099497 -0.018863714803745563 0.001016307958099497 -0.02318941072891731" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.01383000       0.18101000       2.26753000      -1.20706650      -0.80507196      -0.30077299
Cr       5.73954000       2.79799000       2.59309000       1.69916327      -0.58959571      -0.61098599
Cr      11.87928000       1.55889000       4.54029000      -0.01519888      -0.94251926       0.89991979
Cr       1.73648000       4.22523000       4.45191000      -1.29513146       2.39503518      -0.78133045
Cr       5.35669000       4.36126000       0.08541000      -2.22265511      -0.58647601       0.12453741
Cr       5.18365000       1.34219000       0.17326000      -1.16934322       0.17599716      -0.49700234
O        1.41304000       1.48363000       1.09658000       0.25315015       0.30684268      -0.86273888
O       10.44939000       4.59776000       3.34415000      -0.62045015      -0.89022090       0.66027457
O       10.33175000       1.48409000       3.50183000       0.52174353      -1.00105333      -1.16080928
O        1.24384000       4.45881000       1.04511000       0.86069270       1.40332108       0.73392685
O        6.47160000       4.32334000       1.42807000       1.12915409       0.15685729       1.45045627
O        5.41762000       1.27242000       3.56000000       0.08698134       0.78978098      -0.32542687
O        5.29138000       4.02311000       3.83129000      -0.04032833       1.23965082       0.19092676
O        6.54346000       1.70647000       1.21498000       1.67339013      -0.78807840       1.57268195
O        9.39090000       0.16279000       1.21557000       0.52575392      -0.05311549      -1.43873962
O        2.38825000       0.08441000       3.41493000       1.20140164      -0.30652023       0.54594486
O        4.37713000       2.86016000       1.19160000       0.29064449       0.15705286       0.63654214
O        7.68125000       2.79582000       3.67104000      -1.39153526       0.89606655      -0.78175393
O        2.58595000       3.02269000       3.42014000      -0.60885388      -0.60094544       0.70544436
O        9.18260000       2.90246000       0.78608000       0.82424710       0.28355890       0.23564225
O        7.84214000       5.81103000       3.92666000       0.44814244      -0.38069061      -1.82270292
O        4.34404000       0.00936000       1.04822000       0.14690658      -1.12309789       0.70124029
Zn       2.49519000       3.13141000       1.36594000       0.47216936      -0.75439790       0.25690586
Zn       9.38970000       2.98314000       2.71757000      -0.08839365       0.41308255       0.34204270
Zn       7.65960000       0.14529000       1.93393000      -0.74453524      -0.14927479      -0.16316935
Zn       4.37776000       5.54062000       3.08577000      -0.73004906       0.75381187      -0.31105344
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.57305253 magmom=11.9999966 free_energy=-165.57605431 stress="-0.0036167452231993026 0.013961679124259508 0.006577804926861157 0.013961679124259508 -0.05112235979270632 0.0014089160275431228 0.006577804926861157 0.0014089160275431228 -0.050948894204460984" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93885000       0.13392000       2.23821000      -2.05211114      -0.75019124      -2.26900962
Cr       5.78854000       2.81102000       2.57744000       1.26307298       2.37580422       0.11723123
Cr      11.80844000       1.56225000       4.44395000       1.62277604       0.49735311      -0.44364110
Cr       1.75310000       4.25652000       4.48466000      -0.13442180       3.48512654       0.73968943
Cr       5.34472000       4.37338000       0.16741000      -2.04576593       1.73428109       1.02925624
Cr       5.12202000       1.46111000       0.17062000       1.61820531      -2.55352826       1.00332252
O        1.54974000       1.39548000       1.14724000      -0.73751858       0.15994137      -1.79551140
O       10.55727000       4.45991000       3.22620000      -1.07659466      -0.02972689       0.61247719
O       10.25490000       1.35439000       3.37581000       0.78607505      -0.05295061       0.61235404
O        1.34680000       4.54133000       1.03890000       1.03325795      -0.43689019      -0.79355465
O        6.54571000       4.41948000       1.51087000      -0.51640492      -0.68611367      -0.63527889
O        5.51313000       1.50154000       3.66730000      -2.14609992      -2.14811343       0.08553852
O        5.24342000       4.10060000       3.77700000       0.75685385       0.44731592       0.65327116
O        6.68412000       1.72823000       1.45308000      -0.26233815      -0.32778394      -2.21669818
O        9.49469000       0.26684000       0.86867000      -1.29771530      -2.49046712       2.36601959
O        2.44430000       0.04428000       3.32368000       0.36626982       0.17707760       1.24050149
O        4.31595000       2.71863000       1.30102000       1.41087593       1.63684443       0.48318620
O        7.64800000       3.05192000       3.73181000       0.11198669      -1.71740161      -1.04581370
O        2.52761000       3.01197000       3.41460000       0.00854411      -1.67073418       0.96904796
O        9.35517000       2.99955000       0.85184000      -0.60698646      -0.38418793      -0.37569628
O        7.74812000       5.76578000       3.83145000       0.36028850       1.07704369      -0.13745398
O        4.31848000       0.04394000       1.10600000       0.96163723      -0.51173273      -0.24480152
Zn       2.45220000       2.98342000       1.44401000      -0.04768201       0.94063937      -0.07795942
Zn       9.42886000       2.94857000       2.75211000      -0.65350471       0.53661615       0.50819658
Zn       7.59174000       0.15554000       1.90638000       1.18644788      -0.50673403      -0.24952428
Zn       4.29837000       5.50904000       3.04127000       0.09085227       1.19851234      -0.13514914
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.77298783 magmom=11.9999473 free_energy=-165.77400572 stress="-0.025630772442238846 0.01158431646614126 -0.006971267951983337 0.01158431646614126 -0.04004380952579683 -0.0058968620109326715 -0.006971267951983337 -0.0058968620109326715 -0.036754263603345175" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.96041000       0.06125000       2.08907000      -0.97248544      -1.62828515      -0.87704537
Cr       5.94155000       2.91793000       2.58057000       2.02747633      -0.22469036       3.18225187
Cr      11.77460000       1.57707000       4.31555000       0.46594238      -1.87048446       3.63097761
Cr       1.75684000       4.38453000       4.52186000      -0.03110946      -0.48798100       0.63593821
Cr       5.24154000       4.50665000       0.30154000      -0.22037349      -2.95446205      -2.87298353
Cr       5.12307000       1.46567000       0.19633000       0.65527257      -0.11847673      -1.76203116
O        1.51910000       1.29715000       0.88842000      -0.72116841       0.84831822       0.49130684
O       10.56424000       4.36331000       3.33456000      -0.56138075       1.14951872      -1.40156421
O       10.29647000       1.20591000       3.31507000      -0.41605360       0.95602610       0.07781769
O        1.55458000       4.63642000       0.85030000       0.87905952      -1.77969040       1.18131707
O        6.54234000       4.36937000       1.48252000       1.45939178       0.17916551      -0.17607652
O        5.33543000       1.52912000       3.80042000       0.57285201       0.36240390      -0.53777097
O        5.37444000       4.27038000       3.83302000      -0.22508088      -0.41708669      -0.76035532
O        6.77136000       1.73741000       1.38901000      -0.90867545      -0.00477159      -0.72614345
O        9.42391000       5.81405000       0.85395000      -0.03461078       1.36563812       1.78985446
O        2.48636000       0.01595000       3.43995000      -1.67930535       0.59301833      -1.58834562
O        4.55811000       2.81679000       1.47093000      -3.69923830       0.74184185      -2.27432292
O        7.52754000       3.10704000       3.65809000       1.50883400      -1.27992679       0.84150382
O        2.49465000       2.84988000       3.56630000       1.12320070       1.27539865      -1.95418917
O        9.47403000       3.05879000       0.90453000      -0.48095767      -1.09969078      -0.38199663
O        7.59302000       5.83345000       3.80965000       0.84740137       1.42370465       0.25718292
O        4.46352000       5.79088000       1.11335000      -1.97192649       2.10386202       1.95516653
Zn       2.38855000       2.84348000       1.54043000       0.95074355       1.07837841      -0.46764922
Zn       9.43493000       2.92922000       2.82030000      -1.40273151      -0.01891248       0.44203916
Zn       7.57614000       0.13707000       1.84565000       1.21798716      -0.88300081       0.05328233
Zn       4.23225000       5.53505000       2.97820000       1.61693620       0.69018479       1.24183558
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.57494152 magmom=12.0000215 free_energy=-165.58555585 stress="-0.011591613214732038 -0.0023078355232481994 -0.018094370104791882 -0.0023078355232481994 -0.01570370322058316 0.009087229504528792 -0.018094370104791882 0.009087229504528792 -0.023606732528099562" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95618000       5.77420000       1.93493000      -0.66155333      -0.47062329       1.68476277
Cr       6.10582000       2.97507000       2.70183000      -3.10252061      -1.17209113      -3.60607646
Cr      11.78074000       1.53900000       4.33114000      -0.03956641       1.66437188       0.52840523
Cr      11.89243000       4.46769000       4.58715000      -0.01452729      -2.76578905      -1.30194103
Cr       5.14589000       4.55277000       0.28738000       0.78235453      -1.28950588       1.73195672
Cr       5.14359000       1.46722000       0.17252000      -0.20054935       1.81556192       0.46353989
O        1.35561000       1.31545000       0.74517000       0.79871566      -0.31946259       1.37742262
O       10.55829000       4.46456000       3.31733000      -0.61267509      -0.57202811      -0.58787892
O       10.26863000       1.28388000       3.32699000       0.77651309      -0.34678744      -0.08564717
O        1.76193000       4.45704000       0.80502000      -1.49885504       0.70313792       0.03984992
O        6.64936000       4.29385000       1.36968000       0.12868158       0.82121541       0.07016184
O        5.31816000       1.63957000       3.75897000       0.91533124      -0.14958137      -0.25981699
O        5.53697000       4.32103000       3.80597000      -1.54761527       0.82769066      -1.40981895
O        6.66934000       1.74533000       1.18966000       0.55094266      -0.46347681       1.89554454
O        9.37088000       5.67941000       1.13454000       0.51804473       0.96808624      -1.07636579
O        2.25190000       0.06687000       3.28727000       2.69449201      -0.46082294       0.28246320
O        4.37301000       3.05956000       1.37362000       0.99866551      -0.31110253      -0.06906051
O        7.65292000       2.92318000       3.69848000       0.29932965       0.70780439       0.69073546
O        2.57680000       2.82458000       3.45689000      -1.12897168       0.52249750       0.91280565
O        9.50132000       2.92933000       0.87346000      -0.55915891       0.30131538       0.29821082
O        7.57222000       0.11783000       3.88742000       0.91636584      -0.26582073      -1.56928867
O        4.40820000       0.16688000       1.25323000      -0.20731070      -1.26859203      -1.23689979
Zn       2.36849000       2.76630000       1.59727000       0.67151561       0.17472962      -1.33036541
Zn       9.38845000       2.91089000       2.89623000       0.16742007       0.58242541      -0.50287679
Zn       7.61511000       0.09001000       1.79227000      -0.66597686       0.36359525       0.48259837
Zn       4.24545000       5.59513000       2.99517000       0.02090836       0.40325233       2.57757946
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.11364957 magmom=11.9999092 free_energy=-166.11678351 stress="-0.04082995219174777 -0.009284065961824326 -0.008168933231259393 -0.009284065961824326 -0.024260185397407593 0.007583243952176387 -0.008168933231259393 0.007583243952176387 -0.022017469679707365" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.93739000       5.62982000       1.90605000       1.08037864       2.18455749       4.02758103
Cr       6.11845000       2.96252000       2.65359000      -1.27367420       0.95211515      -3.05973134
Cr      11.79010000       1.58802000       4.37972000       0.65248301      -1.40671253       0.04494433
Cr      11.85081000       4.38977000       4.57744000      -0.51721577      -0.33816166      -2.08344868
Cr       5.12843000       4.53823000       0.27356000       1.29551172       2.02324989      -1.58937167
Cr       5.13865000       1.55788000       0.17178000       0.53978325      -1.30927402       1.16589522
O        1.32976000       1.25710000       0.87800000       0.90255777       0.27476827       0.22000578
O       10.50481000       4.47179000       3.25240000      -0.49513306      -0.27469216       0.02497260
O       10.42518000       1.29071000       3.33882000      -0.98945499      -0.23437923      -0.47295605
O        1.61237000       4.45540000       0.83304000       0.86666650      -1.36332769      -0.81792239
O        6.68191000       4.29260000       1.32265000       0.02742541       0.25862856       0.22071126
O        5.43992000       1.67413000       3.66037000      -1.06563484      -0.79027820       0.33447381
O        5.48745000       4.42659000       3.63337000       0.80074779      -0.84870670       0.85628911
O        6.58854000       1.63485000       1.31177000       0.77801797       0.37877660       0.55429307
O        9.43329000       5.74471000       1.18381000      -1.07850411       0.26642779      -2.15673409
O        2.42790000       0.02577000       3.13046000      -0.78737588       0.00214347       1.69069066
O        4.38511000       3.19579000       1.28345000      -0.45572036      -1.69499116       1.03105591
O        7.71420000       2.92068000       3.80197000      -1.06678521       1.31045885      -0.90340182
O        2.43840000       2.90698000       3.52425000       0.62041778       0.60755636      -0.78474749
O        9.45071000       2.89966000       0.84533000      -1.06846208       0.58358449       1.56858468
O        7.66813000       0.11160000       3.79800000      -0.26791289      -0.55896529       0.60026993
O        4.33511000       0.28328000       1.15683000      -0.02141769      -1.37545436       0.25399882
Zn       2.38998000       2.71701000       1.57910000       0.83510035       0.24598523      -0.42508491
Zn       9.36856000       2.92171000       2.92896000       0.65876036      -0.18603670      -0.62565172
Zn       7.61669000       0.06630000       1.77622000      -0.25653513      -0.00796414       0.68900010
Zn       4.26683000       5.67032000       3.11921000       0.28597568       1.30069167      -0.36371617
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.79682051 magmom=11.9999249 free_energy=-166.8021534 stress="-0.022146516650756513 -0.0009445793493381127 -0.007218144610190033 -0.0009445793493381127 -0.03299034491815748 -0.004569506991273156 -0.007218144610190033 -0.004569506991273156 -0.025198396422637406" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.96001000       5.56245000       2.05896000      -0.35753394       3.01724933      -1.68334052
Cr       6.05229000       2.98636000       2.45881000      -1.21122500       1.07997741       2.10004188
Cr      11.82854000       1.59180000       4.45681000       0.41229189      -1.80419912       0.60038980
Cr      11.76794000       4.30961000       4.46958000       0.49813400       1.45129006       1.76308163
Cr       5.18283000       4.64375000       0.20814000      -0.65576764      -2.33756066      -0.61159251
Cr       5.15579000       1.57822000       0.18427000      -0.71889167      -0.57331125      -1.35195597
O        1.43445000       1.23546000       1.00498000      -0.43796769      -0.38841818      -0.52322384
O       10.40828000       4.41312000       3.27484000      -0.65218695       0.56885218       0.29622076
O       10.50723000       1.27253000       3.31194000      -1.51651384       0.37389761      -0.30714803
O        1.48901000       4.31717000       0.79468000       0.27983096       0.30818767       1.08565686
O        6.61286000       4.31230000       1.27168000       1.15460986       0.41425576      -0.34629547
O        5.41146000       1.59473000       3.65778000       0.01427631       0.41194001       0.73690420
O        5.54927000       4.36101000       3.57969000      -1.26516841       0.55004234       0.27910482
O        6.59477000       1.58927000       1.52356000       0.28954219      -0.57667099      -2.23877275
O        9.42236000       0.01968000       0.86924000      -0.14171198      -0.89176272       1.16462792
O        2.41880000       5.81818000       3.27857000       0.19026298      -0.35234300       0.70297716
O        4.42466000       3.02510000       1.34870000      -0.18620868      -0.22193592      -0.55874595
O        7.53332000       3.16172000       3.70600000       1.72920386      -1.64911035      -0.42402684
O        2.38512000       3.00450000       3.49305000       0.68031883      -1.27764935      -0.50898117
O        9.25617000       2.93690000       0.98090000       0.45013577       0.00431396      -1.47021541
O        7.69548000       0.09755000       3.84789000       0.88170276       1.55408947      -0.83046004
O        4.32430000       0.06382000       1.00607000      -0.82477165       1.07869602       2.23745250
Zn       2.46625000       2.68222000       1.52297000       0.86977899       0.96765339      -0.12895427
Zn       9.37586000       2.92289000       2.92783000      -1.14363616      -1.45550445      -0.09414070
Zn       7.60202000       0.04047000       1.80199000       1.22044787      -0.45279413       0.36824865
Zn       4.32239000       5.81522000       3.25175000       0.44104736       0.20081492      -0.25685273
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.26004227 magmom=12.0001619 free_energy=-166.26403783 stress="-0.009139294769317359 -0.015012050012307857 -0.022504403061378138 -0.015012050012307857 -0.007213519502131535 0.005871993529216776 -0.022504403061378138 0.005871993529216776 -0.0021440479067062917" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95855000       5.64203000       2.15355000      -1.71376686       0.82722351      -1.22696650
Cr       5.92786000       3.02116000       2.35369000       2.95092470      -0.08830713       2.97630539
Cr      11.86504000       1.57017000       4.56686000      -1.08059520      -1.43337040      -0.67190154
Cr      11.70690000       4.24940000       4.45764000       1.56263651       0.46961328       0.42343009
Cr       5.21807000       4.69493000       0.06592000      -1.38059263      -1.81744461       1.03334254
Cr       5.14762000       1.55876000       0.15851000      -0.03735404      -0.87020370      -1.13680842
O        1.42082000       1.18184000       0.96400000       0.88448669       0.75624775      -0.09861966
O       10.25543000       4.48221000       3.35937000       0.10956256      -0.05344895      -0.35294482
O       10.41234000       1.33010000       3.29836000       0.55811024      -0.51820842      -0.35599909
O        1.40504000       4.23681000       0.92656000      -0.09184239       0.73621830       0.93757638
O        6.62975000       4.35474000       1.14992000       0.10124698      -0.56845947       0.54585888
O        5.39593000       1.63746000       3.78227000       0.23098286       0.98885789      -0.80415223
O        5.49584000       4.32220000       3.65316000      -1.04319964       0.76598969      -0.80841702
O        6.61824000       1.57232000       1.34404000      -0.23559331       0.58812042       0.18713727
O        9.38200000       5.83694000       0.79562000      -0.28995577      -0.88969454       2.66051563
O        2.34209000       5.73396000       3.50817000       1.38984400       0.50276392      -1.50313215
O        4.44416000       2.82260000       1.32363000      -1.01010350       1.36848593      -0.97924158
O        7.55537000       3.12740000       3.52317000      -0.16293926      -0.66174412       0.76166250
O        2.49010000       2.85433000       3.37172000      -0.88778665       0.79555722       1.90972084
O        9.16026000       2.91618000       0.87274000       0.76933261      -0.89707024      -0.36596856
O        7.79302000       0.22022000       3.83903000      -0.20561203       0.22500661      -1.02796182
O        4.25765000       5.83340000       1.16543000       1.26299720       0.71139253      -0.38280545
Zn       2.57640000       2.68983000       1.45244000      -1.16058397       0.42291063      -0.27732278
Zn       9.34114000       2.85181000       2.91354000      -0.09470968      -0.38374195      -0.50802943
Zn       7.64997000       5.84493000       1.84576000       0.85435609       0.32674238      -0.26839001
Zn       4.39729000       0.13460000       3.37444000      -1.27984550      -1.30343652      -0.66688845
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.32867255 magmom=11.9995807 free_energy=-166.32949417 stress="-0.023616245923690365 -0.007622770967598931 -0.010252524357644155 -0.007622770967598931 -0.01697366846260749 -0.002894724613871984 -0.010252524357644155 -0.002894724613871984 -0.004953386834491001" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88450000       5.75971000       2.20144000      -0.43746099      -0.06632288       0.03268647
Cr       5.91981000       3.03539000       2.38874000       0.88475593       0.07612836      -0.28881537
Cr      11.83248000       1.52744000       4.56093000      -0.28021172      -4.33070224       1.28986363
Cr      11.74469000       4.16883000       4.47505000       0.64367875       2.41412231      -0.28667130
Cr       6.96415000       4.67948000       4.59034000      -0.44436951      -1.79762107       1.29941228
Cr       5.15845000       1.48674000       0.11198000      -0.53347150       1.06983814       1.86369122
O        1.44154000       1.23374000       0.88887000       0.89424914       0.23185893       0.74771723
O       10.21100000       4.54768000       3.43418000       0.80617170      -1.13016793       0.74049470
O       10.48737000       1.31105000       3.34740000      -1.01256514      -0.00321101      -0.92219183
O        1.23139000       4.32596000       1.18724000       1.34931929      -1.33867362      -0.80782168
O        6.58667000       4.29786000       1.12723000       0.05059136       0.51672538       0.99987881
O        5.39669000       1.86248000       3.74888000      -1.23833139      -1.28014738      -1.06387003
O        5.35847000       4.42646000       3.67979000       0.63872397       0.11738158      -0.17442856
O        6.59548000       1.65675000       1.15827000       0.96558355      -0.21780460       1.26314179
O        9.40200000       5.67012000       1.15792000       0.94576340       0.66111648      -1.55437853
O        2.44467000       5.73408000       3.47797000      -0.52737305      -0.00529367      -0.34996515
O        4.44588000       2.92192000       1.18496000       0.07246600       1.30471563       0.22303790
O        7.50808000       2.93341000       3.50425000       0.63008334       1.10995821       0.19290896
O        2.46669000       2.74463000       3.57036000       0.62238953       2.68142542      -1.34557626
O        9.18199000       2.78175000       0.78525000      -0.39427850      -0.00485783       1.62398770
O        7.78607000       0.23121000       3.70559000      -0.54917985      -1.46122102       0.46628211
O        4.39724000       0.10616000       1.24881000       0.69989424       0.52892754      -1.89692885
Zn       2.61929000       2.72621000       1.37238000      -1.47553820       0.48849971       0.40165848
Zn       9.30018000       2.75446000       2.87161000       0.45674262       0.62869883      -0.24341198
Zn       7.72816000       5.81622000       1.86858000      -1.52464384       0.15765677      -1.42731778
Zn       4.41303000       0.24534000       3.46135000      -1.24298913      -0.35103006      -0.78338396
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.99202526 magmom=11.9996971 free_energy=-165.99304208 stress="-0.044596153983524664 -0.015290818067091348 -0.01698572639039722 -0.015290818067091348 -0.035367633676807675 0.003634313042898198 -0.01698572639039722 0.003634313042898198 -0.037320723067437736" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.98710000       5.81296000       2.25599000       2.26673381      -2.11964854      -0.26627760
Cr       5.97533000       3.06918000       2.40453000      -0.68993969      -0.04964663      -1.33688444
Cr      11.80442000       1.36185000       4.57380000       1.18257954       0.97928644       1.22555321
Cr      11.83483000       4.15244000       4.50506000       0.94020448       0.55389467       1.59766988
Cr       6.91216000       4.57732000       4.57653000       0.32610285      -0.87825630       1.30761810
Cr       5.17956000       1.45418000       0.12233000       1.21103193       4.84345558      -1.71652581
O        1.51750000       1.29816000       0.94027000      -0.73268623      -1.45437483      -0.02945326
O       10.37254000       4.43608000       3.63804000      -1.89306747       0.26432235      -1.45985147
O       10.43144000       1.30513000       3.33442000      -0.46967994       0.03435524       0.62168945
O        1.22997000       4.27719000       1.25272000       1.05089287       0.12811420      -0.24412399
O        6.51903000       4.36096000       1.24065000       1.43656036       0.95759500       0.10982219
O        5.25158000       1.87090000       3.60063000       1.15155992       0.30681233       0.78823911
O        5.36443000       4.53555000       3.65117000      -0.37190477      -0.59341036      -0.40462319
O        6.66431000       1.72152000       1.20160000       0.26628508      -0.45499351       0.29902471
O        9.50613000       5.65460000       1.22015000      -1.69789855       0.94133231      -2.29443773
O        2.42711000       5.74154000       3.36673000       0.18224119       0.17925564       1.15273193
O        4.51010000       3.21724000       1.09637000      -1.68230445      -2.07565803       1.12506067
O        7.49064000       2.96485000       3.56437000       1.20129441       0.48004189      -0.44177277
O        2.51126000       2.93619000       3.57526000      -0.22250470      -1.70392785      -0.47361827
O        9.17193000       2.63381000       0.98988000       1.11994894       0.23958783      -2.37236774
O        7.65103000       0.08111000       3.68343000       1.15395026       0.70989041      -0.56240810
O        4.63195000       0.19988000       1.01027000      -3.15776009      -2.65862502       3.07484810
Zn       2.58754000       2.80110000       1.31196000       0.33162229       1.14378094       0.55224158
Zn       9.28113000       2.69249000       2.82006000      -0.16301209       1.35812633       1.41675309
Zn       7.73240000       5.79753000       1.80961000      -1.17668334       0.48228759      -1.07259100
Zn       4.36153000       0.32377000       3.50610000      -1.56356660      -1.61359769      -0.59631667
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.62534341 magmom=12.0000348 free_energy=-165.63120646 stress="-0.03196875581321677 -0.005375818288809724 0.0004688206345346268 -0.005375818288809724 -0.02665996427327221 -0.004062657983830693 0.0004688206345346268 -0.004062657983830693 -0.01942343081030683" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88029000       5.76307000       2.29547000      -1.58314651      -1.12256726       0.63910881
Cr       6.01772000       3.11994000       2.34940000      -0.66804497      -0.78880104       1.24158562
Cr      11.84090000       1.25131000       4.65732000       1.27367114       3.43596854      -3.24255688
Cr       1.80266000       4.10346000       4.59452000      -1.81562792      -0.27290413      -2.78605889
Cr       6.85738000       4.45972000       4.65584000      -0.08525170       4.51678972       0.39353290
Cr       5.25569000       1.58298000       0.10568000      -1.63401070      -2.66714169      -0.14757088
O        1.51479000       1.12820000       1.02668000       0.46580640       0.92657720      -0.76742986
O       10.38658000       4.31983000       3.70264000      -0.43138801       0.22941534      -1.79517549
O       10.30766000       1.25261000       3.41608000       1.14788054      -1.02181844      -0.16472697
O        1.35204000       4.31441000       1.14016000       0.43383125       0.89577901       1.01681537
O        6.56788000       4.48485000       1.32351000      -0.87529419      -1.60056708      -1.49468389
O        5.33657000       1.89763000       3.60259000       0.26160716      -0.67998916       0.70807150
O        5.37227000       4.51645000       3.57584000      -0.31339563      -0.33900642       0.23396391
O        6.69259000       1.72825000       1.30036000       0.14355972       0.04775994      -0.36005258
O        9.37846000       5.77628000       0.90743000       0.31660361      -2.35520980       3.28847605
O        2.39989000       5.71813000       3.44907000       0.05262487      -0.20567535       0.32910518
O        4.39118000       3.13808000       1.20520000       1.58438349      -1.12624791      -0.18730299
O        7.63342000       3.12548000       3.55810000      -0.89827926      -0.93376452      -0.10120333
O        2.53106000       2.95238000       3.46637000      -0.13621587      -1.32209644       0.46017798
O        9.36888000       2.60553000       0.85805000      -0.11699907       1.16890623       1.39121184
O        7.64325000       0.09564000       3.69514000       0.27089749       0.12954137      -0.08230911
O        4.43561000       0.02102000       1.03305000      -0.07629675       1.69212327       0.08161935
Zn       2.55265000       2.92037000       1.27902000      -0.27616395      -1.30310492       0.88148092
Zn       9.26753000       2.70010000       2.81617000       1.35441183       0.89677186       0.19750441
Zn       7.67589000       5.81965000       1.68241000       0.29876461       2.02360397       1.01179729
Zn       4.22586000       0.33115000       3.52107000       1.30607242      -0.22434231      -0.74538028
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.13857182 magmom=11.9997417 free_energy=-166.14737568 stress="-0.03403770555756196 0.0115006549907085 -0.007670950942888706 0.0115006549907085 -0.027316175590021443 -0.011767258069579243 -0.007670950942888706 -0.011767258069579243 -0.021356289559958108" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.03332000       5.66751000       2.35927000      -1.74486049      -0.18103942      -1.21277628
Cr       6.02531000       3.13385000       2.36962000       0.00938537      -1.02402205       1.76124249
Cr       1.75808000       1.28413000       4.61956000      -0.28952711      -0.13753280       1.27656108
Cr       1.85766000       4.01319000       4.52322000      -1.30477797       2.35885068      -0.68288621
Cr       5.01248000       4.59916000       0.11757000      -0.04771255       0.23071930      -0.47155982
Cr       5.26992000       1.56488000       0.06302000      -1.39330901      -0.28142939       0.28325743
O        1.60409000       1.11518000       1.02031000      -0.35288649       1.10679545      -0.22033579
O       10.41280000       4.26723000       3.47802000       0.61631200      -0.11587053       0.00353247
O       10.40559000       1.04716000       3.49588000      -0.92204492       2.12371027      -0.26529786
O        1.43613000       4.52381000       1.05751000       1.16783478      -1.82237609      -0.67057743
O        6.51938000       4.35161000       1.11596000       1.32410314       1.03603363       0.20772436
O        5.54711000       1.84620000       3.76722000      -2.53197902      -0.96598247      -1.13617311
O        5.34399000       4.40618000       3.54346000      -0.50482755       0.85266684       0.00912018
O        6.64359000       1.71726000       1.31799000       0.87742133      -0.43281889       0.10453838
O        9.40186000       5.60978000       1.05692000       0.94057550       0.55433562       0.72847252
O        2.35614000       5.60036000       3.55222000       0.96103817       0.55910714      -1.13284622
O        4.49575000       2.81669000       1.32240000      -1.64084656       1.84821360      -0.61300624
O        7.58625000       3.15806000       3.54832000       0.52350004      -0.38422640       0.20069780
O        2.50825000       2.73635000       3.45450000       0.13787031      -0.51003311       0.17810731
O        9.53775000       2.78104000       0.93555000      -0.74839082      -2.23778143       0.54456830
O        7.63005000       0.22534000       3.78824000       0.84067223      -1.56330700      -1.70007198
O        4.24834000       0.06642000       1.00568000       0.46426424       0.49408711       0.98403279
Zn       2.50749000       2.97947000       1.28886000       0.78161052      -1.40141294       0.62198603
Zn       9.32303000       2.75691000       2.83219000       0.40060488      -0.00039620       0.82756144
Zn       7.60828000       0.08730000       1.58573000      -0.00987072      -0.29078715       0.58526959
Zn       4.14074000       0.31136000       3.50131000       2.44584068       0.18449621      -0.21114124
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.09747718 magmom=11.9998013 free_energy=-165.10840982 stress="-0.031331318057140886 -0.00418104390179852 -0.04133164193029773 -0.00418104390179852 -0.03168465586812288 0.01665242177025281 -0.04133164193029773 0.01665242177025281 0.005643787540405483" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95477000       5.60442000       2.35613000       2.42590341       2.21944433      -1.13015420
Cr       6.00681000       3.08966000       2.47351000      -0.96439142      -0.30851525      -1.16377823
Cr       1.83115000       1.33373000       4.61793000      -0.86992962      -2.22193135       0.85900681
Cr       1.83438000       3.96932000       4.42304000       1.42405499       1.50137148       3.33095070
Cr       4.94475000       4.77604000       0.20431000       1.33509790      -3.61245539      -0.82245319
Cr       5.21650000       1.50662000       0.03233000      -0.60915888       1.55095804      -0.02547783
O        1.62416000       1.29458000       0.96093000      -1.00093527      -1.36052817       0.38873211
O       10.59300000       4.19313000       3.30953000      -1.47503307      -0.49788983       0.74998289
O       10.36119000       1.17904000       3.50185000       0.67118529      -0.59870419       0.11257323
O        1.58456000       4.48180000       0.88475000      -0.62583842       0.52779245       0.25012919
O        6.59600000       4.36249000       0.93682000      -0.25839844       0.26685348       1.79646643
O        5.39569000       1.64307000       3.74414000       0.73427609       1.61099787      -0.86823350
O        5.33396000       4.43104000       3.57187000       0.48886816       0.12036735      -0.13287770
O        6.61933000       1.69645000       1.27596000      -0.25919242       0.93229089       0.07678282
O        9.52054000       5.51142000       1.34054000      -2.97758396       0.91112754      -3.07882966
O        2.40687000       5.53884000       3.45057000       0.01128118       0.98392290      -0.13019138
O        4.47167000       2.84363000       1.31959000      -0.77846338       1.60498435      -0.63520077
O        7.51667000       3.06689000       3.59085000       1.20778086      -0.23714150      -0.02663088
O        2.53044000       2.50793000       3.44480000       0.11236551       1.17730777      -0.28371627
O        9.54603000       2.73557000       1.03945000      -0.11083741      -0.42926463      -1.99646644
O        7.66941000       0.12035000       3.70067000      -0.52409328       0.52555457       0.04536991
O        4.20926000       0.20952000       1.09639000       0.45355401      -0.06753968       0.90363734
Zn       2.49045000       2.95330000       1.33628000       1.28229667      -1.02838131       0.64224655
Zn       9.40947000       2.79880000       2.89938000      -1.45253420      -0.73400696       0.94581523
Zn       7.56571000       0.17637000       1.52367000       1.43226805      -1.90437958       0.62491017
Zn       4.17401000       0.30380000       3.47635000       0.32745767      -0.93223519      -0.43259330
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.79051575 magmom=11.9999467 free_energy=-165.80211075 stress="-0.049462904083839195 -0.019078237944039785 -0.03087963100179074 -0.019078237944039785 -0.017342933063225985 0.0220621291442577 -0.03087963100179074 0.0220621291442577 -0.0009467566124155492" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95534000       5.67258000       2.25818000       0.18418221       0.02927045       0.39518097
Cr       5.93437000       3.03278000       2.50588000       0.74523282       2.33213645      -2.49946190
Cr       1.83793000       1.32158000       4.64888000      -2.47646240      -2.94442285      -2.84070488
Cr       1.88670000       3.93189000       4.47545000      -0.05654092       2.06976917      -0.17334134
Cr       4.96875000       4.82991000       0.25144000       0.89836768      -0.89485507       1.06557570
Cr       5.14042000       1.51331000       0.01709000      -0.09722214       0.64215244       0.14108662
O        1.46957000       1.22705000       0.99927000       1.97400075      -0.30167546       1.13738724
O       10.64609000       4.15648000       3.34417000      -1.00324584       1.08099295      -0.77732473
O       10.43128000       1.20037000       3.49877000      -0.10765743      -0.72844558      -0.76223776
O        1.55721000       4.45529000       0.74804000       0.21285996      -0.03580388       1.18598354
O        6.52875000       4.42507000       1.09739000      -0.06428350       0.14536726       0.43107217
O        5.35197000       1.76357000       3.52723000      -1.05961880      -1.79366670       1.78583075
O        5.48648000       4.47944000       3.63167000      -1.01101795       0.07694844      -0.76250399
O        6.52210000       1.81142000       1.21289000       1.55856809      -0.95217427       0.59742960
O        9.33093000       5.60672000       1.15684000       2.43422731       0.15140938      -0.92103654
O        2.39463000       5.61895000       3.33892000       0.22233381       0.13439522       0.91926536
O        4.40310000       3.23857000       1.17193000      -0.05480053      -0.81009495       0.24621144
O        7.56356000       2.87243000       3.61929000       0.45502917       1.15881803      -1.50129768
O        2.61999000       2.56271000       3.37151000      -0.19441317       0.56443009       1.26985786
O        9.44197000       2.65286000       0.84654000      -0.44984358       1.09293411       1.26500841
O        7.61113000       0.00559000       3.64746000       0.00720386       1.02450751       0.23532677
O        4.30183000       0.26001000       1.26828000      -0.10152927      -0.68548285      -0.48998784
Zn       2.52525000       2.86895000       1.41941000       0.04524349      -0.10129841       0.17137266
Zn       9.42499000       2.79163000       3.01679000      -1.14416203      -0.68030088      -0.15548064
Zn       7.58658000       0.17771000       1.49249000      -1.09010126       0.24929487       0.67568201
Zn       4.23222000       0.24885000       3.43597000       0.17364966      -0.82420546      -0.63889381
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.05579113 magmom=11.9999556 free_energy=-165.07143501 stress="-0.03281379090012496 -0.016528291947474162 0.0024944349194188416 -0.016528291947474162 -0.055614642226840316 0.014393047371072961 0.0024944349194188416 0.014393047371072961 -0.027676250130187898" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96720000       5.75465000       2.16848000       1.24833082      -1.94721476       0.60269993
Cr       5.89278000       3.09175000       2.40781000       0.74689686      -1.04312698       1.06137251
Cr       1.73987000       1.24905000       4.55555000       1.38037331       2.06987706      -0.68765913
Cr       1.92330000       3.91268000       4.51596000      -2.77761860       2.42375294      -0.01982904
Cr       5.04845000       4.85870000       0.30526000      -0.93720587      -1.91824372      -1.54437027
Cr       6.85418000       1.56444000       4.65794000      -0.05173482       1.64708746      -0.40991830
O        1.60847000       1.13448000       1.14924000      -0.05094180       1.14244492      -1.89328218
O       10.59940000       4.33737000       3.29751000      -0.81497230      -1.70669981       0.26227792
O       10.47129000       1.09894000       3.36073000      -2.34942122       2.11622721       0.44246840
O        1.52426000       4.40716000       0.83929000       0.72956301      -0.38409018       0.79058322
O        6.43582000       4.51304000       1.34789000       2.00338501       0.11280804      -1.18682035
O        5.28260000       1.71990000       3.64029000      -0.05693256       0.62269867       0.13964980
O        5.53483000       4.48763000       3.62026000      -0.79790930      -0.08038032       0.17932157
O        6.54785000       1.77665000       1.18122000      -0.08978586       0.18010475       0.22074862
O        9.45608000       5.72618000       0.81869000      -1.41815405      -1.85374101       3.19440240
O        2.38410000       5.68848000       3.38846000       0.99987132      -0.55805026      -0.10965302
O        4.34124000       3.38562000       1.12323000       0.11481357      -2.60894391       1.28761419
O        7.57630000       2.78583000       3.43713000      -0.85229803       1.27751651       0.09835855
O        2.68676000       2.74814000       3.48346000      -0.03611693      -1.41419344      -0.14542550
O        9.24418000       2.76248000       0.92583000       1.58876233       0.01571833      -0.88493720
O        7.51457000       0.15603000       3.71864000       1.20553032       0.38898772      -0.65249071
O        4.39942000       0.23767000       1.30333000      -0.99529431       0.95725869      -0.00210613
Zn       2.56491000       2.77016000       1.51474000      -0.44170262       0.25463537      -0.27606264
Zn       9.39686000       2.74587000       3.11565000       0.85436929       0.42144228      -0.79976708
Zn       7.58418000       0.17613000       1.49482000       1.01363940       0.32118022       0.53177963
Zn       4.28577000       0.13830000       3.36396000      -0.21544696      -0.43705580      -0.19895518
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.75725161 magmom=12.0000106 free_energy=-165.75871776 stress="-0.026969162612312164 0.0004330680968578518 -0.015363143813513823 0.0004330680968578518 -0.0283650518113964 0.007492009017087263 -0.015363143813513823 0.007492009017087263 -0.0030633104716940333" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87046000       5.75166000       2.10200000       1.02972248      -0.69258408       1.16463064
Cr       5.90826000       3.13488000       2.34642000       0.77641419      -1.22149519       1.78464732
Cr       1.69472000       1.29513000       4.45086000       0.82829400      -0.30419323       0.92336066
Cr       1.79448000       3.96022000       4.55874000       0.72418109       2.77366514      -0.41141138
Cr       5.05667000       4.85999000       0.27381000      -0.24981388      -1.52275282      -0.77782694
Cr       6.82646000       1.67111000       4.62719000      -0.30536053      -0.08088087       0.14390163
O        1.67545000       1.16638000       0.99986000      -2.03290240      -1.00391355       0.02152963
O       10.51734000       4.30910000       3.29947000      -0.08100318      -0.25603915       0.36333604
O       10.26906000       1.24340000       3.29671000       2.33688465      -3.06407005       0.26347670
O        1.52657000       4.27155000       1.03922000      -0.47891827       0.12838298      -0.54782744
O        6.58569000       4.54055000       1.31849000      -0.91011288      -0.80501077      -1.50377983
O        5.22017000       1.70240000       3.85186000       0.00419128       0.57963025      -1.77527159
O        5.46976000       4.42463000       3.66764000       0.06379725      -0.08545429       0.10012765
O        6.52340000       1.77503000       1.15610000       0.63380244       0.42906079       0.60881772
O        9.47216000       5.60609000       0.97384000      -0.24622283       0.79230871      -0.24770077
O        2.46157000       5.65276000       3.45010000      -1.25947858      -0.11731144      -0.32849812
O        4.42714000       3.08652000       1.27139000      -0.83569426       1.14866499      -1.08769569
O        7.42986000       2.90593000       3.33062000       2.60946622       0.89434620       1.41222308
O        2.69983000       2.74073000       3.59962000      -0.36303129       0.12879065      -0.70058535
O        9.35971000       2.89002000       0.88012000      -0.92710404      -1.39725780       0.97511088
O        7.61922000       0.32032000       3.72108000      -0.25330691      -0.98066166      -0.03133224
O        4.33381000       0.31971000       1.24426000       0.24340192      -0.74204642      -0.25850477
Zn       2.57813000       2.69061000       1.59648000      -0.13796239       0.64664615      -0.01720062
Zn       9.38871000       2.73336000       3.16575000      -2.07441393       2.79458249      -0.80188669
Zn       7.62610000       0.20196000       1.53034000       0.86656120       0.95057609       0.80953649
Zn       4.33300000       0.01492000       3.28314000       0.03860865       1.00701687      -0.08117701
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.08506274 magmom=11.9998982 free_energy=-166.0868583 stress="-0.054631729525733946 0.004775718114136147 -0.033515349714183025 0.004775718114136147 -0.014534556014412666 -0.0004391384138714303 -0.033515349714183025 -0.0004391384138714303 -0.013280297136888544" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.99160000       5.69790000       2.08880000      -1.69182365      -1.51796100       0.44466082
Cr       5.98518000       3.12922000       2.39245000       0.30951254      -0.59341741      -0.66909872
Cr       1.70459000       1.36114000       4.38580000      -0.75456088      -0.69734435       2.28606631
Cr      11.82913000       4.13595000       4.58629000       0.47183773      -0.41862067       1.55928022
Cr       5.04278000       4.80742000       0.17779000       1.10792085      -0.90368297      -0.11975711
Cr       6.80826000       1.75155000       4.59300000       0.82139906      -2.34925530       1.37602957
O        1.40574000       1.06090000       0.84833000       1.78247223       0.88956632       1.11861134
O       10.51753000       4.26094000       3.45605000      -1.12176713       0.22030537      -0.99883007
O       10.40558000       1.04668000       3.35241000      -0.70416084       1.04258553       0.25881477
O        1.37490000       4.18271000       1.10482000       1.45549679      -0.28936768       0.18254825
O        6.56543000       4.40699000       1.00663000       1.14315547       0.75818408       1.83144016
O        5.23460000       1.81331000       3.76739000      -0.13848366      -0.56554806      -1.62158042
O        5.44274000       4.32829000       3.77114000      -1.42024858       0.62727642      -1.72041985
O        6.53890000       1.82494000       1.18719000       0.89938414      -0.87671621       0.64381530
O        9.43825000       5.55439000       1.20049000       0.51029685       0.22192042      -1.56195189
O        2.37470000       5.61775000       3.41736000       2.00519508       0.25517036      -0.34571265
O        4.47559000       3.00408000       1.23657000      -1.64014102       1.57099019       0.40292343
O        7.57195000       3.15376000       3.52147000      -1.28227012       0.18497394       0.03999240
O        2.58085000       2.66341000       3.59187000      -0.09372782       1.20667638      -0.56473976
O        9.38884000       2.68666000       0.96186000      -0.26889042      -0.19493111      -0.36862617
O        7.64672000       0.29060000       3.77730000      -0.47342725       0.46252374      -0.98980804
O        4.29780000       0.26885000       1.09480000      -0.21747616       0.25705054       1.20805313
Zn       2.56694000       2.63910000       1.67132000      -0.33124609       0.30298471      -1.26993434
Zn       9.31893000       2.82438000       3.16444000       1.36128958      -0.77412223      -1.23888529
Zn       7.71139000       0.27179000       1.60346000      -1.12880357      -0.05017246       0.38530376
Zn       4.37046000       5.77953000       3.19595000      -0.60093313       1.23093147      -0.26819515
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.69675616 magmom=11.9998696 free_energy=-165.71281901 stress="-0.02202481820785785 0.018377828048257088 -0.012805293738311926 0.018377828048257088 -0.025403130554780842 -0.01375362527072521 -0.012805293738311926 -0.01375362527072521 -0.01605592372653351" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.03612000       5.56342000       2.11836000      -0.87594357       0.92043318       0.53932899
Cr       6.07351000       3.08018000       2.42553000      -2.71252395       0.91025690      -2.14330258
Cr       1.69665000       1.41346000       4.43295000       1.19679512      -1.44975369       0.82755267
Cr       9.98415000       4.25107000       0.04012000       1.14316082      -2.88590636      -1.78368959
Cr       5.08231000       4.74904000       0.06964000      -0.75891107       0.27390084       2.06374217
Cr       6.83134000       1.72507000       4.63162000      -0.81015775      -0.56535627       2.62270345
O        1.40838000       1.10102000       0.92402000       1.16489829      -0.12247398       0.77615418
O       10.41471000       4.30929000       3.47999000       0.32636777       0.67606165      -0.22665927
O       10.44459000       1.02527000       3.46996000      -1.14554703       0.47582666      -0.69250450
O        1.39022000       4.11000000       1.10892000       0.43989591      -0.00887056      -0.25584771
O        6.58886000       4.38670000       1.02914000       0.61738770       0.78463016       1.61763349
O        5.26283000       1.79426000       3.43487000       0.50738679      -0.90913466       0.93852219
O        5.32801000       4.34770000       3.67788000       1.04812055      -0.44655602      -0.31675038
O        6.63802000       1.72839000       1.24936000      -0.57280514       0.93235965      -0.75443826
O        9.48823000       5.56806000       1.15166000      -0.89050625       1.22699645       0.41975975
O        2.51858000       5.62544000       3.33719000      -1.17015778       0.07639664       1.02667098
O        4.32918000       3.20079000       1.21766000       1.24060259      -0.61419782      -0.01577488
O        7.52587000       3.33051000       3.69058000       0.85671985      -2.29381952      -2.24425998
O        2.41782000       2.73975000       3.52420000      -0.15564281       0.66899648       1.37258890
O        9.34834000       2.44673000       1.02922000      -0.68500718       2.49337262       0.67666197
O        7.52875000       0.24671000       3.70532000       0.68575391       0.16871756      -1.29794114
O        4.29929000       0.20279000       1.07020000       0.25735051       0.53732551      -0.21297066
Zn       2.53380000       2.60127000       1.67236000       0.23802614       0.01225951      -1.48967907
Zn       9.30232000       2.88032000       3.09943000       0.23968558      -1.30853233      -0.76234032
Zn       7.74824000       0.33867000       1.69337000      -0.06218819      -1.33051752       0.17152094
Zn       4.37849000       5.77502000       3.09663000      -0.12276080       1.77758492      -0.85668134
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.4220317 magmom=12.0000278 free_energy=-166.42961487 stress="-0.012569644905905746 0.00038507338204195075 0.006814559842065573 0.00038507338204195075 -0.024025108973803347 -0.009642803102622829 0.006814559842065573 -0.009642803102622829 -0.03401411546798674" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.02498000       5.44387000       2.17630000      -0.58738585       3.19562948       0.11504432
Cr       6.04124000       3.05450000       2.36124000      -1.07219643       1.13328829      -0.60938480
Cr      11.86584000       1.42583000       4.54955000      -0.65490308      -1.67874780       0.35020852
Cr       9.98094000       4.20198000       0.10740000      -0.50167235       0.47622632      -1.19705307
Cr       5.10613000       4.70935000       0.03883000       1.00102923      -1.25599448      -1.23720504
Cr       5.04966000       1.65152000       0.12158000       0.44289230       0.77335820      -2.38452798
O        1.57891000       1.07875000       1.12684000      -1.11101572      -0.72930395      -0.58949058
O       10.35119000       4.47309000       3.44719000      -0.39796476      -1.10455019       0.94601349
O       10.35078000       1.18323000       3.53418000       0.54486971       0.17827892      -0.16558881
O        1.47112000       4.13163000       1.06351000       0.41798204      -0.01615329       0.03051187
O        6.61361000       4.50713000       1.37777000      -0.16909427       0.67260631      -1.61784127
O        5.40027000       1.61568000       3.31443000      -0.40575457       0.37936327       1.51802129
O        5.41488000       4.33569000       3.55810000      -0.88273600       0.68573665       1.11211734
O        6.56444000       1.77497000       1.09101000       1.03950125      -0.29977289      -0.28830576
O        9.46417000       5.75557000       1.10689000       0.84457774      -0.55461336      -0.05632420
O        2.44460000       5.65038000       3.42077000       0.44429761       0.13338015       0.65196262
O        4.44037000       3.25976000       1.20543000      -1.12748494      -1.32309565       0.19632407
O        7.50177000       3.09663000       3.52234000       0.93635050      -0.09554714       1.35910318
O        2.25308000       2.89016000       3.66128000       1.29803870      -0.80497812      -1.19086416
O        9.26222000       2.63366000       1.10201000       0.30863747       1.11800921      -0.92447766
O        7.46046000       0.24817000       3.58186000       0.60439711      -0.48300948       2.21746251
O        4.36487000       0.28028000       0.98615000      -1.41912645      -0.48956125       1.47416113
Zn       2.51415000       2.57293000       1.59953000       1.22090588       1.21555220       0.52163884
Zn       9.32538000       2.86479000       2.98906000       0.52643405      -0.57814135       0.63173748
Zn       7.76534000       0.34836000       1.77947000      -0.83501062      -0.41170693      -1.24102066
Zn       4.38215000       0.01247000       2.95923000      -0.46556855      -0.13625313       0.37777730
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.80947226 magmom=11.9999069 free_energy=-165.80954237 stress="-0.02269437554384266 -0.021433649770056615 -0.006109167193509956 -0.021433649770056615 -0.022245395343619287 0.01458964160164083 -0.006109167193509956 0.01458964160164083 -0.041105227223398016" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.98257000       5.46582000       2.24314000       0.16710970       2.07652893       0.79367870
Cr       5.96469000       3.07924000       2.28513000       1.61788184      -0.24714103       1.93932871
Cr      11.81210000       1.39709000       4.64825000       1.61003168       0.30857709      -1.17996517
Cr       9.97501000       4.15230000       0.09147000       2.69943698       3.43614717      -2.96508653
Cr       6.92051000       4.63569000       4.65810000      -1.08040125      -1.00979140       0.72390819
Cr       5.03916000       1.60574000       0.13998000      -0.05067549      -0.81671272      -1.39829837
O        1.55295000       0.98823000       1.20651000       0.04548786       2.13711760      -0.58356275
O       10.31595000       4.48881000       3.57503000      -0.56995625      -0.59913861      -0.37045638
O       10.43002000       1.38817000       3.61318000      -1.24549049      -1.21003760      -1.10046002
O        1.54283000       4.25680000       1.04911000      -0.64095443      -0.91833793      -0.00073115
O        6.51135000       4.65587000       1.40284000      -0.00584890      -0.86041596      -0.73389060
O        5.47866000       1.60691000       3.46339000      -1.03441285       0.76926599      -0.78991625
O        5.43609000       4.38088000       3.64081000      -0.80679626      -0.11180880      -0.47108603
O        6.66494000       1.84688000       0.91157000       0.49507987      -0.06440012       1.98190193
O        9.55710000       0.01456000       1.15907000      -1.91014887      -1.36768403       1.04129267
O        2.33838000       5.70111000       3.57589000       1.51328370      -0.15886430      -0.20362344
O        4.39902000       3.08186000       1.19025000      -0.40462092       0.39834086       0.02521544
O        7.55423000       2.85239000       3.47277000      -0.48460775       1.89478369      -0.01226332
O        2.36282000       2.81929000       3.61150000       0.55215959      -0.48973233       0.59247862
O        9.23491000       2.98223000       1.02463000      -0.79393938      -3.06668362       1.59089981
O        7.54150000       0.18028000       3.82864000       1.78355351      -0.00711082      -2.26856810
O        4.25220000       0.19104000       1.03319000      -0.10378210       0.03742374      -0.80519219
Zn       2.54512000       2.59276000       1.54876000      -0.35294818       0.37649269       0.62561221
Zn       9.38326000       2.81211000       2.91146000       0.13860577       0.34973425       1.23585850
Zn       7.74333000       0.32627000       1.81492000      -0.70239766      -0.20367191      -0.17121550
Zn       4.36834000       0.09755000       2.84901000      -0.43564972      -0.65288083       2.50414101
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.21766873 magmom=11.9999842 free_energy=-166.22183106 stress="0.001045952330251354 -0.009739227565440706 -0.03627271491515201 -0.009739227565440706 0.01956748937850935 0.005650974569507338 -0.03627271491515201 0.005650974569507338 -0.0038430001537068993" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95351000       5.59815000       2.32260000      -0.92665844       1.52340676       0.20161927
Cr       5.95117000       3.08225000       2.30159000       0.79568205      -0.02302214       1.03655997
Cr      10.04506000       1.43035000       0.01676000       0.79099113      -0.24341004       0.48472379
Cr      11.84173000       4.21197000       4.60549000       0.46144554      -0.19581156       1.68955424
Cr       6.91843000       4.52588000       4.64809000      -1.22632247       0.39196846      -0.79013857
Cr       5.05185000       1.52753000       0.04245000       1.19722478      -0.86545003      -1.20993284
O        1.43410000       1.21524000       1.19609000      -0.62211574      -0.65121826       0.44862847
O       10.29792000       4.39620000       3.63986000       0.58991577       0.30787752      -0.96900498
O       10.42850000       1.33261000       3.57672000      -0.14064668      -1.36387198      -0.39044790
O        1.46227000       4.32776000       1.13993000       0.03412815      -0.91679116       0.17882930
O        6.39348000       4.63144000       1.21055000       1.50424011      -0.56276989       1.83127133
O        5.40231000       1.76910000       3.54786000      -0.99497052      -1.45559825      -0.64044916
O        5.36266000       4.42828000       3.67218000      -0.61512443      -0.05443764      -1.84382284
O        6.82925000       1.89301000       1.09120000      -2.06232908      -0.42945088       0.66180989
O        9.45820000       5.71673000       1.34611000       0.36559040       0.03339083      -1.80561127
O        2.43250000       5.75454000       3.63342000       0.34724773      -0.56826200      -0.73097754
O        4.34960000       2.92952000       1.17243000       1.36454245       0.53656687      -0.14417842
O        7.47440000       2.98891000       3.48333000       1.30159503       0.76360528       0.68242402
O        2.61544000       2.63813000       3.63617000      -1.13260768       1.22312203       0.70486606
O        9.17164000       2.91027000       1.06814000       1.70451942      -0.14319172      -1.85249460
O        7.86347000       0.09000000       3.81560000      -1.62891740       0.97783394      -0.33820483
O        4.10355000       0.02475000       0.92849000       1.00356182       0.86241362       0.44982914
Zn       2.55807000       2.64031000       1.53303000      -0.71137382       0.88232708       0.68915195
Zn       9.44699000       2.77391000       2.89981000      -0.82536015       0.64989669       0.93325504
Zn       7.66740000       0.28985000       1.83652000      -0.47560978      -0.30755860      -0.14610734
Zn       4.33668000       0.15046000       2.85964000      -0.09864820      -0.37156492       0.86884784
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.70182115 magmom=11.999881 free_energy=-165.70275727 stress="-0.009105283206988612 0.011338556282845493 0.0164243992006702 0.011338556282845493 -0.04560743365704217 -0.00670648935361122 0.0164243992006702 -0.00670648935361122 -0.045110041278665004" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.05148000       5.76406000       2.40514000      -0.80079036      -1.94552712      -2.82446752
Cr       5.95967000       3.07280000       2.37605000      -0.68747848       0.61926038       0.21375341
Cr      10.08453000       1.49938000       0.04084000       0.15465281      -4.58239176      -0.48609423
Cr       1.82436000       4.22373000       4.51683000       0.10822640      -0.25026032       2.09065255
Cr       6.85043000       4.48762000       4.61244000       0.25492795       0.80382516       2.02084814
Cr       6.88735000       1.38269000       4.58537000      -0.17844632       2.67433349       0.08911920
O        1.21350000       1.35801000       1.24711000       2.99467123      -0.54461079       0.55501481
O       10.45839000       4.36889000       3.55157000      -0.23855377      -0.72988640       0.29204402
O       10.41562000       1.08425000       3.54268000      -1.41781176       2.61948196       1.09233858
O        1.32006000       4.31972000       1.29519000       1.47615438      -0.35860326      -0.49174668
O        6.45077000       4.44662000       1.25500000       0.57946585       1.26567616      -0.89008344
O        5.26058000       1.74806000       3.50926000       1.29053056      -0.50549381       1.21996710
O        5.30965000       4.45481000       3.44381000       0.02035926      -0.07187683       0.70491244
O        6.61464000       1.82040000       1.32201000       0.68485940      -2.19703300      -1.92122063
O        9.44087000       5.56959000       1.24640000      -0.35007528       1.17861061      -0.52387845
O        2.53093000       5.75232000       3.52436000      -0.81566553       0.17098255       0.05421313
O        4.52466000       2.90596000       1.13139000      -2.44070005       0.26689683      -0.45538502
O        7.55366000       3.21293000       3.55436000       1.40713753      -2.63011153      -1.41710557
O        2.67957000       2.69133000       3.76690000      -0.11168755       1.91448484      -1.86284656
O        9.34915000       2.73245000       0.89907000      -1.90042268       2.62827664       1.90049241
O        7.85744000       0.07322000       3.73574000      -0.84420618       0.39119832       0.23105847
O        4.19991000       0.07710000       0.79022000      -0.25001680      -0.41394020       1.80322050
Zn       2.53809000       2.73004000       1.55129000       0.55994086       0.67310776       0.22637831
Zn       9.47509000       2.76788000       2.93213000      -0.43173109       0.41719904       0.11270319
Zn       7.56116000       0.23326000       1.84409000       0.74158335      -1.11785431      -1.25402882
Zn       4.30580000       0.18571000       2.93206000       0.19507627      -0.27574437      -0.47985933
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.83760754 magmom=11.9999283 free_energy=-166.8476823 stress="-0.009557085624151931 -0.0010771161166602888 -0.010735444105663985 -0.0010771161166602888 -0.020001919360175452 0.008557626251688717 -0.010735444105663985 0.008557626251688717 -0.022527923714164334" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.95068000       5.78833000       2.37772000      -0.10598443      -0.80483537       0.41202176
Cr       5.95713000       3.07958000       2.42875000      -0.09612480      -1.29488515      -2.90644956
Cr      10.12129000       1.42094000       0.03415000      -0.26452131       0.44832533       0.27944641
Cr       1.94027000       4.20715000       4.56272000      -1.88439433       0.45986189       0.70563119
Cr       6.80244000       4.50713000       4.64557000       0.90378141      -0.84640002       1.50982948
Cr       6.92824000       1.38049000       4.53052000      -0.11864549       2.70917316       1.61115669
O        1.38597000       1.34503000       1.32438000      -0.02762067      -0.31974800      -1.15807466
O       10.61567000       4.28611000       3.52529000      -1.45852284       0.61475599      -0.45079992
O       10.26963000       1.23446000       3.68906000       0.91298221      -0.93757323      -0.99347893
O        1.37755000       4.31493000       1.25476000       0.91769081       1.20510636      -0.05142689
O        6.57009000       4.38224000       1.19705000      -0.57959572      -0.72579635      -0.71072444
O        5.37296000       1.66567000       3.62993000      -0.55558162       0.27321070      -0.74757359
O        5.29866000       4.43857000       3.39206000       0.27579913       0.14668478       1.37220210
O        6.40473000       1.51834000       1.21833000       0.67911954       1.62114255       0.73070931
O        9.46458000       5.69841000       1.05319000      -0.38008794       0.77351309       1.09147827
O        2.44527000       5.75348000       3.43700000       0.37342944       0.96434904       0.78294132
O        4.38235000       2.98806000       1.04735000       0.52815331       0.07550993       0.70858698
O        7.70073000       3.00568000       3.46071000      -2.72608338       0.14732674       0.64473881
O        2.67657000       2.92862000       3.59337000       0.12690375      -1.77885569       0.13003342
O        9.31119000       2.87099000       0.96578000       1.07733709      -0.91542146      -0.29659775
O        7.68401000       0.03197000       3.68621000       0.68121390      -0.31778452      -0.97618941
O        4.31553000       0.12313000       0.95727000      -0.48472163      -1.44630436       0.17694937
Zn       2.55036000       2.84498000       1.58307000       0.51870969      -0.00607564       0.33147307
Zn       9.48274000       2.78518000       2.96937000       0.41814628       0.74303060      -0.51868298
Zn       7.49861000       0.12470000       1.79085000       1.37852193      -0.76016240      -1.16442924
Zn       4.29132000       0.20646000       2.97607000      -0.10990434      -0.02814797      -0.51277080
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.59694833 magmom=11.9999858 free_energy=-166.60523342 stress="-0.027226394002815298 -0.016618215004726152 -0.0298482767250226 -0.016618215004726152 -0.019919633407248383 0.020727073413053767 -0.0298482767250226 0.020727073413053767 -0.031048743586809428" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.86728000       5.77605000       2.35858000       2.05365290       1.33868465       1.27593273
Cr       5.95665000       3.05317000       2.35125000      -1.90736370      -0.72483385      -0.00023484
Cr      10.14207000       1.38163000       0.02743000       1.11001665       1.81546665      -0.59544066
Cr       1.94367000       4.14640000       4.64012000      -1.29097678       1.87778959       0.06866416
Cr       5.03111000       4.49279000       0.06963000      -0.01671163       1.18822879      -0.82615863
Cr       6.93240000       1.49139000       4.58285000      -1.56511225      -2.47523645      -0.08156322
O        1.56465000       1.26973000       1.21133000      -1.23588990       0.35492309      -0.23949209
O       10.60544000       4.35659000       3.49481000      -1.19221212      -0.16409155      -0.52465267
O       10.30408000       1.26695000       3.69204000       0.12233526      -0.32777716      -1.16680004
O        1.51952000       4.54565000       1.07357000       0.48786474      -0.37276144       0.19092313
O        6.57362000       4.21081000       1.01751000       1.28787706       0.52496167       0.29035841
O        5.40849000       1.63042000       3.63760000      -1.73248230      -0.04460527      -0.84042326
O        5.36152000       4.39160000       3.60448000      -0.46285382      -0.35341150      -1.66683452
O        6.35830000       1.53203000       1.18240000       2.20330457       0.24191184       1.67361906
O        9.42192000       0.07166000       1.11432000      -0.89852276      -1.59704915       1.07609679
O        2.36430000       5.83382000       3.51050000       0.79505288      -0.34605828      -0.17129656
O        4.38440000       3.09757000       1.08906000       0.06541795      -1.74843285       1.15691267
O        7.44759000       2.80118000       3.43893000       3.04184466       2.10857920      -0.25895853
O        2.66708000       2.93413000       3.52849000      -0.28812496      -1.53360524       1.22792411
O        9.41207000       2.95992000       1.01887000       0.51898835      -0.81865918      -0.29727300
O        7.59672000       5.79636000       3.59132000       0.23719660       1.16385192       0.48917854
O        4.36131000       5.81316000       1.07826000      -0.00544729       0.49411867      -0.45551162
Zn       2.57589000       2.94416000       1.61988000      -0.66742545      -0.38876600      -0.42817666
Zn       9.49699000       2.83505000       2.97994000      -0.76460038       0.28646629       0.09219753
Zn       7.50328000       5.82740000       1.67267000       0.29229685       0.08248795      -0.47274418
Zn       4.27789000       0.21672000       2.99665000      -0.18812513      -0.58218239       0.48375336
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.45899563 magmom=11.9999499 free_energy=-166.45906847 stress="-0.017972295742040078 -0.004783424443038783 -0.008956783355654368 -0.004783424443038783 -0.03821228119620806 -0.006335909124008608 -0.008956783355654368 -0.006335909124008608 -0.014769286046743444" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.89674000       5.84435000       2.37289000       2.23906102      -0.71310490      -0.25827682
Cr       5.90161000       2.98316000       2.29269000       3.28926439      -0.32850695       2.77097061
Cr       0.05254000       1.44546000       0.02378000      -1.02983746      -2.18899012       0.67685297
Cr       0.11486000       4.13145000       0.01676000      -0.26023448       3.43370894      -0.12868593
Cr       5.03187000       4.53550000       0.09156000       1.04308843      -1.93332730      -1.17044349
Cr       6.87705000       1.47837000       4.62811000      -0.30873049      -0.14298432      -0.31136660
O        1.49519000       1.29398000       1.06792000       0.84854881       0.71444111       1.34810909
O       10.48933000       4.46098000       3.47037000       0.44372129      -0.89076890       0.39252754
O       10.41638000       1.25523000       3.50303000      -0.49815450       1.93269022       1.04776146
O        1.62897000       4.69135000       0.90611000      -0.44804478      -1.37721104       1.23451038
O        6.69380000       4.10389000       0.88232000      -0.57479769       0.69557331       0.76112248
O        5.24248000       1.66188000       3.52530000       1.32231120       0.37408764       1.17649159
O        5.42052000       4.25718000       3.58409000      -0.98104435       0.85383998      -1.23452054
O        6.62092000       1.62229000       1.31357000      -0.84457167      -1.42088579      -1.65760352
O        9.33989000       0.04391000       1.35429000       1.27376053      -0.27682878      -1.89336544
O        2.40312000       5.83495000       3.56964000      -0.19433886      -0.55766695      -0.87396966
O        4.43922000       2.96574000       1.24979000      -2.20848797      -0.03108655      -2.03519332
O        7.54974000       2.89122000       3.41998000      -0.10655887       0.32257169       0.76814040
O        2.60469000       2.76499000       3.70276000       0.37841083       0.71394474      -1.96373639
O        9.57716000       2.87736000       1.06492000      -0.83642926      -0.20354472      -0.17584966
O        7.50042000       0.05206000       3.69219000       0.50264415       0.44451009      -0.68261979
O        4.37619000       5.78262000       1.09744000      -0.39497157       1.56734678       0.71231997
Zn       2.55703000       3.01461000       1.63709000      -0.71478365      -0.25790299      -0.10540416
Zn       9.47591000       2.89637000       2.99106000      -1.08011111      -0.22134075       0.69614077
Zn       7.52124000       5.68918000       1.52921000      -0.74748862       0.73117907       0.66037683
Zn       4.24819000       0.18757000       3.03918000      -0.11222532      -1.23974348       0.24571123
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.70386244 magmom=11.999942 free_energy=-166.70439571 stress="-0.026754433439801696 -0.00818661329825841 -0.023011441642177284 -0.00818661329825841 -0.015288601944378092 0.005105984960581444 -0.023011441642177284 0.005105984960581444 -0.009272411560082603" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.02603000       0.05842000       2.36835000       0.43024821      -0.59836470       0.37130122
Cr       5.97041000       2.85217000       2.33651000       0.70493455       0.38206730      -1.14212894
Cr       0.09880000       1.44467000       0.06424000      -0.42173549       0.27638156      -1.22287990
Cr       0.03906000       4.25499000       0.04337000       0.23327535      -1.20973391       0.22884100
Cr       5.08521000       4.52032000       0.02158000      -1.51615851      -0.31138852       0.81735004
Cr       5.04262000       1.46759000       0.02904000       1.17465790       0.96483922       0.43814514
O        1.54155000       1.45216000       1.17050000       0.00377342      -1.50978387      -0.29754666
O       10.54392000       4.48432000       3.53132000      -0.94070020       0.18521481      -0.75177820
O       10.51671000       1.48505000       3.43486000       0.26039832      -1.57980315       0.90581944
O        1.59736000       4.55304000       0.93595000      -0.14837355       1.02999857       0.84394071
O        6.66072000       4.09887000       0.87130000      -0.48848069      -0.64068757       0.91599306
O        5.32337000       1.73696000       3.61066000      -0.98943621      -1.89598624      -0.16155428
O        5.43191000       4.26208000       3.35901000      -0.29827221       1.50692746       0.42091046
O        6.70391000       1.51325000       1.16481000      -0.94517405       0.25382889       0.30408144
O        9.50658000       5.74772000       1.28536000      -1.08129873       0.22762638      -1.51601174
O        2.39521000       5.71785000       3.48439000       0.65384773       0.89923725       0.95993338
O        4.30456000       2.81649000       1.16476000       1.65080909       1.39960011       0.14628375
O        7.57982000       3.05424000       3.53779000      -1.14010693      -0.80053714      -0.66534353
O        2.56829000       2.76147000       3.56161000      -0.23548997       0.75311657       1.31869188
O        9.54558000       2.80543000       1.09063000      -0.42305631       1.39798407      -0.78700909
O        7.46503000       0.12043000       3.73740000       1.09671444      -0.34177741      -1.93531041
O        4.36016000       0.14696000       1.12694000      -0.07563999      -2.17808107      -0.42547430
Zn       2.48257000       3.06943000       1.65231000       0.27010834      -0.48756293       0.25908937
Zn       9.40493000       2.95190000       3.03567000      -0.19758940       0.34394129       0.23174581
Zn       7.51747000       5.59560000       1.40978000       1.04757035       1.99741785       0.97426874
Zn       4.21609000       0.10083000       3.10502000       1.37517451      -0.06447482      -0.23135840
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.61038049 magmom=11.9999354 free_energy=-165.62666668 stress="-0.05535698733745997 -0.0023583493361133434 -0.020447945266884277 -0.0023583493361133434 -0.035308202139258185 -0.01449385136353127 -0.020447945266884277 -0.01449385136353127 -0.03006465218294615" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00554000       0.10548000       2.35520000      -1.84176437      -0.82106751       0.30789996
Cr       6.06645000       2.72375000       2.32938000      -3.12551479       1.55328958      -0.78703317
Cr       0.11478000       1.45547000       0.06124000      -0.20632916       0.84083481      -0.43127702
Cr      10.14914000       4.27905000       0.04980000       0.59323748      -1.02070944      -1.32165424
Cr       6.84690000       4.51747000       4.59247000      -0.90047390       0.69424877      -1.34200398
Cr       5.01943000       1.48521000       0.14073000       0.24271049      -1.93683684      -2.34869886
O        1.63121000       1.37526000       1.24751000       0.29359665       0.53559656      -0.97662168
O       10.53797000       4.57313000       3.51939000      -1.50743015      -0.41088586      -0.37265488
O       10.63140000       1.48700000       3.53677000      -2.00155705      -0.28143271      -1.01043495
O        1.44613000       4.57117000       1.11114000       1.14542734       0.19140728      -0.10635025
O        6.48880000       4.02728000       1.04177000       1.88768106       1.29734000      -0.22277268
O        5.34076000       1.53515000       3.63180000      -0.27261102       0.95511970      -1.32364932
O        5.46700000       4.46210000       3.23155000       0.32943457      -2.03657185       1.58916938
O        6.59743000       1.44671000       1.02680000       1.22253148       0.10903708       0.93859916
O        9.52685000       5.68780000       1.03146000      -1.15116461       2.64687642       2.24122646
O        2.47006000       5.74483000       3.52419000       0.07777356       0.89710491       0.42648779
O        4.42892000       2.94535000       1.10612000      -1.75627767       0.39127463       1.30949694
O        7.39135000       3.02159000       3.54417000       3.16338066      -1.47439784      -0.02225870
O        2.51834000       3.00432000       3.63816000       0.72379596      -0.93320882       0.35277918
O        9.39006000       2.96381000       0.99198000      -0.02327198      -0.79172626       1.29358589
O        7.56975000       0.00441000       3.54569000       0.32961257       0.03163632       0.55342740
O        4.36601000       0.06447000       0.99081000      -0.74152271      -0.21800235       1.17009705
Zn       2.40960000       3.09681000       1.68393000       1.53306664      -0.85978161       0.25859669
Zn       9.32180000       3.01993000       3.09871000       0.61271541      -0.24898736      -0.14098180
Zn       7.55876000       5.59168000       1.32933000       0.48730703       0.52010406       0.85565728
Zn       4.25076000       5.84349000       3.17012000       0.88564650       0.36973833      -0.89063162
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.75225257 magmom=11.9997912 free_energy=-165.7640983 stress="-0.015483072776092278 -0.015922408852316217 -0.011197587742256487 -0.015922408852316217 -0.02141288455630422 -0.009706167939359312 -0.011197587742256487 -0.009706167939359312 -0.0028277191111038837" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.02807000       0.13148000       2.35431000      -2.07407739       0.84784062      -0.17902635
Cr       6.01945000       2.68336000       2.25520000       0.47373593       1.63964962      -0.05585550
Cr       0.08709000       1.52235000       0.02778000      -1.10431727       1.28946694       1.08040172
Cr      10.09474000       4.24205000       0.01637000      -0.94824747       2.66328012       0.32994025
Cr       6.80787000       4.59255000       4.46811000       2.75049343      -1.94562552       2.49110632
Cr       5.00010000       1.43300000       0.15765000      -0.12879390       0.15555914      -2.33633733
O        1.72067000       1.39260000       1.10711000      -0.70247998       0.06697465       0.55615787
O       10.35828000       4.59714000       3.50845000       1.37472578       0.22115894       1.06477949
O       10.48565000       1.43501000       3.53638000       0.59868893       0.38268872      -0.40755997
O        1.39995000       4.62756000       1.23180000       0.61240258      -1.22552272      -0.62183308
O        6.54968000       4.14432000       1.09856000      -0.57447972      -0.37866202      -0.91966120
O        5.36449000       1.46815000       3.44696000      -0.30370586       0.31643862       0.43110532
O        5.55800000       4.26288000       3.40585000      -2.59136890      -0.69092034      -1.00167733
O        6.64049000       1.43284000       1.08175000      -0.17599880       0.28373581       0.27442547
O        9.45326000       0.20377000       1.11118000       1.39824386      -1.10525115       0.64683465
O        2.52711000       0.09786000       3.63190000      -0.28225024      -1.22014992      -1.14299235
O        4.36025000       3.07426000       1.20687000       0.03124607      -1.59993124      -0.61922827
O        7.53036000       2.71863000       3.46295000      -1.28330467       0.58294693       0.97984244
O        2.66523000       3.04564000       3.77619000      -0.16502978      -0.67343680      -0.85673898
O        9.24917000       3.02049000       1.08501000       1.15045444      -0.65770334      -0.48341739
O        7.71616000       5.71541000       3.49409000      -0.62614243       0.40112472       0.77048026
O        4.27627000       5.66917000       0.97558000      -0.10518259       1.03653205       0.64157135
Zn       2.40774000       3.07799000       1.72912000       1.06875376      -0.21020931       0.08090244
Zn       9.28220000       3.07473000       3.15352000       1.43697593      -0.62954154      -0.61200940
Zn       7.62578000       5.62716000       1.29731000       0.33215133       0.49795390       0.65327967
Zn       4.34337000       5.74365000       3.19245000      -0.16249305      -0.04839691      -0.76449010
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.15502165 magmom=11.9999875 free_energy=-165.17099309 stress="-0.012758321026924825 -0.004858255531224389 -0.03065932226340473 -0.004858255531224389 -0.015640143105750657 0.009815288686554275 -0.03065932226340473 0.009815288686554275 0.0010648862540186682" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94840000       0.20336000       2.35154000       1.08736531      -0.63028983      -0.91816093
Cr       5.95720000       2.74886000       2.15508000       1.43121949       1.17626995       2.37246140
Cr      10.16758000       1.66658000       0.02281000       1.14116543      -1.68551214      -0.50665081
Cr      10.02132000       4.29173000       0.04426000       4.11673153       1.46324083       1.17406102
Cr       6.89064000       4.56857000       4.47327000      -2.05985451      -3.45447324       0.89948591
Cr       4.94941000       1.38285000       0.07305000       0.04318243      -0.87333052       0.05559965
O        1.65003000       1.44850000       1.05647000      -0.79229221      -0.50820639       1.03741527
O       10.43211000       4.63596000       3.68967000      -2.18556436       0.52797190      -1.69441412
O       10.40946000       1.49669000       3.47233000       0.76335292       0.52972078       1.10478112
O        1.34847000       4.52891000       1.19849000       0.23999659       0.67381740       0.61595937
O        6.51593000       4.20440000       0.95289000       0.76021362      -0.71117390       1.43542515
O        5.43962000       1.44642000       3.42415000      -1.26442235      -1.30413580      -0.02116017
O        5.33856000       3.91866000       3.55187000       0.36101643       2.08107543      -0.21645008
O        6.61371000       1.45728000       1.11399000      -0.20208709      -0.81270266      -1.02345113
O        9.58063000       0.35240000       1.31741000      -2.01160222      -1.25257614      -1.50916652
O        2.44885000       0.10957000       3.56205000       0.55843800      -0.42253000       0.21862128
O        4.36739000       2.79877000       1.16400000      -0.64001302       0.05758704      -0.46472853
O        7.45763000       2.53878000       3.51309000       1.63303297       2.84816115      -1.44890120
O        2.77640000       2.96492000       3.68784000      -2.21868602       0.68026852       0.91702906
O        9.31977000       3.03713000       1.11009000      -0.05977078      -0.09690656       0.12323280
O        7.77723000       5.70971000       3.59281000      -0.43750837       1.22479946      -1.07473969
O        4.20378000       5.68510000       1.00971000       0.62853080       0.58085793      -0.33859782
Zn       2.45424000       3.03984000       1.78379000       0.49912850       0.13654425      -0.54433545
Zn       9.31561000       3.09187000       3.17847000      -0.27623993      -0.51733035      -0.29327928
Zn       7.71429000       5.68578000       1.30070000      -0.08858014       0.36116136       0.51657430
Zn       4.42786000       5.64164000       3.17351000      -1.02675303      -0.07230849      -0.41661060
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.57905946 magmom=12.0001859 free_energy=-165.58582449 stress="-0.052595476482439014 -0.001535922206111872 -0.0294926868464763 -0.001535922206111872 -0.0362795629429272 -0.0022490094308084416 -0.0294926868464763 -0.0022490094308084416 -0.014270586565283627" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.91439000       0.24778000       2.32695000      -0.47493851      -2.25250294       1.82864405
Cr       5.95565000       2.83323000       2.16668000       0.23379076      -2.05249244       1.20823622
Cr      10.13329000       1.80636000       0.00424000       0.04315470      -4.55068140       1.62791013
Cr      10.15681000       4.34198000       0.08447000      -2.19032790       4.91961399      -1.38554266
Cr       6.88483000       4.42860000       4.53587000      -0.87335290      -0.84200582      -1.15626572
Cr       6.69339000       1.27145000       4.61382000       1.62543144       0.19931526      -0.93602573
O        1.41705000       1.46160000       1.15061000       1.36880293       1.26598040      -0.36811896
O       10.36209000       4.72486000       3.73563000       0.01831677      -0.46810213      -0.04192936
O       10.51746000       1.62906000       3.58081000      -0.94050293      -1.09564065      -0.65815952
O        1.28258000       4.58512000       1.25105000       2.74948451      -0.54328257       1.67172233
O        6.52236000       4.11939000       1.01067000       0.83344690       0.75889040       0.75078369
O        5.35549000       1.26319000       3.45120000       0.04014841       1.70024365      -1.02827271
O        5.23081000       3.94709000       3.65431000       0.73958941      -0.32471628      -0.61064009
O        6.52521000       1.38641000       0.97208000       0.40962609       0.48866514       0.86535266
O        9.49298000       0.18290000       1.28412000       2.28829671       0.47364018      -1.30627038
O        2.42904000       0.02453000       3.49114000       1.03911424       0.40934220       0.49888424
O        4.34725000       2.56228000       1.08653000      -1.27686306       2.62498109       1.49500154
O        7.46007000       2.87843000       3.42353000       0.08795048      -0.26611135      -0.05244581
O        2.51128000       3.09864000       3.70335000       1.22958692       0.24506875      -0.71265914
O        9.36036000       3.01877000       1.17712000      -0.04463854       0.16780251      -0.44661888
O        7.66664000       5.78294000       3.58722000      -0.88262961      -0.95890994      -0.10062644
O        4.28480000       5.72972000       0.93887000      -0.42606071      -0.91181076       1.09669821
Zn       2.51846000       3.00124000       1.81059000       0.33436769       0.12042125      -1.48578516
Zn       9.35295000       3.08150000       3.18280000      -0.23052140       0.67575774      -0.15988025
Zn       7.78097000       5.76821000       1.32920000      -3.71057767      -0.29889837       0.40248342
Zn       4.45213000       5.53944000       3.13083000      -1.99069473       0.51543207      -0.99647567
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.89885367 magmom=12.0000699 free_energy=-165.89939324 stress="-0.03542478010424355 0.0239535796876359 -0.009270154880043048 0.0239535796876359 -0.04043627323537588 -0.029039369583840582 -0.009270154880043048 -0.029039369583840582 -0.019065774954790803" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.05417000       0.16651000       2.40747000       0.65330383      -0.20720588       0.55288732
Cr       5.96482000       2.80925000       2.25460000      -1.32343421      -0.72947602      -1.28497217
Cr      10.12221000       1.82603000       0.08994000       0.79732257      -1.86378830       0.09986039
Cr       0.06276000       4.47738000       0.09116000       0.24671205       0.49699842      -1.37742359
Cr       6.82493000       4.27840000       4.55688000       0.27575962      -0.26737611       2.06001061
Cr       6.73457000       1.13100000       4.49635000      -0.86507077       2.03901959       3.39440058
O        1.40147000       1.68232000       1.18174000       0.14684347      -1.76117354       0.02379404
O       10.32846000       4.76479000       3.76261000       0.19640985      -0.04622927      -0.37204543
O       10.49036000       1.60970000       3.57961000      -0.36934982      -0.66064015      -0.62721809
O        1.51688000       4.63555000       1.40106000      -0.35914103      -0.21497955      -1.21259280
O        6.59448000       4.14706000       1.18880000      -0.74576121       0.73056281      -1.12399831
O        5.33000000       1.38765000       3.35049000      -0.00838335      -0.17171386      -0.00044182
O        5.29481000       3.97194000       3.63149000      -1.12399633       0.08756769      -0.45718003
O        6.44956000       1.42747000       0.93490000       0.97778347       0.40828276       0.07665852
O        9.65532000       0.10039000       1.02394000      -2.31345990       1.81327434       2.49683995
O        2.52122000       0.03005000       3.52692000      -0.11864488       0.95857038       0.22795451
O        4.29396000       2.73653000       1.18346000       2.16226461       0.32590106      -1.34614769
O        7.48694000       3.15247000       3.30473000       1.76141424      -3.21317762       0.24807446
O        2.45500000       3.24261000       3.60098000      -0.04404205      -0.83398619       2.06221015
O        9.33692000       3.02878000       1.17944000       0.27950720       0.60136541      -0.83549223
O        7.41598000       5.66019000       3.52953000       1.55185447      -0.63017075      -1.66750621
O        4.35563000       5.65791000       0.95381000      -0.69609137       0.77752593       0.45352506
Zn       2.57988000       2.96994000       1.76703000      -0.09874131       0.81217353      -0.54468270
Zn       9.38852000       3.09823000       3.17857000       0.24644759       0.57307684      -0.10398074
Zn       7.70117000       5.83550000       1.37258000      -0.33825153      -0.51374824       0.01564593
Zn       4.37547000       5.47258000       3.04483000      -0.89125521       1.48934669      -0.75817972
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.40179957 magmom=12.0000871 free_energy=-166.40210495 stress="-0.01716422570582051 -0.0034692972284320078 -0.003256089024314391 -0.0034692972284320078 -0.03648670824494408 0.027283685732583624 -0.003256089024314391 0.027283685732583624 -0.017732420290725543" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.07295000       0.06295000       2.51907000      -0.46486848       2.08529477      -1.98542531
Cr       5.95010000       2.76988000       2.27398000       1.98178635       0.66136238      -0.47077538
Cr      10.15644000       1.82872000       0.19426000      -0.32233645      -1.54351300      -1.27812178
Cr       0.11442000       4.57002000       0.05266000      -0.41155279       0.35460021       1.11821363
Cr       5.03574000       4.13433000       0.00468000       1.80885687       4.05462553      -4.11354568
Cr       6.75613000       1.06843000       4.50240000       1.36547114       1.02363304      -0.49445342
O        1.43762000       1.58527000       1.19816000       1.18826144      -0.34267067       0.56051216
O       10.37529000       4.77482000       3.73264000      -0.08940370      -1.18027894       0.31055085
O       10.41938000       1.47136000       3.49753000       0.76783548       1.14990348       0.86952062
O        1.60341000       4.67854000       1.29445000      -0.34227029      -0.28948424      -0.06460677
O        6.50029000       4.26081000       1.12645000       0.46747089      -0.47408568      -0.27333248
O        5.34843000       1.46646000       3.37075000      -0.83486584      -1.24337415       0.66137551
O        5.22634000       3.97102000       3.51663000       0.14562900       0.50577673       0.44333898
O        6.47855000       1.54126000       0.92454000       0.42598521      -0.44942866      -0.06874025
O        9.55184000       0.28732000       1.16021000      -0.72257926      -1.53915132       0.89729968
O        2.53255000       0.19629000       3.61063000      -0.21374412       0.00688848      -0.33949409
O        4.53484000       2.92961000       1.10949000      -4.55252112      -3.52123891       1.68514703
O        7.57850000       2.88694000       3.31530000      -1.06981296      -0.65983873       1.35659145
O        2.50295000       3.18631000       3.73102000       0.26321646       0.16620090      -0.77083393
O        9.33344000       3.15009000       1.05776000       0.29594383       0.47410960       0.54693913
O        7.37249000       5.60470000       3.36678000       0.26268731       0.20305639       1.59343767
O        4.32675000       5.65674000       0.96953000      -0.67039920      -0.38395192      -0.15000279
Zn       2.63241000       2.97968000       1.69783000      -0.10190383       0.44352768       0.15615294
Zn       9.45138000       3.14258000       3.16564000       0.16835381      -0.33683774      -0.39077999
Zn       7.58997000       0.02475000       1.41234000       0.35294386      -0.23339623       0.06876824
Zn       4.25425000       5.48295000       2.92752000       0.30181636       1.06827096       0.13226398
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.78984786 magmom=11.9999001 free_energy=-165.79403825 stress="-0.01739625674732602 0.0034130316651790706 -0.013262841439659584 0.0034130316651790706 -0.010231574251666924 0.00623317252314758 -0.013262841439659584 0.00623317252314758 -0.006746767959079684" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.06859000       0.05917000       2.55007000      -1.83425752       2.78263568      -1.43836769
Cr       6.01247000       2.79422000       2.26559000      -1.86798456      -0.75707635      -0.05380430
Cr      10.18037000       1.80705000       0.24318000       0.33613553      -0.16039895      -0.11004207
Cr       0.16580000       4.63365000       0.05145000      -1.35643945      -0.88052969       0.27536373
Cr       6.82386000       4.14906000       4.58863000      -2.02206207      -0.76598908      -0.41197194
Cr       6.82383000       1.04896000       4.50510000      -2.19414352       1.94614620       1.53128418
O        1.54001000       1.39099000       1.23406000      -0.51842954       0.70059477       0.03795012
O       10.42079000       4.63820000       3.70108000       0.60358822       0.91950690       0.21138316
O       10.54096000       1.51706000       3.61179000      -0.36727857       0.15396573       0.15459678
O        1.53340000       4.68224000       1.15776000       1.13311693      -0.55505065       1.71766548
O        6.47945000       4.25374000       1.02206000       0.83099531      -0.24671883       0.68109256
O        5.33641000       1.31863000       3.54828000      -0.02299329       0.23974508      -0.79528849
O        5.20695000       4.04120000       3.46652000       0.61685541       0.56043516       0.46215399
O        6.49605000       1.53975000       0.87685000       0.26881677      -0.85973472       0.53471657
O        9.37750000       0.31404000       1.49933000       1.41005434      -0.37844768      -1.56669890
O        2.45763000       0.33792000       3.62829000       0.88384379      -1.54954077       0.13462463
O        4.30456000       2.67696000       1.16790000       3.39102882       0.24622869      -1.27979695
O        7.46777000       2.51380000       3.51856000       1.71148942       2.88529253      -1.46948665
O        2.60385000       3.11171000       3.73131000      -0.35604500       0.85183128      -0.08144266
O        9.39068000       3.29370000       1.04229000       0.41257988      -0.85342302       0.98049060
O        7.41896000       5.63509000       3.51399000       1.45473638      -1.59695572      -1.25390955
O        4.23058000       5.64890000       0.87993000       0.31380283      -0.94238586       0.43419642
Zn       2.65686000       3.01470000       1.64887000      -2.81009654       0.17663420       0.98371353
Zn       9.52240000       3.15948000       3.13115000      -1.32249428      -1.90623659      -0.61018271
Zn       7.49750000       0.03973000       1.45167000       0.42194857      -0.70935999       0.29539925
Zn       4.15033000       5.54961000       2.82152000       0.88323215       0.69883168       0.63636091
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.03067449 magmom=11.9999509 free_energy=-166.03171724 stress="-0.03604231050454734 0.011619351798245888 -0.03220348481569855 0.011619351798245888 -0.005866683034799656 0.001276605627273924 -0.03220348481569855 0.001276605627273924 -0.022732491229221663" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99027000       0.17760000       2.52067000       2.17021251       0.28734008       1.69769781
Cr       5.99163000       2.80298000       2.26251000       0.54754766      -1.86744630      -1.55096364
Cr      10.22517000       1.79939000       0.28855000       0.17896437       0.32778885      -0.59621913
Cr       0.15732000       4.64006000       0.04948000       0.20041879      -1.85698960       1.28821459
Cr       6.75817000       4.16908000       4.45578000       2.12786753      -1.17574029       2.09031747
Cr       6.80024000       1.09374000       4.54869000       0.19453968      -0.09813981      -0.89776994
O        1.51143000       1.40232000       1.24171000       1.60119535       0.58170483       0.62059637
O       10.54650000       4.66111000       3.72263000      -1.21075987       0.06225825       0.02552203
O       10.63820000       1.63333000       3.81936000      -2.07351657      -1.06852714      -2.27517261
O        1.54944000       4.60615000       1.31111000      -0.44145203       1.26645060       0.20797187
O        6.60968000       4.09057000       1.08753000      -0.50683088       0.31966278      -0.12678154
O        5.33367000       1.26835000       3.50751000       0.08932921       0.40828980      -0.91196495
O        5.34145000       4.08465000       3.38976000      -1.84628901       0.40886034      -0.02804129
O        6.52285000       1.47840000       1.05004000       0.35011579      -0.26514203      -0.08863817
O        9.48450000       0.26076000       1.53665000      -1.62698998       0.00781238      -2.53498653
O        2.49720000       0.23719000       3.61910000      -0.33966491       0.10162080       0.31015661
O        4.49235000       2.44455000       1.10032000      -2.66893211       2.65501951       0.24219862
O        7.54626000       2.62902000       3.43630000       0.43283076       0.50761107      -0.15049120
O        2.61491000       3.19457000       3.73702000       0.11548292       0.08539310       0.14431833
O        9.56097000       3.18828000       1.21006000      -0.16427787       0.21827068      -0.88749934
O        7.67901000       5.45926000       3.59484000      -0.30490574       1.21698176      -0.29505004
O        4.19929000       5.46243000       0.84431000       0.08246341       0.61587410       0.73169168
Zn       2.56601000       3.05206000       1.64277000       0.79995476      -0.88826805       0.53016555
Zn       9.53781000       3.08406000       3.06885000      -0.74813919      -0.08294364       1.43015051
Zn       7.43312000       0.00554000       1.51211000       1.61640630      -1.95595808       0.78128663
Zn       4.08760000       5.66912000       2.74293000       1.42442912       0.18821601       0.24329032
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.70633148 magmom=12.0000467 free_energy=-165.71305046 stress="0.004339014937397344 0.009795797851652186 0.013890050410851684 0.009795797851652186 -0.04810179346614019 -0.011133520804399943 0.013890050410851684 -0.011133520804399943 -0.04140475080511173" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96418000       0.30192000       2.55233000       1.45329144      -2.15131392       0.28980869
Cr       5.98542000       2.73996000       2.22062000      -0.63489384       0.94738884      -0.59782072
Cr       0.12135000       1.81058000       0.28807000       0.37356252      -2.88348810      -2.77588808
Cr       0.14448000       4.55937000       0.09838000      -0.65556371       1.06428873       0.89778607
Cr       6.77087000       4.14321000       4.37613000       0.51072950       0.62907706       1.23189191
Cr       6.75773000       1.11149000       4.58270000       1.54788069      -0.29936894      -0.06153279
O        1.67271000       1.53730000       1.28955000      -1.43675953      -2.16447449      -0.44441251
O       10.53739000       4.75111000       3.77099000      -1.32636889      -1.01237864      -0.32126481
O       10.50127000       1.57733000       3.75446000       0.50383824       0.26598610       0.33021231
O        1.47398000       4.72815000       1.49469000       0.30481011      -0.15005724      -0.90904357
O        6.63710000       3.94440000       1.10436000       0.01204973       1.46170864      -1.37212501
O        5.40785000       1.31323000       3.31088000      -0.52383354      -0.33099866       0.74880639
O        5.24134000       4.16136000       3.29955000       0.78724252      -0.55923314       0.76896569
O        6.52265000       1.37334000       1.15616000      -0.22828827      -0.80595903      -1.55390282
O        9.49047000       0.21304000       1.18098000       0.08725946       0.51068341       1.63484958
O        2.49387000       0.12216000       3.67432000       0.18152030       1.91273915      -0.52811290
O        4.40513000       2.65890000       1.03544000      -0.78867552       0.27617857      -0.33625216
O        7.63511000       2.90300000       3.26386000      -0.95008198      -1.82467724       0.87441501
O        2.62265000       3.26270000       3.80739000       0.57063333      -1.55566969      -0.78362554
O        9.69472000       3.08345000       1.24267000      -1.42850543       1.58488626      -0.16767405
O        7.85736000       5.46755000       3.65366000      -1.61133930       1.13385187      -0.40992224
O        4.29867000       5.38858000       0.85554000      -0.32402997       1.75106956      -0.03522389
Zn       2.48768000       3.06796000       1.67246000       1.84673851       2.24749158       0.99628675
Zn       9.51778000       2.98602000       3.07443000      -0.28446672       1.62935000       1.60526850
Zn       7.44572000       5.70249000       1.62185000       1.43427570      -1.24861636       0.17931043
Zn       4.09806000       5.82077000       2.68063000       0.57897466      -0.42846434       0.73919977
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.72980882 magmom=11.9998799 free_energy=-165.73686894 stress="-0.00638905574897776 -0.007414339253102152 -0.00032688485975940164 -0.007414339253102152 -0.03812528294758151 -0.002731055024267647 -0.00032688485975940164 -0.002731055024267647 -0.04018638383192166" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00269000       0.32046000       2.57934000      -0.61555843      -1.89525841      -0.22997348
Cr       5.97488000       2.72252000       2.15045000      -1.35747607       0.92736329      -1.39419962
Cr       0.18768000       1.69854000       0.18866000      -0.86602795       0.67487790      -0.18173795
Cr       0.11525000       4.48663000       0.16548000      -1.01777047       1.84782222      -1.59805976
Cr       6.80465000       4.15413000       4.34326000      -0.84160641       1.46697476       1.79271651
Cr       6.77903000       1.09625000       4.59636000       0.19145048       3.69919031      -1.29811541
O        1.68328000       1.40324000       1.27499000      -0.01186128       1.04444872       0.27397173
O       10.39730000       4.67385000       3.80534000       0.66910864      -0.25636414      -0.89677339
O       10.45469000       1.54815000       3.71955000       0.64258305       0.12902199       0.70830566
O        1.37817000       4.83409000       1.42038000       1.99641291      -2.24033596      -0.20144257
O        6.58916000       3.98618000       0.90855000       0.04127844      -0.10302941       0.45729837
O        5.48423000       1.35447000       3.32132000      -1.23758154       0.10411097      -0.50595948
O        5.26047000       4.14986000       3.33200000       0.59906460       0.03248126      -0.79350758
O        6.43799000       1.24317000       0.94118000       1.78680393       1.13605975       1.39786338
O        9.47586000       0.22880000       1.10725000      -0.30474753      -0.23659289       2.23511985
O        2.47146000       0.25894000       3.66608000       0.78651756      -0.87549520      -0.79692105
O        4.22535000       2.95562000       0.92642000       1.32776294      -1.50516951       0.66199500
O        7.51614000       2.83122000       3.25186000       0.70100899      -0.98302044       0.13338767
O        2.69267000       3.13058000       3.75980000      -0.61074527       0.17948401       0.30611008
O        9.55664000       3.18387000       1.18878000      -0.09484742      -1.42443795       0.12327567
O        7.67218000       5.69450000       3.67512000       0.91265098      -1.74278257      -2.19263275
O        4.39543000       5.64990000       0.79131000      -2.61729868      -2.23527534       2.13857535
Zn       2.48304000       3.16327000       1.75300000       0.06241799       0.25029744       0.25322460
Zn       9.48265000       2.96847000       3.16712000      -0.74749841       1.98590865      -0.10248218
Zn       7.53368000       5.48285000       1.73911000       0.59402542       0.80679332      -1.35668747
Zn       4.15038000       0.10773000       2.66228000       0.01193352      -0.78707277       1.06664882
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.50220888 magmom=11.9999852 free_energy=-166.504406 stress="-0.02546284513228618 -0.004058656202805578 -0.034275546027241095 -0.004058656202805578 0.0014574084340552127 -0.006276178661862547 -0.034275546027241095 -0.006276178661862547 -0.024739505748254148" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.01824000       0.22507000       2.57410000       0.17023100      -0.52687116      -1.07802569
Cr       5.90478000       2.77377000       2.03291000       1.35823502      -0.95602393       1.64239457
Cr       0.20505000       1.61960000       0.09744000      -0.81961416       1.09324062       0.85828281
Cr      10.18455000       4.44055000       0.16892000       0.65360467       0.13532263       1.28459675
Cr       6.77987000       4.22331000       4.40276000      -0.99131741       0.79506419       0.04301564
Cr       6.81675000       1.20284000       4.54431000      -0.72916567       0.15936460       0.35157973
O        1.59845000       1.45987000       1.28409000      -0.17839025       0.42511162       0.78907321
O       10.49148000       4.61723000       3.71021000      -0.34072087       0.45532134      -1.04491946
O       10.53733000       1.55008000       3.79523000      -0.41003719      -0.33401082      -0.57944481
O        1.49212000       4.65627000       1.23475000      -0.47511598       1.12303725       0.16654894
O        6.54173000       4.04927000       0.78074000       1.45610503       0.26575758       1.01363551
O        5.40984000       1.42946000       3.35834000      -0.77991800       0.87583570      -0.97945769
O        5.42615000       4.13147000       3.24454000      -1.45502635       0.82429830      -0.57706854
O        6.53617000       1.33959000       0.90576000      -0.17867853       0.03736317       0.45666528
O        9.48280000       0.19806000       1.42887000       0.11656792      -0.48208376      -1.46149781
O        2.54464000       0.25337000       3.54022000      -0.79310164      -1.14874159       1.13288236
O        4.32385000       2.92384000       0.95240000      -0.74815877      -1.27511179       0.33430032
O        7.45919000       2.63557000       3.28939000       0.88543838       1.18859219       0.22810920
O        2.65221000       3.03908000       3.75760000      -0.24228711       0.09250841       0.38358515
O        9.40391000       3.11008000       1.15603000       0.84747615       0.07008551       0.00305893
O        7.52132000       5.72228000       3.47747000       0.49260448      -1.01462216       1.96501706
O        4.17138000       5.66099000       0.87468000       0.81003598       0.26953644      -1.44334776
Zn       2.49766000       3.26300000       1.84015000       1.08581241      -1.56544248      -0.29101944
Zn       9.42024000       3.04116000       3.24924000      -0.47259206      -0.13842323      -0.31678982
Zn       7.64439000       5.31226000       1.76260000       0.13814256       0.75304623      -3.14106688
Zn       4.20398000       0.18628000       2.70434000       0.59987040      -1.12215485       0.25989240
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.19455852 magmom=11.9998832 free_energy=-166.19457419 stress="-0.028288327367658964 -0.02096366565580583 -0.011027356117066615 -0.02096366565580583 -0.02201317984679458 0.010598275551868545 -0.011027356117066615 0.010598275551868545 -0.026370868106228705" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.04297000       0.13070000       2.51554000       1.39846922       1.58632782      -0.99346613
Cr       5.88238000       2.78095000       1.99567000       2.88723433      -0.35699805       2.21595022
Cr       0.17694000       1.61169000       0.07604000      -1.10006769      -0.15810681       0.66453772
Cr      10.12662000       4.38030000       0.22228000       1.16796533       0.85280944      -0.00421929
Cr       6.70086000       4.32987000       4.49506000      -0.43054853      -1.87304481       0.18719473
Cr       6.82797000       1.30824000       4.48574000      -0.54320190      -1.12104520      -0.68096908
O        1.46062000       1.63174000       1.38022000       0.35483112      -0.92090116       0.34124677
O       10.60838000       4.62722000       3.55082000      -1.77960192      -1.69072677       0.65495390
O       10.54398000       1.49686000       3.73680000      -0.57298071      -0.07800849      -0.10082490
O        1.49554000       4.68420000       1.08862000       1.14645834       0.35335815       1.36861090
O        6.63975000       4.10856000       0.74696000      -1.23291748      -0.85739761      -0.63910705
O        5.30954000       1.62720000       3.34349000      -0.18165609      -0.81273950       0.57563333
O        5.46043000       4.18301000       3.07548000      -0.98395297       1.48596535       0.68912304
O        6.57827000       1.45818000       0.96987000      -0.55864593      -0.96024773      -0.24639900
O        9.50234000       0.04917000       1.47832000      -0.73315588       0.18608754      -1.97133349
O        2.50537000       0.05286000       3.59918000       0.44265710       0.59368589       0.12533926
O        4.30374000       2.68166000       1.04581000      -1.16097510       0.99705503      -0.97231869
O        7.49765000       2.69784000       3.35546000      -0.21994388       1.11960227      -0.39974101
O        2.57234000       3.02338000       3.81904000       0.66062907       0.17715034      -0.76505563
O        9.41138000       3.04979000       1.13434000      -0.21019056      -0.16659433       0.68838935
O        7.47087000       5.66705000       3.58902000       1.04233105       1.73458534      -1.67641826
O        4.10376000       5.62236000       0.74282000       0.27807776       0.84515668       1.39093342
Zn       2.54874000       3.27369000       1.90031000      -0.02483396      -0.81465410      -0.65386345
Zn       9.35093000       3.09946000       3.30460000       0.75670983      -0.61885368      -0.05991080
Zn       7.75035000       5.21767000       1.65343000      -0.10941960       1.85870524       0.40443993
Zn       4.26818000       0.19509000       2.75475000      -0.29327095      -1.36117083      -0.14272578
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.3360494 magmom=11.9999086 free_energy=-166.33606238 stress="-0.001957969845068407 -0.004039950955449618 0.005094327157217248 -0.004039950955449618 -0.00914163122208505 -0.007559423550914419 0.005094327157217248 -0.007559423550914419 -0.013256948506335364" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.96460000       0.11661000       2.41353000      -0.84685018      -0.22557890       1.70485739
Cr       5.96589000       2.76721000       2.06393000      -1.48597917       0.83241942      -0.00438522
Cr       0.09054000       1.61180000       0.08559000      -1.42295016      -0.87761873      -0.65105367
Cr      10.15119000       4.31775000       0.27968000       1.34956569       0.45382248      -2.62894747
Cr       6.61439000       4.37811000       4.55158000      -0.09458662       0.31281744      -0.99903816
Cr       6.81489000       1.36065000       4.43117000      -0.88195553      -0.82196295       0.02824876
O        1.33660000       1.65903000       1.47906000       1.00514231      -0.43909980      -0.54053718
O       10.55226000       4.47668000       3.55561000       0.65900447       1.34516199       0.08094537
O       10.45084000       1.44099000       3.66154000       0.24701873      -0.00869472       0.86884049
O        1.58969000       4.80373000       1.13729000       0.87118310      -1.62787575       0.30291237
O        6.54852000       4.00289000       0.65951000       0.45226318       0.74628722       1.04413926
O        5.23906000       1.71404000       3.38620000       0.14172186      -0.82145021       0.28643054
O        5.37351000       4.39434000       3.06187000       0.57669452      -0.89075704       0.54883349
O        6.48084000       1.42051000       0.98817000       0.37843131      -0.37141436       0.25737525
O        9.51443000       5.80699000       1.15763000       0.18422238       1.98688692       1.66172298
O        2.48663000       5.83102000       3.68855000       0.39327021       1.09535479      -1.17899301
O        4.16504000       2.66123000       1.02240000       1.94049343       1.50078911      -0.45569918
O        7.40096000       2.93866000       3.33988000       0.26875159      -0.55603581      -0.19485140
O        2.60062000       3.00396000       3.80316000       0.15607253      -0.52124506       0.67579987
O        9.38887000       3.00867000       1.22665000      -0.14372564       0.25349393      -0.15122284
O        7.54876000       5.78865000       3.54722000      -0.30698445      -0.03602681      -0.90347580
O        4.15252000       5.80462000       0.79396000       0.25798852      -0.45323029       0.41283610
Zn       2.60368000       3.22588000       1.92580000      -0.85177828      -0.18298046      -0.55282564
Zn       9.31625000       3.11471000       3.35871000       0.14259003      -1.23790444      -0.12558718
Zn       7.82332000       5.21133000       1.53991000      -2.11812720       0.71195402       0.34179177
Zn       4.32624000       0.12792000       2.79681000      -0.87147664      -0.16711197       0.17188310
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.04749871 magmom=12.0000484 free_energy=-165.05110474 stress="-0.03097498080156732 -0.01813567948300947 -0.031871344430492894 -0.01813567948300947 -0.022867263212033508 0.018211494220550295 -0.031871344430492894 0.018211494220550295 -0.01836731058733472" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.03753000       0.10681000       2.37897000      -0.87531175      -0.22485254       0.18002231
Cr       5.97985000       2.78868000       2.13883000      -2.51568676      -0.10299216      -2.64670895
Cr      10.06151000       1.61489000       0.04926000       1.86606067      -1.00609891       1.03570442
Cr       0.08960000       4.21576000       0.21236000       0.86718459       3.21195104       0.75083705
Cr       6.52412000       4.45131000       4.53673000       2.95471367       1.24787508       0.76673160
Cr       6.76294000       1.35276000       4.38579000       1.26618445       1.13185028      -0.21240805
O        1.35794000       1.58262000       1.45173000       0.98378387       0.62656560      -0.31366627
O       10.65047000       4.53940000       3.66154000      -0.97748147      -0.31158166      -0.58484412
O       10.39209000       1.42118000       3.76456000      -1.57894501       0.13944703      -1.21456021
O        1.79612000       4.66387000       1.28675000      -1.66620380       0.19725502      -1.14372403
O        6.48153000       3.98919000       0.74377000       1.60030253       1.67621938      -0.05912510
O        5.21628000       1.66002000       3.47836000      -0.31333726       0.13918854      -0.37338454
O        5.39740000       4.41379000       3.22914000      -1.55210537      -0.99468193      -1.28467467
O        6.33333000       1.36293000       1.02324000       1.28787297       0.62938527       0.84622900
O        9.65110000       0.11682000       1.03722000      -1.09858919      -2.20120690       2.69993800
O        2.52230000       0.15485000       3.56105000       0.44964128      -0.23184638       0.42745025
O        4.38071000       3.00514000       0.92515000      -1.88269658      -1.31693009       1.65178509
O        7.30661000       3.09325000       3.30791000       2.83288376      -1.01432422       0.98279511
O        2.69287000       2.86502000       3.87654000       0.09707843       0.44877702      -0.44258689
O        9.30962000       3.06322000       1.33021000       0.88196142       0.42042937      -1.33382834
O        7.57179000       0.09926000       3.33587000      -0.68480941      -0.59230389       0.55139762
O        4.26138000       0.16873000       0.89803000      -0.93747771      -2.51420842      -0.04704307
Zn       2.63139000       3.13514000       1.91907000       0.29425106      -1.58307183      -0.05332214
Zn       9.29549000       3.06520000       3.42456000       0.15829165       0.07007399      -0.05505713
Zn       7.79375000       5.25751000       1.41820000      -0.38342898       1.05077320       0.06505070
Zn       4.34445000       0.03545000       2.85918000      -1.07413709       1.10430811      -0.19300761
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.5706831 magmom=11.9998653 free_energy=-164.57085159 stress="-0.031464698489251604 -0.011486734240829586 -0.017579172136425673 -0.011486734240829586 -0.045389612297356025 -0.013468391424426908 -0.017579172136425673 -0.013468391424426908 0.00041433051224311064" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.09863000       0.08305000       2.37467000      -1.34505823      -0.20126932      -0.33553044
Cr       5.89460000       2.82743000       2.11541000       0.74706047       2.20808151       1.16363930
Cr       9.93187000       1.64211000       0.05782000       2.24125079      -1.96195200       1.87987548
Cr       0.22418000       4.17137000       0.13239000      -0.29510204       3.39346807       0.42428397
Cr       6.58724000       4.60898000       4.52196000       2.15728985      -4.03989597      -1.22740462
Cr       6.77568000       1.33829000       4.34421000       0.27334178       3.80951921       1.43959853
O        1.53113000       1.52049000       1.38019000      -0.97192679      -0.25368485      -0.20321819
O       10.71360000       4.62374000       3.72447000      -0.68513525      -0.47183342      -0.38891920
O       10.18393000       1.43320000       3.76536000       1.51120769      -1.26499886      -0.04490692
O        1.67238000       4.55210000       1.28030000       0.13582936       0.32558054      -0.08947287
O        6.57304000       4.20020000       0.85903000      -2.37846539      -1.64125584      -1.14437651
O        5.19731000       1.63483000       3.51971000      -0.04695503       0.08051460      -0.55823010
O        5.23436000       4.17257000       3.29159000       0.19817642       1.43275818       0.68435692
O        6.30986000       1.49204000       1.09915000       0.76631124      -1.21970106      -1.26286163
O        9.64854000       0.01701000       1.32809000      -0.72137928       0.52841111      -1.49694503
O        2.56997000       0.31452000       3.47202000      -0.63045827      -0.71678245       1.61307210
O        4.38810000       3.21421000       1.07333000      -1.79297198      -1.57318413      -0.24644280
O        7.47635000       3.02079000       3.41415000      -2.03846664      -0.39220794      -0.48613389
O        2.78015000       2.79648000       3.87206000      -1.21359888       0.47467796       0.25300055
O        9.35613000       3.19009000       1.24649000       0.40389893      -1.58577216      -0.47306734
O        7.43535000       0.19170000       3.26932000       0.43775754      -2.12081753      -0.06807844
O        4.26285000       0.03121000       0.86677000      -0.78473641       0.90876140       0.95164894
Zn       2.66293000       2.95858000       1.90428000       0.19081522      -0.01667507      -0.43780497
Zn       9.29403000       3.01066000       3.48908000       0.87577121       1.68043206      -0.64216275
Zn       7.75129000       5.37843000       1.29116000       2.39622963       2.56486510       1.04350790
Zn       4.30899000       5.83073000       2.92531000       0.56931405       0.05296084      -0.34742800
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.1121418 magmom=11.9998691 free_energy=-165.1124739 stress="-0.04164276820909157 -0.022165100856525996 -0.02338065893839811 -0.022165100856525996 -0.03694063485363274 0.01872848630447323 -0.02338065893839811 0.01872848630447323 -0.005012168943015948" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.08886000       0.06904000       2.38548000      -2.48449006      -0.30253981       0.84804420
Cr       5.83779000       2.94975000       2.13784000      -0.73800020      -0.62189139       0.89568741
Cr       9.96525000       1.62632000       0.15693000       1.34016790      -2.15688072       0.82377293
Cr       0.27935000       4.23206000       0.08026000      -2.14405591       2.91635015      -1.22543626
Cr       6.75016000       4.60784000       4.47045000      -3.83780403      -2.10848475       1.49160653
Cr       6.81159000       1.42061000       4.35737000      -2.11781798      -1.72764081       2.22534035
O        1.51749000       1.39925000       1.29313000      -0.50264218       0.77220498      -0.43202744
O       10.67928000       4.57185000       3.71447000      -1.13659797      -0.75390518      -0.00853472
O       10.24919000       1.28608000       3.73983000       0.46769197       0.43278431      -0.05642341
O        1.51296000       4.55657000       1.25755000       2.59516900      -0.52476378       1.44245357
O        6.40871000       4.23435000       0.82265000       2.62552371       0.45801524       0.73052248
O        5.23144000       1.63290000       3.46926000      -0.42251417      -0.29660762      -0.66164917
O        5.12057000       4.18427000       3.40232000       1.52720856       0.07626157      -0.06667937
O        6.36608000       1.54373000       0.98065000       0.74763904      -0.09705462       0.50725540
O        9.56677000       0.00069000       1.38123000       1.00496696       0.56724405      -1.02952566
O        2.47599000       0.26179000       3.64197000       1.02700558      -1.06613897       0.30489895
O        4.25920000       3.11980000       1.13788000       1.28568686      -0.44061283      -1.91043210
O        7.29593000       2.86471000       3.43872000       2.94536093       2.75200515      -2.04292075
O        2.65963000       2.85177000       3.81854000      -0.22867622       0.06723647      -0.41078695
O        9.46407000       3.07685000       1.12030000      -0.47735351      -0.96506213       1.06558435
O        7.35301000       0.00150000       3.30673000       0.78359649       0.84288912      -0.37643626
O        4.14164000       5.84641000       0.91099000       1.02512312       0.26454540      -0.99830092
Zn       2.67216000       2.77171000       1.88715000      -1.24805142       0.28962424      -0.03931396
Zn       9.34054000       3.03350000       3.51832000       0.16005054       0.28128339      -0.52133437
Zn       7.78973000       5.59086000       1.20658000      -1.95221711       0.28662452       0.02140042
Zn       4.29151000       5.79665000       2.97081000      -0.24496990       1.05451405      -0.57676523
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.4273573 magmom=11.9998874 free_energy=-166.42865544 stress="-0.04144453638129133 -0.014255767662241499 -0.02508060935250417 -0.014255767662241499 -0.02970056095078928 0.0045105929310037774 -0.02508060935250417 0.0045105929310037774 0.0007029347672278805" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.97447000       0.04269000       2.45309000      -0.17490434      -1.10559419       0.41986808
Cr       5.77192000       3.02488000       2.20430000       2.41685851      -0.83425403      -0.90028951
Cr      10.08519000       1.55787000       0.26977000       0.24618305       1.45403616      -1.87400393
Cr       0.21196000       4.35189000       0.01782000      -0.86585610      -2.06966907       2.62363087
Cr       6.73968000       4.52109000       4.46225000       2.19808178      -0.90655843      -0.19153891
Cr       6.76671000       1.43223000       4.47370000       0.59398882      -0.52721564      -0.09649170
O        1.43829000       1.37591000       1.19338000       2.08280410      -0.44553121       1.01765648
O       10.54068000       4.44747000       3.72910000       0.57478448       1.75269164       0.17189984
O       10.44642000       1.24600000       3.72529000      -0.69750221       0.80033992      -0.47892728
O        1.61617000       4.51607000       1.35850000      -0.40258826      -0.41478171      -0.28613436
O        6.54529000       4.31905000       0.88124000      -0.65354339      -0.68977434       0.87462753
O        5.24848000       1.59562000       3.31179000      -0.18062137       0.17704129      -0.60144482
O        5.27033000       4.26839000       3.51522000      -2.52159494      -0.16074664      -1.75897445
O        6.49049000       1.55558000       0.86029000       0.22827329       0.20325282       0.21695945
O        9.63886000       0.07888000       1.24683000      -1.40092312      -2.14397440       1.08871042
O        2.48805000       5.83315000       3.76709000       1.13756643       1.60856193      -2.49619296
O        4.37680000       2.94218000       0.88516000      -1.61973412       0.02784266       1.41525808
O        7.41793000       2.99815000       3.27003000       0.22790836      -0.62518179       0.79301269
O        2.51806000       2.92671000       3.71050000       0.46017845      -0.06762571       0.70464984
O        9.44821000       2.87275000       1.22636000       0.11691085       0.96021613       0.04428879
O        7.42455000       5.72910000       3.35501000       0.31548659       1.25868657       0.17609109
O        4.19233000       0.04180000       0.80109000      -0.02728244       1.02213536       1.04259494
Zn       2.62860000       2.62805000       1.86195000       0.56058871       1.64190973      -1.00094182
Zn       9.39154000       3.06448000       3.51342000      -1.24469700      -1.65783710      -0.79112127
Zn       7.75014000       5.79989000       1.13859000      -1.21107072       0.28172894       0.63133745
Zn       4.27372000       5.81087000       2.98286000      -0.15929540       0.46030112      -0.74452453
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-167.32710887 magmom=11.9996967 free_energy=-167.3271131 stress="-0.017979175657685396 0.0011045271520167225 -0.0031071005127476644 0.0011045271520167225 -0.02847789641145661 -0.006344633124732712 -0.0031071005127476644 -0.006344633124732712 0.003928796181570147" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.03930000       5.79711000       2.52167000       1.52441071       0.21750235      -0.86180723
Cr       5.83151000       3.02633000       2.20421000       1.06717448      -0.35810858      -1.28009074
Cr      10.18240000       1.60858000       0.31392000       0.67730823      -2.17257121      -1.88580690
Cr       0.15054000       4.34942000       0.07783000       0.84793308      -0.53710628       0.83727013
Cr       6.79279000       4.46796000       4.46397000       0.11579254       0.01376624      -0.85180927
Cr       6.76321000       1.37965000       4.54116000       0.58162136       0.80155594      -1.54833230
O        1.59162000       1.23759000       1.20145000      -0.83643064      -0.91424936      -0.16746775
O       10.49051000       4.59281000       3.79634000      -1.23391559      -0.86413859       0.27035572
O       10.54228000       1.37693000       3.67978000      -0.25368724       0.07970574      -0.18354199
O        1.54785000       4.42370000       1.34758000      -0.38338811       0.01315841       0.28073357
O        6.53566000       4.28404000       1.00578000      -0.31032534       0.42762423      -0.46669284
O        5.29852000       1.59689000       3.15184000       0.49676102      -0.62029520       1.08876329
O        5.17550000       4.26260000       3.37268000       0.67953014      -0.11533176       0.57071634
O        6.58134000       1.63477000       0.78590000      -0.31732276       0.72241186       0.20950712
O        9.57193000       5.76423000       1.25236000      -0.57030013       0.63165862       0.29196264
O        2.56355000       5.75560000       3.55574000      -1.93794742       0.42602840       0.89611326
O        4.29566000       2.83861000       0.89715000       0.17419714       1.42863460       0.92388372
O        7.49082000       3.06282000       3.26607000      -0.90773409      -0.57664739       0.80289799
O        2.49235000       2.94622000       3.74048000       0.27563818      -0.02607556       0.41541676
O        9.45926000       2.78676000       1.30268000      -0.10841079       1.81170654       0.27112105
O        7.51092000       5.84612000       3.47562000      -0.17178991      -0.74999880      -0.23085106
O        4.27859000       0.08464000       0.82464000      -0.57665254      -0.58642897       0.98218162
Zn       2.61675000       2.60277000       1.80702000       0.33194835       2.01277231       0.38507996
Zn       9.39342000       3.01878000       3.48071000       0.11599257      -0.62437693      -0.38873145
Zn       7.65129000       0.12484000       1.10936000      -0.08294331      -0.88314393       0.70670563
Zn       4.26434000       0.00484000       2.95169000       0.80254006       0.44194732      -1.06757727
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.21885684 magmom=12.0001274 free_energy=-166.21887329 stress="-0.03095618828543076 0.005316948774190976 -0.026958321373103885 0.005316948774190976 -0.022174381524966015 -0.005807005057503833 -0.026958321373103885 -0.005807005057503833 -0.015124648359867019" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99853000       5.71151000       2.53680000      -1.37677408       1.11258729       0.35636831
Cr       5.94261000       3.00518000       2.14482000      -1.44727161      -0.31939715       0.58981638
Cr      10.27350000       1.62078000       0.29691000      -1.34666378      -2.80975642      -0.28804348
Cr       0.13530000       4.26961000       0.17341000      -3.30237838       2.00761558      -2.22593409
Cr       6.85554000       4.43882000       4.45171000      -2.80394616       0.75741886       0.57033684
Cr       6.79720000       1.33626000       4.52449000      -1.81317849       2.05736259       1.35447608
O        1.61827000       0.99758000       1.14700000       0.21481266       1.78507265       0.17321215
O       10.29891000       4.63676000       3.93761000       0.40866083      -0.84982094      -0.49272758
O       10.63466000       1.49803000       3.64089000      -0.16015126      -1.23549308      -0.33404391
O        1.35715000       4.33194000       1.36274000       2.81575724      -0.18130425       2.37843882
O        6.43638000       4.33308000       1.01001000       1.57077410       1.39012278      -0.00136190
O        5.47432000       1.55046000       3.21020000      -0.80243683      -0.34277281       0.11729868
O        5.18262000       4.21546000       3.27941000       0.69760331       0.93900066       1.47284956
O        6.57979000       1.84361000       0.73462000       1.08433894      -0.92378038       0.24413082
O        9.43807000       5.71628000       1.33729000       0.44752336       1.04350000      -0.19852854
O        2.37884000       5.76882000       3.51466000       2.40597163      -0.15713518       1.72210950
O        4.31472000       2.95894000       1.06026000       0.30298728      -0.32649725      -0.98574005
O        7.37226000       3.00820000       3.40607000       2.21661209      -0.93472564      -0.88780726
O        2.56072000       2.93590000       3.80577000       0.48836452       0.15132093      -0.58228315
O        9.49822000       2.89793000       1.33784000       0.30243036      -0.71101637      -0.81744250
O        7.54283000       0.05042000       3.57464000       1.05858738      -1.71845447      -1.86267875
O        4.31303000       0.02251000       0.92614000       0.12926092       0.47149778      -0.98819717
Zn       2.61017000       2.67797000       1.77244000      -0.77335547       0.07057347       0.34853578
Zn       9.39187000       2.93355000       3.42843000      -0.30286705       0.34903990      -0.23648346
Zn       7.54873000       0.24640000       1.11572000       0.56886056      -1.13820564       0.30762326
Zn       4.28599000       0.06045000       2.87399000      -0.58352206      -0.48675291       0.26607567
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.91190145 magmom=12.0001454 free_energy=-165.9150914 stress="-0.016143654023040906 0.008404738532057851 -0.03760080251322065 0.008404738532057851 -0.011620806194702401 0.0013213704921888722 -0.03760080251322065 0.0013213704921888722 -0.0019943983381835156" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90166000       5.67450000       2.58443000       1.92172515       0.56441350       1.40978816
Cr       6.00404000       2.99990000       2.11395000       1.28442419       0.89829607       1.24815582
Cr       0.13540000       1.54141000       0.25767000       0.27521345      -1.71919086      -0.60792294
Cr      10.15996000       4.21532000       0.18276000       1.07221619       2.13347322      -0.82987864
Cr       6.79215000       4.45052000       4.46496000       1.88120022      -0.16582688      -0.28719408
Cr       6.78169000       1.35790000       4.53560000       2.22847425       1.19196563      -0.07999114
O        1.63938000       1.11138000       1.10005000       0.83676788       0.20148082       1.53405301
O       10.18191000       4.51155000       4.00655000       1.60918751       0.05137517      -0.76948143
O       10.73422000       1.37942000       3.58863000      -1.43487623       0.35472491      -0.37384803
O        1.43005000       4.25387000       1.63531000      -1.32896487       1.30113221      -1.19868924
O        6.53208000       4.56957000       0.98632000      -0.80767424      -2.21207863       1.33705479
O        5.52120000       1.47555000       3.32715000      -1.94253368       1.02219534      -2.10213455
O        5.39185000       4.28917000       3.43663000      -1.83740951       0.20900407      -1.18887212
O        6.71166000       1.93146000       0.72966000      -0.30063797      -0.69683623      -0.14400705
O        9.44367000       0.06644000       1.40950000       0.06250415      -0.44861817      -1.07085369
O        2.47714000       5.74353000       3.78429000       0.05221700      -0.34883668      -1.20074732
O        4.45145000       3.02846000       1.05494000      -1.77384869      -0.99103413      -0.25972345
O        7.49758000       2.85290000       3.42098000      -0.55282670       0.85749679      -0.82785907
O        2.74054000       2.92889000       3.75785000      -1.13329556       0.29263061       1.35358932
O        9.54251000       2.84411000       1.25942000      -0.64397503      -0.65258073       0.26677246
O        7.65943000       5.75980000       3.48350000      -0.79905883       0.74646451       0.47818570
O        4.34617000       0.02814000       0.84144000      -0.83984767       0.36217358       1.34582254
Zn       2.55686000       2.77731000       1.75811000       0.77282977      -0.65787669       0.13559199
Zn       9.38987000       2.84175000       3.35167000       0.50418718      -0.19168296      -0.16551296
Zn       7.47015000       0.31580000       1.14331000       1.68651374      -1.05764415       1.07854888
Zn       4.28290000       0.09489000       2.79716000      -0.79251171      -1.04462033       0.91915307
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.98068022 magmom=11.9997537 free_energy=-164.98565367 stress="-0.0025442626656008685 0.008643553925462448 -0.005054809828616868 0.008643553925462448 -0.05288460552975259 0.0027710849867370628 -0.005054809828616868 0.0027710849867370628 -0.03107579292671202" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.84756000       5.63068000       2.70077000       1.18383095       3.15336821      -1.07932022
Cr       6.11961000       3.04592000       2.13556000      -3.78683829      -1.69604161       0.25161736
Cr       0.20690000       1.42678000       0.17492000       1.54768306       0.12155212       1.49631416
Cr      10.06869000       4.19236000       0.13670000       3.66346130      -0.73448675       2.74749899
Cr       6.81184000       4.50186000       4.48931000      -1.16569116      -1.10200459      -0.05004339
Cr       6.85374000       1.43713000       4.50702000      -1.36006237       0.10272418      -0.13322942
O        1.69590000       1.36616000       1.25591000      -0.92243032      -1.97677557      -0.11088577
O       10.36244000       4.39144000       3.87271000      -3.02553567      -0.99618684       0.74961630
O       10.65179000       1.28535000       3.57701000      -0.42345648       1.54167369       1.22143493
O        1.30826000       4.42881000       1.71895000       1.25619098      -2.43493594      -3.41209200
O        6.47890000       4.43811000       1.17577000       1.09238967       2.40620313      -1.50505884
O        5.33101000       1.63126000       3.17314000       1.36430594       0.19333093       0.49798867
O        5.35675000       4.40961000       3.43125000      -0.03852748      -0.83227564      -0.28407715
O        6.78702000       1.95039000       0.72994000      -0.67671982      -0.61534735      -0.58091490
O        9.54652000       0.19677000       1.37792000      -1.72946764      -2.61017529      -0.13047607
O        2.62378000       5.64985000       3.93007000      -0.82858495       0.53940217      -1.80481939
O        4.39940000       2.91183000       0.98770000       0.08474108       0.78551031       0.18737524
O        7.51592000       2.85589000       3.27462000       0.94399331       0.81849255       1.52522176
O        2.74134000       2.95393000       3.92873000      -1.02151076       0.43776682      -0.61901228
O        9.44717000       2.61291000       1.21405000      -0.04130535       1.94191872      -0.63601293
O        7.63512000       5.74972000       3.53510000       0.58404756       1.31173789      -0.47927521
O        4.26530000       0.07932000       0.84564000       0.52880724       0.42464571      -0.43124699
Zn       2.52116000       2.88828000       1.76031000       1.46114247       1.16227831       0.54089923
Zn       9.42303000       2.71496000       3.23825000       0.15453214      -0.04771393      -0.29185978
Zn       7.46115000       0.31880000       1.24132000       1.38428222      -1.56265909       1.21550629
Zn       4.22606000       0.07799000       2.75597000      -0.22927766      -0.33200217       1.11485143
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.92962073 magmom=12.0000133 free_energy=-165.93315136 stress="-0.0042873144264020955 0.011970410441030949 -0.00758879671077023 0.011970410441030949 -0.024137984594163914 0.004414041434750662 -0.00758879671077023 0.004414041434750662 -0.021005850012463245" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.84939000       5.67456000       2.75627000       0.19016018      -0.70704378      -1.43599135
Cr       6.08153000       3.03282000       2.17569000      -1.09950824       1.81066589      -3.16385658
Cr       0.37478000       1.33046000       0.18482000      -3.52359077       0.32680975       0.33663801
Cr      10.13046000       4.12951000       0.20938000      -2.65350806       0.82529445      -0.55522744
Cr       6.80383000       4.55308000       4.52732000      -0.17116720      -0.35821628      -0.11356063
Cr       6.87197000       1.54455000       4.43766000      -0.83487786      -0.41936055       0.22724302
O        1.55025000       1.34099000       1.42180000       1.49218401      -0.22469830       1.33095694
O       10.25542000       4.23628000       3.80652000       1.08677532       1.44315919      -0.16546255
O       10.56739000       1.30382000       3.77611000       0.74406759      -1.55717735      -0.25902075
O        1.26948000       4.44194000       1.33554000       2.88054265       0.26861159       2.83911259
O        6.49969000       4.52053000       1.12570000      -0.38122076       0.08952328      -0.91172997
O        5.35130000       1.82176000       3.09678000      -0.97963407      -3.55139130       2.63943414
O        5.25504000       4.37150000       3.32428000       0.89133789       0.36820616       0.43070355
O        6.69787000       1.88240000       0.70546000       0.22239723      -0.31819671       1.40879769
O        9.45300000       5.72808000       1.35349000       0.28167485       0.39752211      -0.13578979
O        2.54644000       5.64665000       3.75299000      -1.08946717       0.65955785      -0.64286234
O        4.36017000       2.89597000       0.93229000      -0.34126925       1.51705489       0.49686836
O        7.55834000       3.05764000       3.31912000       0.23936348       0.16637739       0.49856493
O        2.60938000       2.95668000       3.93024000       1.24826087      -1.49039245      -2.29726801
O        9.35798000       2.65863000       1.07297000       0.83764887      -0.51513950       0.79976422
O        7.61857000       0.14243000       3.58567000       0.05743568      -0.11276842      -1.47223393
O        4.25512000       0.13417000       0.77680000      -0.36103226       0.09352355       0.68997061
Zn       2.55712000       3.05397000       1.79158000       0.61345148      -0.38432468       0.06989673
Zn       9.46356000       2.58151000       3.08348000      -0.94774796       1.29130455      -0.41137741
Zn       7.52812000       0.24512000       1.42213000       0.53987112       0.18125663       0.25947238
Zn       4.15099000       0.03956000       2.75630000       1.05785237       0.19984202      -0.46304241
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.22204916 magmom=11.999839 free_energy=-166.2221733 stress="-0.005047000783198546 0.022423004682256317 -0.0089502360687549 0.022423004682256317 -0.003754719137641782 -0.002072114470339923 -0.0089502360687549 -0.002072114470339923 -0.021167124622668818" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.85714000       5.69064000       2.71621000       0.43167494      -0.72547429      -1.69053354
Cr       5.97313000       3.07157000       2.11924000       0.03293249       0.01871734       0.18424334
Cr       0.38016000       1.28580000       0.21906000      -1.24658625       0.23567727      -1.58035889
Cr      10.10711000       4.09734000       0.28378000       1.43428906       0.74449570      -2.26959373
Cr       6.76981000       4.60751000       4.52508000       0.46694735       1.29801514      -0.41232966
Cr       6.83078000       1.60969000       4.41758000      -0.75409996      -0.09344610      -0.12966924
O        1.52400000       1.26142000       1.59819000      -0.37913944       0.53361748      -1.32304243
O       10.34920000       4.31285000       3.73257000       0.26658858      -1.22513874      -0.12304049
O       10.56599000       1.12442000       3.91357000      -1.84018589       1.59968011      -0.20747993
O        1.49145000       4.45391000       1.23952000      -1.17985409       0.96172881      -0.16245255
O        6.45095000       4.56958000       0.92075000       0.90027375      -0.71583947       1.07878668
O        5.33714000       1.59557000       3.29005000       0.18113293       0.82371133      -0.30415997
O        5.35479000       4.35066000       3.34156000      -1.07817043       0.54380141      -0.79437618
O        6.59006000       1.75843000       0.88804000       0.14019520       0.20910962       0.69019780
O        9.44659000       5.51176000       1.36438000       0.10400387       1.40546751       0.25757496
O        2.34765000       5.73839000       3.55986000       2.57479562      -0.94669806       1.65735550
O        4.35170000       3.11832000       0.96619000       0.26993514      -0.50867914       0.18072583
O        7.58014000       3.21916000       3.39376000      -0.36155815      -1.40692826      -1.01773885
O        2.64644000       2.71844000       3.66000000      -0.29661584      -0.03403912       2.32214722
O        9.43915000       2.69054000       1.05222000      -0.06023933      -1.25575681       1.24239001
O        7.59503000       0.26157000       3.45448000       0.25241042      -0.22094979       0.74488847
O        4.25531000       0.21583000       0.75228000      -0.53938645      -0.73781498       1.00977120
Zn       2.62287000       3.16236000       1.82411000       0.54432395      -1.66489927       0.13547325
Zn       9.46251000       2.53040000       2.96222000      -0.06400265       0.85918908       1.80265971
Zn       7.60055000       0.18952000       1.57327000      -0.49226351      -0.03800445      -1.23286887
Zn       4.13859000       0.01867000       2.74806000       0.69259870       0.34045771      -0.05856966
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.54465918 magmom=12.0000548 free_energy=-166.5484389 stress="-0.021125660623545657 0.011067631289705062 -0.012171762917288475 0.011067631289705062 -0.010905538948181363 0.011265301612619811 -0.012171762917288475 0.011265301612619811 -0.044478051355173034" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.87832000       5.66448000       2.61019000       2.29413298       1.31509089       1.10645723
Cr       5.91219000       3.10357000       2.08914000       1.37898254       0.04202007       1.38332674
Cr       0.31201000       1.29535000       0.17280000      -3.07436402      -2.34918045       0.03643473
Cr      10.14552000       4.07123000       0.24045000       1.05124815       0.00281723       0.26040351
Cr       6.76719000       4.71516000       4.48149000       0.20479875      -0.96318381       1.08611573
Cr       6.76540000       1.64069000       4.42272000       0.23418917      -0.14398137       0.97426215
O        1.45097000       1.29995000       1.47143000       1.40217793       0.11499279       1.16455557
O       10.56466000       4.24821000       3.65995000      -1.14246330      -0.98805753      -0.43069458
O       10.34625000       1.14797000       3.91648000       0.75443575      -0.81854982      -0.55548190
O        1.51685000       4.58627000       1.20083000       0.43050312      -1.33679060       0.41289229
O        6.49416000       4.43739000       0.92112000       0.84321772       0.52892890      -0.04370217
O        5.34200000       1.56256000       3.39013000      -1.20970857       1.27596201      -0.93802025
O        5.35283000       4.42709000       3.30720000      -0.62850280      -0.22244222      -0.24380900
O        6.46908000       1.69235000       1.09211000       0.09895921      -0.24896607      -0.64488542
O        9.50643000       5.57037000       1.38147000      -1.35396693       0.24341126      -1.00856035
O        2.49131000       5.69488000       3.67396000      -0.43185319      -0.70327070      -0.44969883
O        4.37995000       3.23573000       1.01238000      -1.19848557      -1.08228185      -0.77192889
O        7.48233000       3.10313000       3.29712000       0.53113912       0.01044475       0.37480919
O        2.61145000       2.54539000       3.80619000       0.92737120       3.19700654      -1.90466520
O        9.49467000       2.58220000       1.15612000      -0.18257208       1.77284839      -1.14624490
O        7.58674000       0.24768000       3.54100000       0.64621631       0.43387770      -0.28559723
O        4.23096000       0.21032000       0.83591000       0.06397262      -0.44930008      -0.19595421
Zn       2.68538000       3.16563000       1.85575000      -0.87761409      -0.87360276       0.23588024
Zn       9.45329000       2.53323000       2.96918000      -0.55120166       0.81116606       2.28900615
Zn       7.62575000       0.15334000       1.61973000      -0.59017682      -0.02631138      -1.16344885
Zn       4.17064000       0.02275000       2.74192000       0.37956445       0.45735206       0.45854827
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.86957348 magmom=11.9999805 free_energy=-166.87554867 stress="0.00432522535283271 0.011391329871538718 0.013208539286656903 0.011391329871538718 -0.014893188946974802 -0.001157538173958605 0.013208539286656903 -0.001157538173958605 -0.02390584637970521" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.99664000       5.67897000       2.53391000       0.39961787      -0.47187353       0.20358002
Cr       5.92841000       3.12100000       2.12045000       0.07926692      -0.65467162      -0.40273608
Cr       0.11986000       1.23654000       0.12276000       0.48191015       0.98399992       0.12248831
Cr       0.09552000       4.02660000       0.18708000      -0.09305918       2.09423990      -0.18743524
Cr       6.77242000       4.78181000       4.45408000       0.60847518      -3.27475790       0.82184621
Cr       6.68692000       1.66719000       4.49101000      -0.94290574      -0.16569243       0.09220531
O        1.50101000       1.38727000       1.34381000      -0.41331686      -1.01772163       0.64350307
O       10.67308000       4.06708000       3.55327000      -1.21357139       1.25937587      -0.78109917
O       10.29367000       1.01865000       3.77701000       0.86102596       0.40999753      -0.00027537
O        1.54247000       4.48941000       1.22343000       0.37562590      -0.17517033       0.28130143
O        6.64104000       4.35418000       0.96339000      -0.80003021       0.50658076      -0.55074191
O        5.19320000       1.78972000       3.37870000       0.13155422      -0.78452809       0.17909870
O        5.34606000       4.45200000       3.31463000       0.07962504       0.09933644       0.23780663
O        6.32725000       1.60404000       1.15070000       1.01417805       0.11232917      -0.15974542
O        9.45366000       5.69393000       1.25986000       1.02491728      -0.38951959       0.57352527
O        2.56686000       5.59767000       3.76631000      -0.92081449       0.87188440      -1.43610821
O        4.31512000       3.17039000       0.92541000       0.70541973       0.28581468       0.24869846
O        7.45151000       2.93165000       3.26516000       1.20103905       1.23144439       0.66105386
O        2.67884000       2.79498000       3.77964000       0.37571866      -1.70551763      -0.00026737
O        9.45546000       2.74490000       1.07756000      -0.47776972      -1.14627208       0.82328538
O        7.66077000       0.26478000       3.69437000       0.14686937       0.41630803      -1.86924229
O        4.22171000       0.15974000       0.85094000      -0.78120926       0.52364900       0.34541253
Zn       2.69950000       3.10960000       1.90473000      -0.75083233      -0.84057369      -0.25736832
Zn       9.41423000       2.58694000       3.10084000      -0.33729848       0.68844215      -0.01992192
Zn       7.60711000       0.11450000       1.58763000      -0.73882232       0.30219134      -0.15879787
Zn       4.22951000       0.06410000       2.76185000      -0.01561341       0.84070494       0.58993398
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.88510459 magmom=12.0000245 free_energy=-165.8908034 stress="-0.008289068837721989 0.011755439703392783 -0.010691039787765203 0.011755439703392783 -0.006215916997357799 -0.015080964480642108 -0.010691039787765203 -0.015080964480642108 -0.03255579026234659" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01441000       5.70415000       2.42672000      -1.89195129       0.13508786      -2.07563576
Cr       5.97583000       3.08323000       2.14959000       0.24302629      -0.23173463      -0.47889202
Cr      10.07869000       1.21406000       0.10163000       2.28106444       2.42715749       0.62601244
Cr       0.22570000       4.00604000       0.09898000      -3.82487508       1.44720382       0.54399239
Cr       6.81188000       4.70722000       4.48116000       1.83080234      -0.21910200      -0.82010516
Cr       6.55885000       1.65974000       4.56878000       1.14561194      -1.32897442      -1.91980847
O        1.52331000       1.30221000       1.34173000       0.32044307      -0.19415334       0.19290879
O       10.65321000       4.15912000       3.40507000      -0.06570033      -0.47499452       0.99448755
O       10.39337000       0.95136000       3.62055000      -1.47576036       1.82139939       0.54339956
O        1.55443000       4.30143000       1.23674000       0.93525728       0.76199182      -0.13575212
O        6.59461000       4.34187000       0.90805000       0.07845930       0.44416197       0.63939963
O        5.05839000       1.93008000       3.41425000       0.86049178      -1.23435301       0.17063298
O        5.43531000       4.49017000       3.37089000      -1.14107886       0.20634548      -1.07113416
O        6.30518000       1.58213000       1.12357000       0.93895538       0.12417893       0.31590932
O        9.55535000       5.71055000       1.20873000      -0.77447205      -1.43805575       0.70794089
O        2.46065000       5.64199000       3.58742000       1.85199535       0.21864491       0.91784081
O        4.39401000       3.16270000       0.91200000      -0.86091388       0.67718015       1.78956835
O        7.52250000       2.96298000       3.39546000      -1.27959225       0.84065897      -0.04158828
O        2.83782000       2.94845000       3.76290000       0.63838375      -2.12417579       0.06182154
O        9.32324000       2.88579000       1.06833000       0.89560766      -0.30245125      -0.52398490
O        7.68635000       0.29877000       3.55878000      -1.61637538      -0.64456008       0.35816847
O        4.13029000       0.13888000       0.81168000      -0.41234658       0.27094554       1.22631957
Zn       2.66376000       2.97396000       1.93481000      -0.09742264      -1.29434430      -1.60820032
Zn       9.35936000       2.68911000       3.27428000       1.08565367      -0.07823435      -0.61092690
Zn       7.54579000       0.08242000       1.52977000       0.55798137       0.07153830       0.15219792
Zn       4.30328000       0.16862000       2.82808000      -0.22324494       0.11863879       0.04542790
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.5936088 magmom=12.0000247 free_energy=-165.59726033 stress="-0.010644407332248097 -0.009726699839259072 -0.027266588241804907 -0.009726699839259072 -0.023415244594736255 0.0082941520538258 -0.027266588241804907 0.0082941520538258 -0.018181647155389575" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.11278000       5.70431000       2.25135000      -1.84669692      -2.19268543       1.95099300
Cr       6.02591000       3.02476000       2.17951000      -2.02517007       1.76047985       0.10044976
Cr       9.98329000       1.30258000       0.11462000       2.21496438      -0.27734429      -0.67902941
Cr       0.19785000       4.02608000       0.01502000      -0.75866448       1.89070133       0.41733380
Cr       6.89193000       4.65000000       4.49685000      -3.60031158      -0.08061889       1.59315029
Cr       6.49477000       1.55907000       4.56313000       2.75618772       1.07186224       0.76629056
O        1.55786000       1.21685000       1.33055000      -0.01620421       2.23790479      -1.57291074
O       10.67023000       4.33658000       3.47517000      -0.47933235      -0.59228885       0.00774065
O       10.34617000       1.24226000       3.59294000       0.73356000      -0.87532294       0.05471495
O        1.61693000       4.30733000       1.14223000       0.68992807      -0.00830239       0.11292198
O        6.51743000       4.38591000       0.91373000       2.03162291       0.11304201       0.57035003
O        5.13512000       1.86609000       3.48287000       0.27004944       0.53888382      -0.67767071
O        5.44494000       4.54148000       3.26613000      -0.12899724      -0.59392189      -0.23084236
O        6.41900000       1.63074000       1.07229000       0.30154321      -0.42645445      -0.22477967
O        9.57136000       5.59185000       1.21657000      -0.62200374       0.96459228      -0.73982585
O        2.56682000       5.75428000       3.49134000      -0.36598741      -0.23131759       1.01940926
O        4.38986000       3.21955000       1.17749000      -0.40698424      -1.50866904      -1.28660413
O        7.38985000       3.13817000       3.52662000       1.96104767      -1.70515833      -1.01956881
O        2.94947000       2.71158000       3.83442000      -2.10408716      -0.77124892      -0.07541726
O        9.35713000       2.87109000       0.98323000       0.02169369      -0.56885344       0.62228706
O        7.40731000       0.21389000       3.47470000       0.79411273       1.77952237      -0.06822991
O        4.07994000       0.13146000       0.85333000       0.65701591      -0.62251950       0.42872826
Zn       2.62150000       2.76648000       1.88871000      -0.01388783       0.32006745      -0.12462273
Zn       9.34483000       2.80450000       3.43033000      -0.26605734       1.15349030      -0.56319649
Zn       7.49895000       0.05828000       1.47831000       1.09153115       0.29915863       0.29974633
Zn       4.37628000       0.28465000       2.90739000      -0.88887230      -1.67499911      -0.68141785
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.75880082 magmom=12.0000722 free_energy=-165.77754999 stress="-0.03543133048069004 -0.011728901611744204 -0.014935172464351566 -0.011728901611744204 -0.044570738152665976 -0.005260646042751194 -0.014935172464351566 -0.005260646042751194 -0.025501500595857405" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.10804000       5.64495000       2.17952000      -0.79122770       1.62237075       1.51457045
Cr       5.98500000       3.05709000       2.20950000       0.60974667       0.49056814      -1.05835056
Cr      10.01417000       1.37345000       0.08612000      -0.23385595      -2.93168899       0.92309724
Cr       1.89723000       4.07613000       4.57959000       0.89624200       0.93220313       2.04709526
Cr       6.79743000       4.62989000       4.52555000       0.21091056      -1.95597434       0.43763964
Cr       6.58723000       1.48641000       4.61583000       2.12118950       2.81406010       1.42367328
O        1.52648000       1.30665000       1.15861000      -0.73367541      -1.82166424       0.76376685
O       10.66537000       4.44717000       3.59351000      -2.00245590      -0.10684528      -1.67934852
O       10.46108000       1.36303000       3.61231000      -0.89201047      -0.85010519      -1.02169935
O        1.67920000       4.41096000       1.09641000       0.19055645      -1.41994015      -0.23324258
O        6.65368000       4.34376000       0.96349000      -0.54887789      -0.32474891      -0.66187635
O        5.28564000       1.89884000       3.44418000      -1.31867538      -0.64128346       0.20096885
O        5.43847000       4.46337000       3.23011000      -1.22551690       0.79401119       0.66959650
O        6.52700000       1.67179000       0.95855000      -0.32513805       0.03321119       0.07070438
O        9.51851000       5.63047000       1.13545000       0.61935605       0.20564427       0.44586622
O        2.57929000       5.78368000       3.54196000      -0.27801470      -0.63766878      -0.54017442
O        4.34425000       3.04116000       1.21818000      -0.16982065       0.10615366      -1.20796414
O        7.49012000       3.07537000       3.48632000      -0.63583935      -0.15061274      -0.20736047
O        2.60674000       2.49931000       3.88884000       1.81898465       3.28534971      -2.85143876
O        9.42524000       2.76977000       1.03865000      -0.13516496       1.03191330       0.82859571
O        7.27286000       0.27454000       3.49335000       1.84813796      -1.24282722      -1.13697715
O        4.21229000       0.13798000       0.93189000      -0.41418011       0.03498294       0.86756854
Zn       2.59335000       2.60301000       1.83760000       0.55397699       1.49162229       0.24086297
Zn       9.32919000       2.94921000       3.54352000       0.65996835      -0.14035285      -0.22411707
Zn       7.51199000       0.06140000       1.44843000       0.89251989       0.71284230       0.56952824
Zn       4.40700000       0.30949000       2.95119000      -0.71713566      -1.33122085      -0.18098475
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.30564221 magmom=11.9998545 free_energy=-166.31947816 stress="-0.027621302942183092 -0.023238528952824928 -0.028346509492394662 -0.023238528952824928 -0.015944731778225685 0.005896849134699345 -0.028346509492394662 0.005896849134699345 -0.009821604544536866" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.06128000       5.63352000       2.20305000      -1.21061467      -0.49453354       0.79497680
Cr       5.95026000       3.12646000       2.18208000      -0.32255891      -0.93823697       1.16038284
Cr      10.02374000       1.36712000       0.08516000       0.50075088       1.14245403      -0.16891574
Cr       1.87152000       4.14754000       4.58243000      -0.26081268       0.53025331       0.54800803
Cr       6.68289000       4.54288000       4.58837000       1.17264268       0.17579478      -0.17928261
Cr       5.05115000       1.52772000       0.02927000      -0.74768448      -1.13461612      -3.89735732
O        1.40879000       1.13788000       1.10107000       2.31447482       1.67032943      -0.40208929
O       10.46342000       4.52170000       3.48814000       0.97745767      -0.00182775       0.87596596
O       10.51765000       1.28206000       3.53781000      -1.20507975       0.26894791      -0.59980134
O        1.64672000       4.34206000       1.05544000      -0.17756511      -0.55736735       0.32658059
O        6.65694000       4.24128000       0.83674000       0.01095591       1.14467712       0.17667307
O        5.27825000       1.85024000       3.44916000       0.06121106      -0.61786132      -0.10205309
O        5.31858000       4.46051000       3.37020000      -0.33951001      -0.32569887      -0.88683727
O        6.57360000       1.72360000       0.89956000       1.84507657      -0.50488598       1.27303805
O        9.57436000       5.72818000       1.12524000      -1.44558662      -1.23886519       0.28826893
O        2.48108000       5.68959000       3.48518000       1.10794086       0.49487052      -0.03444051
O        4.33026000       2.90868000       1.03134000      -0.50405789       1.40027777       0.83091165
O        7.42837000       2.99648000       3.39091000       0.36183919       0.56953546       0.66070710
O        2.48298000       2.78980000       3.54144000      -0.18972149       0.09390604       2.92164435
O        9.50183000       2.76437000       1.18829000       0.15539865      -0.09215420      -1.46326216
O        7.43337000       0.18028000       3.49569000      -0.29606610      -0.08134268       0.46127511
O        4.34612000       0.08260000       1.04718000      -0.19557669       0.08173132      -0.46791584
Zn       2.58108000       2.52197000       1.79060000      -0.39091719       0.63164173      -2.53893929
Zn       9.34158000       3.08620000       3.63589000      -0.59868527      -1.43244544      -0.48410367
Zn       7.57077000       0.09761000       1.44644000       0.20041844      -0.37477754       0.54282707
Zn       4.39475000       0.25825000       2.98550000      -0.82372987      -0.40980647       0.36373859
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.73219314 magmom=11.999961 free_energy=-165.74729407 stress="-0.024252981547438646 -0.016355473260442174 -0.013435762144158234 -0.016355473260442174 -0.029367802943289584 -0.006213661503204978 -0.013435762144158234 -0.006213661503204978 -0.009254343932815925" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.96653000       5.60062000       2.25566000       0.46658446       1.93275483      -1.35769344
Cr       5.89551000       3.14488000       2.18432000       0.38860256      -1.68243741       0.39137853
Cr      10.00496000       1.44603000       0.08050000       2.21944675      -1.73775922      -1.57804254
Cr       1.85119000       4.22218000       4.63094000      -0.77444732       1.81230551       0.32438033
Cr       6.63319000       4.47741000       4.61607000       1.23895816       1.38733431      -0.93188108
Cr       6.99499000       1.48758000       4.58428000      -1.33915998      -1.00971108      -1.14601512
O        1.57922000       1.12631000       0.98895000      -1.20888448      -1.23723829      -0.29913281
O       10.43318000       4.59152000       3.51606000      -0.14222880      -1.11848849       1.37054576
O       10.47476000       1.25277000       3.48376000      -0.25136214       0.86089914      -0.21773958
O        1.50054000       4.21695000       1.09163000       0.86661520       0.80730928       1.30780880
O        6.61570000       4.31469000       0.76017000       0.26175464       0.01344810       1.16474778
O        5.34684000       1.71877000       3.46888000       0.29400279      -0.02567771      -0.28445781
O        5.24127000       4.38745000       3.46301000      -0.09032386       0.31808035      -0.56667539
O        6.79143000       1.73967000       0.99263000      -0.96974182       0.57029040      -0.53145215
O        9.47391000       5.69973000       1.14096000       0.70710355       0.14259967      -0.27755276
O        2.49899000       5.66726000       3.40947000      -0.10691994       0.84509097       0.58224829
O        4.32129000       3.03958000       1.00803000       0.00254709      -1.16412171       0.99453390
O        7.34266000       3.03407000       3.39665000       2.24869945       0.25223705       0.54114092
O        2.46724000       3.10645000       3.53502000       0.50419804      -3.52165196      -1.14977773
O        9.59244000       2.72653000       1.08842000      -1.35862758       1.65324594       0.99623055
O        7.56058000       5.82732000       3.60528000      -0.35532760       1.14305163      -0.92116434
O        4.46938000       0.09927000       0.97581000      -0.66440689       0.25900625       0.98573413
Zn       2.55605000       2.49161000       1.65040000       0.34229248       1.74344562       0.22025485
Zn       9.33430000       3.14655000       3.70638000      -1.14586919      -1.55769582      -0.04538138
Zn       7.63484000       0.11273000       1.47783000      -0.76448279      -0.76458886       0.71123381
Zn       4.34467000       0.18621000       3.03453000      -0.36902276       0.07827149      -0.28327148
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.10588128 magmom=12.0001801 free_energy=-166.11477549 stress="-0.046854213633773185 -0.016170006685694863 -0.025413115265450266 -0.016170006685694863 -0.00733911119869463 0.0016992879528104521 -0.025413115265450266 0.0016992879528104521 -0.003394555943079706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87621000       5.66394000       2.25367000       0.52723911       1.95763086       2.04453003
Cr       5.85658000       3.06783000       2.21662000       2.98192473      -0.36417794       0.77424018
Cr      10.07656000       1.50817000       0.00410000       0.67226121       0.85388865       0.20530951
Cr       0.07780000       4.33657000       0.00001000       0.29354481      -2.77935849      -1.22074049
Cr       6.66457000       4.50276000       4.60920000       0.92765883      -0.30852586       1.05236114
Cr       7.09468000       1.36780000       4.40086000      -0.56507328       2.69917207       1.49726514
O        1.57134000       0.96156000       0.79871000       0.51045280       1.21543613       1.08143214
O       10.46810000       4.55000000       3.76971000      -0.95241447       0.32251758      -1.44459433
O       10.49644000       1.39971000       3.47871000      -0.77802870      -0.63108542      -1.15320118
O        1.40539000       4.24375000       1.30370000       0.97385635      -0.56290135      -0.42226866
O        6.56027000       4.36270000       0.99604000      -0.13768160       0.03667629       0.44020630
O        5.55603000       1.60071000       3.38843000      -0.95067904      -0.43990235      -0.05651407
O        5.23256000       4.26345000       3.42689000      -0.56506877       1.01332862       0.35624882
O        6.82393000       1.84057000       0.99698000      -1.01320873      -1.07139282      -0.80290607
O        9.50222000       5.73885000       1.11318000      -0.31486775       0.71442476       0.50109729
O        2.42726000       5.78313000       3.43224000       0.02570549       0.07201379      -0.29361133
O        4.35502000       3.06109000       1.20021000      -1.16473253      -0.39287058      -1.57314366
O        7.52636000       3.09141000       3.46836000      -2.30231414      -0.29970121      -0.72266874
O        2.49075000       2.89110000       3.57035000      -0.01983347       0.34713487       0.61172414
O        9.45690000       2.84414000       1.05715000       0.41371362      -0.48651819      -0.53961959
O        7.61434000       5.80702000       3.56216000       0.92503795      -0.49740983      -1.50009403
O        4.52605000       0.20127000       0.92145000      -0.79776960      -1.03711326       0.91399360
Zn       2.53248000       2.53710000       1.48017000      -0.60657977       0.19962550       0.66085765
Zn       9.27777000       3.11736000       3.78428000       2.33167100      -0.80864219       0.26516350
Zn       7.65737000       0.08993000       1.55545000      -0.75915412      -0.02424810      -0.28902068
Zn       4.27652000       0.11579000       3.07848000       0.34434008       0.27199847      -0.38604661
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.07510985 magmom=11.9999322 free_energy=-165.08996162 stress="-0.04728825181094541 -0.029943779997267078 -0.03545513054711528 -0.029943779997267078 -0.011361786524453573 0.00797003165208089 -0.03545513054711528 0.00797003165208089 -0.020677382081295194" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97581000       5.81140000       2.32598000       0.26372145      -0.71678732       0.32003811
Cr       5.93082000       2.96105000       2.28053000      -2.12307837       1.26450871      -0.40587693
Cr       1.75592000       1.62733000       4.58300000      -1.63175975      -2.83789126       1.88702192
Cr       1.86534000       4.34190000       4.64986000      -0.16512715       0.46033912       0.30191308
Cr       6.75847000       4.52894000       4.64509000      -0.74849628      -0.66039325       0.76688788
Cr       7.14347000       1.32686000       4.31208000      -2.13030383      -0.62340508       1.29873061
O        1.55866000       0.99403000       0.78484000       0.34245754       0.96660996       0.88078989
O       10.38482000       4.56226000       3.79088000      -0.24216953       0.31082566      -0.95497287
O       10.50759000       1.46338000       3.42621000      -0.63211161       0.00514342      -0.05077472
O        1.40892000       4.23931000       1.41452000      -0.49871285       0.30273586      -0.91802292
O        6.46431000       4.40493000       1.30687000       0.56461086       0.02167107      -1.88218248
O        5.63942000       1.42487000       3.25575000      -1.64586334      -0.33851707      -0.14423204
O        5.21992000       4.28963000       3.49328000       0.00870016      -0.46123374       0.35625847
O        6.65815000       1.77129000       0.81779000       2.17261038       0.07890637       1.01314318
O        9.53499000       0.07447000       1.14922000      -1.21369932      -0.48758008      -0.91149130
O        2.31778000       0.04081000       3.42309000       1.89787323      -0.66065050       0.46351937
O        4.32517000       3.04176000       1.17379000       0.40873480      -0.02698591      -0.80037155
O        7.37059000       3.04494000       3.45012000       2.50895145      -0.37335023       0.61875471
O        2.61363000       2.67962000       3.62670000       1.54211662       3.24462160      -1.44210753
O        9.37121000       2.86249000       0.92408000       0.43998428      -0.20543226      -0.03824793
O        7.78896000       5.74422000       3.41410000       0.06371737       0.52051366       2.54064142
O        4.45995000       0.23528000       0.94115000      -0.07433058      -0.07288119      -0.42997928
Zn       2.48085000       2.60968000       1.32813000       0.37040633       0.18653620       0.48083270
Zn       9.30021000       3.03220000       3.88594000       0.38379771      -0.27901036      -0.01457105
Zn       7.62810000       0.06222000       1.60932000      -0.06229681       0.26990879      -2.28433759
Zn       4.22806000       0.05410000       3.10116000       0.20026725       0.11179783      -0.65136315
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.16560015 magmom=12.000032 free_energy=-165.17491194 stress="-0.03271024086210409 -0.01546142676681355 -0.014905387084025537 -0.01546142676681355 -0.02463575863458262 0.0010230621135774347 -0.014905387084025537 0.0010230621135774347 -0.007120343957024992" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.93167000       0.05270000       2.40973000      -0.55088596      -0.85176550      -1.38247800
Cr       5.90760000       2.92601000       2.32214000      -0.49743746       0.33166185      -0.52675039
Cr       1.79351000       1.68142000       4.57074000       1.43065607      -2.97913918       0.11403487
Cr       1.88506000       4.31892000       4.64970000      -1.08427706       1.99342321      -1.74754243
Cr       5.04591000       4.54344000       0.08159000      -0.43584386      -1.19311425      -1.22896960
Cr       7.05362000       1.23924000       4.31796000       0.04506539       2.20742706       0.94690812
O        1.52307000       1.18780000       0.95969000      -0.47778190      -0.95686452      -0.01324480
O       10.30507000       4.63958000       3.61435000       0.70630181      -1.07004879       0.22824289
O       10.48384000       1.46649000       3.38759000       0.26651174       0.53191372      -0.28355002
O        1.27462000       4.34006000       1.29826000       1.35798760      -0.00017811       0.41314591
O        6.43901000       4.42357000       1.23942000       1.10702166      -0.65678598       0.25218776
O        5.52568000       1.27992000       3.12848000       0.62123481       0.77762995       0.30724299
O        5.30096000       4.25936000       3.67890000      -0.32703311       0.01616714      -1.64312953
O        6.79594000       1.67987000       0.79329000      -0.43130092       0.54197117       0.97273413
O        9.45189000       0.16940000       1.07368000       0.35019991      -0.83088979       0.33806756
O        2.41847000       5.84484000       3.48324000      -0.86737316      -0.23230043       0.07489016
O        4.41521000       3.05968000       0.97558000      -0.88978822      -1.70608045       1.75172810
O        7.45982000       2.91583000       3.51377000       0.11997659       0.13567880      -0.55068777
O        2.90013000       2.96379000       3.51749000      -2.10389738       0.14309138       1.23096103
O        9.31868000       2.87298000       0.80672000      -0.15628159       1.49845580       0.37748991
O        7.94467000       5.70717000       3.68706000      -0.25631929       0.08436094      -1.82405208
O        4.37725000       0.17778000       0.81323000      -1.28807494       0.09484897       1.59290326
Zn       2.44851000       2.71417000       1.20598000       1.85883324       1.84322962       0.93989082
Zn       9.36366000       2.93169000       3.99623000       0.12168086       0.65784644       0.09103372
Zn       7.58732000       0.04879000       1.56332000       0.58721560       0.33391568       0.04672620
Zn       4.19985000       5.83633000       3.09228000       0.79360954      -0.71445471      -0.47778283
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.31829374 magmom=11.9999855 free_energy=-165.33550511 stress="-0.034318305052126755 -0.0021959323861830255 -0.010255962318183891 -0.0021959323861830255 -0.01671665688557275 0.006273219861978404 -0.010255962318183891 0.006273219861978404 -0.025915888998097658" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.86044000       0.04922000       2.41379000       0.68753560      -0.31180291      -1.43065534
Cr       5.85693000       2.93473000       2.32726000       2.63864619      -0.94433563      -0.03194308
Cr       1.89669000       1.67468000       4.55989000      -1.41496287      -1.61134120       1.24677556
Cr       1.84054000       4.30742000       4.55018000      -1.68462575       2.48452838       1.51738893
Cr       5.04965000       4.51457000       0.11691000       0.22462166      -1.66093526      -0.92114366
Cr       6.93825000       1.22417000       4.38378000       1.54870252       1.78057764       1.69686987
O        1.39672000       1.29984000       1.11397000       2.19885576       1.27329186      -0.32652700
O       10.40050000       4.57930000       3.50477000      -0.56413221      -1.01225098       0.88662143
O       10.60086000       1.53790000       3.37034000      -0.56891310       0.14827127      -0.36518355
O        1.31780000       4.52425000       1.19364000       1.43824805      -0.65546425       0.08735169
O        6.58344000       4.26240000       1.18623000       0.18981631       0.31666455       0.18355376
O        5.55201000       1.31452000       3.11773000      -1.26662779      -0.47789142       0.54612746
O        5.37370000       4.17945000       3.57394000      -1.40085678       0.77604931      -0.52563638
O        6.83254000       1.71950000       0.97476000      -1.28046825      -0.20802355      -0.47209424
O        9.49490000       0.12227000       1.02886000      -0.92876298      -0.07127582       0.31436804
O        2.37656000       5.80267000       3.55043000       0.62737552       1.68672222      -1.17495911
O        4.44151000       2.86657000       1.04932000      -1.25910596       0.14822267      -0.15430669
O        7.56505000       2.78734000       3.47992000      -1.02648473       0.38528043       0.06870787
O        2.77058000       3.22086000       3.62597000       0.77447478      -2.32840152      -1.24470635
O        9.24287000       3.06846000       0.76704000       0.74217505      -0.91338327       0.04874259
O        7.91964000       5.70005000       3.73666000      -0.65679034       0.41215697      -1.22033013
O        4.14397000       0.08242000       0.89205000       0.34381310      -0.05037305       0.60173754
Zn       2.49676000       2.90483000       1.12987000       0.26781148       0.41072152       0.71365777
Zn       9.43385000       2.86645000       4.11498000      -0.89645857       0.62010454       0.22801543
Zn       7.57420000       0.04813000       1.50887000       0.75085125      -0.13336544       0.38813450
Zn       4.21440000       5.73734000       3.05645000       0.51526206      -0.06374708      -0.66056687
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.08382728 magmom=11.9999886 free_energy=-166.0975835 stress="-0.03739787747001432 0.009394733704505196 -0.019933641107590928 0.009394733704505196 -0.014509398450960097 0.01677439022083626 -0.019933641107590928 0.01677439022083626 -0.008996318123031246" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.83116000       0.00857000       2.33289000       3.00258752       0.84215387       0.68363803
Cr       5.93401000       2.88594000       2.32033000      -0.62874021      -0.72834642       0.78923097
Cr       1.93648000       1.65939000       4.60862000       0.25257772      -0.76749896      -0.08195442
Cr       1.73586000       4.36293000       4.51883000       2.42353796       1.73289465      -0.57958088
Cr       5.04731000       4.43029000       0.09113000      -0.12655121      -1.25457847      -0.93819145
Cr       6.89206000       1.30271000       4.52337000      -1.73988805      -0.58629841       0.09344611
O        1.48998000       1.56504000       1.11695000      -0.30529155      -1.11891166      -0.23210222
O       10.43177000       4.45242000       3.49420000      -1.28031676       0.74136627      -0.63125647
O       10.69342000       1.56362000       3.37883000      -2.25299674      -0.59709554      -0.41695936
O        1.52986000       4.67027000       1.09675000      -1.25645384       0.51067008      -0.23234651
O        6.69941000       4.16267000       1.11899000      -0.53304122       0.79615290      -0.82173074
O        5.46826000       1.34712000       3.31828000      -0.72726174       0.41208060       0.42449304
O        5.31241000       4.20721000       3.41439000       0.82989925      -0.82015900       1.05451283
O        6.59272000       1.67415000       1.03203000       1.35562837      -1.47782509      -0.71019616
O        9.47152000       0.06904000       1.05849000      -0.69840602       0.09087308      -0.58539035
O        2.38228000       0.16393000       3.44605000       0.60486445      -0.98127129       0.02231966
O        4.35936000       2.70584000       1.13748000       0.89359272       0.90847178      -0.75749828
O        7.44902000       2.74890000       3.45472000       1.49017949       1.34874119       0.64324709
O        2.69066000       3.06298000       3.56597000      -0.30666951       0.76099407       0.68918875
O        9.33036000       3.03877000       0.77043000      -0.14248252      -1.55874724       1.02634709
O        7.66739000       5.73672000       3.61166000      -0.00489400       0.40527809       0.27556564
O        4.07798000       5.71915000       1.02399000       1.64442512      -0.06052047      -0.97341797
Zn       2.55943000       3.12221000       1.09607000      -0.19270609       0.08411426       0.99029103
Zn       9.45686000       2.83493000       4.24269000      -1.13191375       0.22064079      -0.25373373
Zn       7.59398000       0.04591000       1.47643000      -0.08528246      -0.29359468       0.78874898
Zn       4.25075000       5.64145000       2.99143000      -1.08439692       1.39041560      -0.26667068
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.5212006 magmom=11.99977 free_energy=-166.53585514 stress="-0.04474708304893523 0.029746938840115176 -0.01555100715273151 0.029746938840115176 -0.017977324157693764 -0.0065199993211634815 -0.01555100715273151 -0.0065199993211634815 -0.019204894098776754" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92489000       0.00280000       2.28310000      -0.04453215       1.68702175       1.12798523
Cr       5.98687000       2.78444000       2.34424000      -0.26786055      -0.05553040      -0.77831570
Cr       1.97909000       1.66688000       4.61739000      -1.17789519      -0.52469138      -0.85813038
Cr       1.73820000       4.45294000       4.52297000      -0.43496978      -0.48541884      -0.39432097
Cr       5.05028000       4.34087000       0.00149000       1.55738070      -0.74064593      -1.37181618
Cr       6.77653000       1.31279000       4.63757000      -0.30504386      -1.03837545      -1.72194278
O        1.51553000       1.60491000       1.03940000       0.91378331      -0.67306565       0.68929058
O       10.35045000       4.54688000       3.36658000       0.13116256      -0.55787082       0.39093143
O       10.48844000       1.42927000       3.40223000       0.04470640       0.01293862       0.36862356
O        1.49991000       4.84494000       0.93250000       1.21640353      -1.30216750      -0.00008256
O        6.66180000       4.18494000       0.92343000       0.53823179      -0.45674828       0.86501856
O        5.28523000       1.47544000       3.54614000      -0.40242970      -0.59880809      -0.47172312
O        5.38294000       4.12762000       3.49542000      -1.53067641       0.58255991      -0.19076212
O        6.59055000       1.44114000       0.96416000       0.01861721       1.43051538       0.68182048
O        9.43865000       0.05352000       1.03423000       0.40322178       0.25083500      -0.26539270
O        2.42781000       0.19546000       3.37394000      -0.08197361      -1.11279299       0.09070356
O        4.45189000       2.78332000       1.08878000      -1.03435454       0.38278934       0.90361702
O        7.45674000       2.85917000       3.57383000       1.01790689      -0.88738416      -0.57146432
O        2.60647000       2.91813000       3.56322000      -0.16740929       1.55149492      -0.64346791
O        9.41739000       2.85352000       0.89539000      -0.59095394       1.18150811      -0.83279164
O        7.41306000       5.76837000       3.56410000       0.53799451       0.62015669      -0.32420749
O        4.32820000       5.56096000       0.96953000      -0.96639010       2.06839390       1.57416122
Zn       2.60229000       3.31215000       1.11240000      -0.23966140      -0.62330634       0.65055986
Zn       9.42103000       2.81767000       4.34271000       0.02245380       0.16999075      -0.54361132
Zn       7.60173000       0.02373000       1.49060000       0.48444916      -1.57278006       1.08777315
Zn       4.25424000       5.62060000       2.92664000       0.35783889       0.69138150       0.53754454
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.21374949 magmom=11.999836 free_energy=-166.23177312 stress="-0.016601708110506964 0.018713444398551545 0.0005907927738499679 0.018713444398551545 -0.030351998898672232 -0.0005053675415608712 0.0005907927738499679 -0.0005053675415608712 -0.019258026680350374" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.98566000       0.08927000       2.31224000      -0.09653844       0.33322006      -1.92123682
Cr       5.99655000       2.69223000       2.35571000      -0.82385043       1.56381603      -0.59750196
Cr       1.97687000       1.68171000       4.57801000      -0.28116558      -1.24033217       0.55089332
Cr       1.73519000       4.47652000       4.51748000      -0.46698096      -0.87219670      -0.70063459
Cr       6.89045000       4.29191000       4.49878000      -0.29928611       0.89957599       1.16558262
Cr       6.63120000       1.24451000       4.65358000       0.63775177       2.18005503       0.10147444
O        1.61849000       1.50330000       1.03269000      -0.70350868       0.59560667      -0.29142211
O       10.39545000       4.58993000       3.29396000      -0.18224158      -1.71870729       1.14702902
O       10.31800000       1.26419000       3.42302000       0.57072147       1.78977911       0.78092249
O        1.55683000       4.83073000       0.80166000      -0.20166829       0.19396179       1.02605443
O        6.69637000       4.12603000       0.92989000       0.18590708       0.48613118       0.70586110
O        5.12031000       1.54604000       3.59776000       0.51949148      -1.15045661      -0.07795358
O        5.27992000       4.06695000       3.54306000       0.20551777       0.63734072       0.20709785
O        6.60756000       1.50471000       1.02272000      -0.03279947      -0.85370309      -0.43840526
O        9.53263000       0.05733000       0.99498000      -1.03369784       0.62522808       0.20035804
O        2.39537000       0.01504000       3.35303000       0.90601871       1.28256841       0.10953406
O        4.46323000       2.92477000       1.18119000      -0.69897423      -0.69491165      -0.85567203
O        7.54382000       2.79386000       3.53325000      -0.16873272      -0.90395598      -0.40201180
O        2.46829000       3.07942000       3.52344000       0.55554466       0.17838079      -0.85370401
O        9.42226000       2.92487000       0.81179000      -0.54255682       0.38943243      -0.02537275
O        7.30773000       5.78125000       3.51283000       0.92039049      -0.70609927      -0.55600654
O        4.45131000       5.75014000       1.05291000      -0.37082865      -0.80147607      -0.61522258
Zn       2.62588000       3.43025000       1.16120000       0.31738801      -1.88740793       0.68225940
Zn       9.39370000       2.80481000       4.40171000       0.54308509      -0.25607364      -0.62719661
Zn       7.62190000       5.78035000       1.55563000       0.30417495      -0.21369473      -0.14590051
Zn       4.27507000       5.64643000       2.90307000       0.23683835       0.14391881       1.43117435
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.29297779 magmom=12.00003 free_energy=-165.31140824 stress="-0.03683730801821972 0.0076823043853018885 -0.02172951429825283 0.0076823043853018885 -0.023175695805284842 0.00807255966794844 -0.02172951429825283 0.00807255966794844 -0.01422065300055588" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.98330000       0.21624000       2.29267000      -0.45836291      -1.61726839      -0.74574702
Cr       5.95199000       2.68724000       2.36720000      -0.77789814       1.90778700      -1.56358034
Cr       1.97392000       1.67674000       4.55170000      -1.93202848      -0.32983003      -1.99339083
Cr       1.72769000       4.42892000       4.50107000       1.29714902       2.47750939      -0.80605420
Cr       6.95408000       4.29019000       4.38682000      -0.74941649      -0.52713266       2.93217411
Cr       6.51740000       1.27678000       4.60384000       2.97278117       0.14938726       1.14045852
O        1.54978000       1.50406000       0.96606000       1.20767679       0.53404920       1.35280706
O       10.49734000       4.47203000       3.32353000      -1.05780684       1.43873203      -0.66187690
O       10.33921000       1.34333000       3.48498000       0.66664166       0.85231280       0.19295119
O        1.49475000       4.84582000       0.84502000      -0.21076329      -0.61595715       0.30370699
O        6.76423000       4.09034000       1.11187000      -0.90625918      -0.56350213      -1.16376787
O        5.09468000       1.43813000       3.55195000      -0.44118279       0.65689866      -0.35985947
O        5.20513000       4.08216000       3.56404000       0.81993439      -0.50520527      -0.08579989
O        6.54860000       1.52425000       1.06678000       0.23806658      -1.23456491      -0.47768599
O        9.51600000       0.18517000       1.02782000      -0.75616361      -0.11036009      -0.23958517
O        2.41773000       0.02816000       3.31730000       0.35701102       1.29489579       0.52187862
O        4.44470000       2.89849000       1.17996000      -0.09487436      -0.66484741      -1.14132837
O        7.50961000       2.59273000       3.34921000       0.07803284       0.77356204       1.56561333
O        2.39862000       3.16717000       3.37028000       1.33799276      -1.56234814       0.08609385
O        9.37737000       3.12044000       0.64745000      -0.37284761      -2.00785079       2.31492205
O        7.37157000       5.78097000       3.47177000       0.54348321       0.68841229       0.25459110
O        4.49198000       5.74821000       1.02481000      -0.45453594      -0.78679631      -0.63512038
Zn       2.65888000       3.45299000       1.25740000      -0.53477497      -0.70954732       0.52788653
Zn       9.38998000       2.77766000       4.43042000      -0.71020647      -0.06655644      -0.35290914
Zn       7.66813000       5.65129000       1.62588000       0.33955427       1.33701600      -0.93364690
Zn       4.32332000       5.68502000       2.95162000      -0.40120264      -0.80879541      -0.03273088
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.34427367 magmom=11.9998322 free_energy=-164.36395019 stress="-0.04217249837677821 0.0006418038851962258 -0.008740021822942331 0.0006418038851962258 -0.039307700881662994 -0.017757464283678057 -0.008740021822942331 -0.017757464283678057 -0.04489830336812765" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.93231000       0.32900000       2.22377000       0.89917850      -0.19289020      -0.71037168
Cr       5.83269000       2.77213000       2.30851000       0.56931446      -2.13959169      -1.57475180
Cr       1.89297000       1.67707000       4.41449000       1.29446964       0.89195882       2.60976423
Cr       1.77524000       4.42355000       4.40473000      -0.96457931      -0.21142125       0.65605756
Cr       6.98484000       4.29060000       4.41536000       0.46304372       0.21023705       1.01031470
Cr       6.55915000       1.35133000       4.53748000       2.19995307      -4.43607756       0.16346801
O        1.45097000       1.68199000       1.05408000       0.11288389      -0.31218220       0.02015085
O       10.50888000       4.69182000       3.31273000      -0.30940967       0.10726799       0.41783674
O       10.55837000       1.57217000       3.52824000      -2.86920711      -0.28560358      -1.36135743
O        1.27225000       4.77152000       1.00737000       1.81025378      -0.39255944      -0.42284929
O        6.59429000       3.96767000       1.10296000       1.44215375       1.50879300      -1.29634940
O        5.11982000       1.45709000       3.42826000       0.32944164       0.05463614       0.70818496
O        5.40373000       4.06793000       3.60075000      -2.10362530       1.04899885      -1.20149877
O        6.47954000       1.28987000       1.02771000       0.06149109       0.64371080       0.18523051
O        9.41046000       0.37568000       1.05841000       0.34678248      -1.02829124      -0.47805299
O        2.48569000       0.35863000       3.30079000       0.59125379      -2.91472771      -0.83575091
O        4.42883000       2.71812000       0.90978000      -1.35414891       2.41830741       2.45350892
O        7.42363000       2.57241000       3.40420000       1.23392866       1.45002882      -0.32655317
O        2.56539000       2.94850000       3.30570000       0.40236904       2.31093034       1.10151234
O        9.36692000       3.06175000       0.77026000       0.23482383       1.38604203      -0.77133152
O        7.56446000       5.79892000       3.62316000       0.47094284      -0.69653575      -1.21928755
O        4.41657000       5.45324000       0.83920000      -1.73262793       1.72834721       2.63281475
Zn       2.67457000       3.42012000       1.44058000      -0.96398226      -0.39342102      -0.66522451
Zn       9.34539000       2.72850000       4.45015000      -0.52908390      -0.41674266       0.44095101
Zn       7.74775000       5.53170000       1.66826000      -1.01062531       0.89869047      -0.46236676
Zn       4.36994000       5.68223000       3.03070000      -0.62499446      -1.23790462      -1.07404881
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.02714799 magmom=12.0000171 free_energy=-165.03989587 stress="-0.03323982569625073 -0.004910140397674689 -0.008721561767030874 -0.004910140397674689 -0.015333945927717285 0.00922774006814418 -0.008721561767030874 0.00922774006814418 -0.02920569607777415" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90861000       0.41051000       2.10900000       1.91565264      -1.25377956       0.77545089
Cr       5.73866000       2.75512000       2.18524000       1.86349589      -0.35547407       1.91430271
Cr       1.87195000       1.71247000       4.37861000      -0.13262907      -0.78329475       1.03752565
Cr       1.78961000       4.40571000       4.31799000      -0.45111070       2.34952115       1.78525789
Cr       6.98547000       4.33138000       4.51722000      -3.13076195      -0.30729187      -0.59200998
Cr       6.74774000       1.21385000       4.50089000      -1.10014083       0.25518846       0.30677051
O        1.32655000       1.81250000       1.10729000       0.92789197      -0.35491451      -0.72080381
O       10.53713000       5.01782000       3.44583000      -0.44650149      -1.42884224       0.31088359
O       10.43876000       1.73749000       3.34448000       0.27387571      -0.19918729       0.07603113
O        1.27792000       4.65840000       1.06445000       0.41965003       1.52558882      -0.27346568
O        6.62724000       4.01942000       0.94840000       1.84050458       0.23196087       1.27856031
O        5.20143000       1.55190000       3.36836000      -0.28957668      -1.64031795       0.40263613
O        5.38469000       4.16573000       3.36590000       0.68158008      -0.54257679      -0.50788724
O        6.42127000       1.22856000       1.05232000       1.16535624       1.12406367       0.77386950
O        9.42528000       0.40622000       1.03602000      -0.54166143      -0.62308992      -0.92049679
O        2.56355000       0.32605000       3.22411000      -0.78124756      -0.35527467       0.57243601
O        4.27981000       2.79597000       0.98055000       0.95239037      -0.51359110      -0.46199466
O        7.46001000       2.79264000       3.45832000      -0.24099184      -0.34212684      -0.31150181
O        2.78029000       3.10132000       3.53884000      -0.16617438       0.75940828      -0.91038902
O        9.40631000       3.17590000       0.74140000      -0.91728319      -0.27075551      -0.91967440
O        7.80024000       5.67803000       3.61961000      -0.27973374       0.23697923      -0.95400658
O        4.13807000       5.42712000       0.89748000       0.90283536       0.65768686      -0.53545544
Zn       2.63024000       3.36738000       1.60657000      -1.28692139       0.02218224      -0.68471655
Zn       9.27405000       2.65552000       4.49086000       0.31294258      -0.40970066       0.04274692
Zn       7.78743000       5.45726000       1.68498000      -0.59271119       0.72366041      -0.48224201
Zn       4.38979000       5.62297000       3.06180000      -0.89872998       1.49397776      -1.00182725
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.10335453 magmom=11.9998663 free_energy=-165.11804281 stress="-0.02863062160218984 -0.004239926417480776 -0.004429088951789054 -0.004239926417480776 -0.019319509745775964 -0.007683613647946698 -0.004429088951789054 -0.007683613647946698 -0.04134157062966425" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.79564000       0.41722000       2.05724000       1.26319987      -0.60529278       2.04755805
Cr       5.75905000       2.70566000       2.18563000       2.73120941      -0.44809143       2.45872335
Cr       1.86343000       1.72288000       4.41128000      -0.89723669       0.72591912      -1.11608692
Cr       1.77324000       4.49528000       4.35687000      -0.03855408       2.30476825       1.10934044
Cr       6.85792000       4.35784000       4.56607000       0.72763766      -1.71907389      -0.71732083
Cr       6.85632000       1.08761000       4.48440000      -1.11167589       2.63169359       0.27803277
O        1.39174000       1.80036000       1.02162000       1.19735110      -0.13836459       0.05922092
O       10.55243000       5.06066000       3.57075000      -1.39518383      -0.84136865      -1.60230491
O       10.39007000       1.78643000       3.20297000       0.79331217      -0.36459527       0.54600985
O        1.35008000       4.81524000       1.01424000       0.46253579      -0.40892572       0.14962390
O        6.80634000       4.09011000       0.93591000      -2.14121882      -0.99802734      -0.43383588
O        5.31717000       1.40651000       3.43245000      -0.69650691      -0.08219393      -0.57224299
O        5.48996000       4.16080000       3.14506000      -0.81991394       1.40059761       1.34552306
O        6.49931000       1.35898000       1.11693000       0.96334124      -0.74557364      -0.40674715
O        9.46168000       0.33616000       0.93561000      -0.42692883      -0.22944683      -0.09284256
O        2.49017000       0.21978000       3.25288000       0.26428503       0.72160564       0.24809854
O        4.32567000       2.79964000       1.02215000      -0.68781117       0.14248266      -0.72817231
O        7.43109000       2.85312000       3.46778000       0.21204420      -1.21759544       0.28736795
O        2.87717000       3.31506000       3.60405000      -0.72214546      -0.90512896      -0.94577117
O        9.29869000       3.23475000       0.54909000       0.29719513      -1.13340822       0.96975725
O        7.82263000       5.64298000       3.55782000      -0.25716043       0.06650065       0.11827168
O        4.11279000       5.60560000       0.86146000       0.55799077      -0.11123310      -0.01540109
Zn       2.53424000       3.32787000       1.68974000      -0.22412276      -0.08745039      -1.01730730
Zn       9.23854000       2.58396000       4.52105000       0.51045189       0.12007208      -0.86497586
Zn       7.79204000       5.44341000       1.67212000       0.21262206       1.29312372      -0.31064929
Zn       4.36271000       5.63709000       3.04249000      -0.77471749       0.62900685      -0.79386953
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.04665528 magmom=11.9997632 free_energy=-166.05489057 stress="-0.0345858053229683 -0.0065307870706385485 0.002067824300385647 -0.0065307870706385485 -0.029956261667352876 -0.013425521512890122 0.002067824300385647 -0.013425521512890122 -0.05488273425566142" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.88468000       0.38524000       2.12691000       0.09637137      -0.78719378      -0.27314519
Cr       5.90895000       2.65817000       2.30763000      -0.41489026       0.88928687      -1.38556568
Cr       1.83157000       1.77354000       4.40808000       2.43564468       1.31232028       1.13309009
Cr       1.74410000       4.67213000       4.45262000      -0.38430107      -1.65713796      -1.70018289
Cr       6.75699000       4.27327000       4.57025000       0.75873545      -0.91113997       0.21064269
Cr       6.88725000       1.11375000       4.47740000       0.26728971       1.87966735       1.31800040
O        1.57939000       1.72871000       0.87801000      -0.78545195      -0.35121674       0.13236178
O       10.40943000       4.95880000       3.38313000       0.44419838      -0.48906173       0.04441239
O       10.56114000       1.74282000       3.21107000      -1.40215203       0.44605202      -0.28069089
O        1.47432000       4.92671000       0.97856000       0.66682528      -1.32717316      -0.04601703
O        6.56770000       4.01416000       0.89729000       1.33882560       0.62596303       0.93284316
O        5.40964000       1.30068000       3.43210000      -1.14828712       0.46473423      -0.59102359
O        5.54219000       4.27495000       3.23290000      -1.13541074      -0.45496853      -0.06209163
O        6.64786000       1.32555000       1.08613000      -0.17332162      -0.84461233       0.08878271
O        9.49835000       0.27512000       0.88488000      -0.52942435       0.46219024       1.06804813
O        2.44192000       0.30299000       3.32888000       0.98472094      -0.20852683      -0.66393863
O        4.37943000       2.80460000       0.97725000      -0.60197308      -0.16141912       0.92152222
O        7.40419000       2.65569000       3.51235000       1.03934928       0.66532611      -0.58321837
O        2.78435000       3.30917000       3.51787000      -0.69342044       0.32189824       0.80385432
O        9.29454000       3.08193000       0.50416000      -0.20022433       1.37273777       1.48861885
O        7.70952000       5.69737000       3.58511000       0.98238439      -0.81357997      -0.96080347
O        4.29329000       5.76910000       0.80988000      -1.11837073      -1.17735402       2.23853240
Zn       2.42263000       3.29141000       1.70146000       0.03945420      -0.20033862      -1.64777837
Zn       9.24399000       2.53045000       4.49725000       1.02821236       0.72992288      -0.96164850
Zn       7.79366000       5.48822000       1.63271000      -0.81045775       0.29931195      -0.54594694
Zn       4.28837000       5.68877000       2.98553000      -0.68432614      -0.08568819      -0.67865798
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.28706112 magmom=12.0001298 free_energy=-166.3002683 stress="-0.029716825274997798 -0.011510527497768366 -0.008689610583038163 -0.011510527497768366 -0.009465820798475603 0.012303443156071799 -0.008689610583038163 0.012303443156071799 -0.027365071747275867" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95954000       0.29831000       2.18943000      -0.99925643       0.25267735      -1.95989019
Cr       6.03815000       2.67528000       2.35251000      -1.98807107       0.74114816      -2.55983388
Cr       1.91085000       1.90631000       4.45805000      -0.99929712      -0.44693723       1.26763017
Cr      11.85032000       4.73813000       4.48689000       0.31100772      -0.22934467      -0.09916732
Cr       6.70295000       4.18012000       4.59264000       1.31390328       1.40293344       0.12269870
Cr       6.88340000       1.19579000       4.54248000      -0.67732911      -1.81125196       1.49091071
O        1.59657000       1.57785000       0.77424000       0.68355927       0.28270938       1.12293355
O       10.45387000       4.82798000       3.16580000       0.39531708      -0.61475305       1.55885893
O       10.59626000       1.73785000       3.23480000      -0.03359007      -0.42613332      -0.22425153
O        1.62280000       4.82379000       0.89135000      -0.72739078       0.45339670       0.00515312
O        6.54211000       3.99701000       1.01239000       1.56127811       0.05296843      -0.09892507
O        5.39838000       1.33740000       3.38210000      -0.11625467      -0.02744940       0.59903556
O        5.38628000       4.23221000       3.36651000      -0.05087202      -1.06169340       0.08650637
O        6.70031000       1.21738000       1.05151000      -0.47771380       1.65478052      -0.12591884
O        9.52521000       0.30832000       1.01035000      -0.22285646      -0.03472351      -0.69218457
O        2.47817000       0.35636000       3.29888000      -0.50771138       0.06550399       0.76140150
O        4.37925000       2.77884000       1.10037000      -0.18174519      -0.45288360       0.00430343
O        7.56369000       2.61244000       3.43692000       0.29930400       1.06849218       0.49389923
O        2.51925000       3.32944000       3.57014000       1.33639428       0.86366405      -1.86459170
O        9.36249000       3.22004000       0.68943000      -0.65606255      -0.19854191       0.47629753
O        7.67617000       5.63179000       3.53114000      -0.59433772      -0.62373560       0.90746690
O        4.39677000       5.65941000       1.02285000      -0.06305878      -0.05753966      -1.68885697
Zn       2.31702000       3.24045000       1.62733000       0.78856308      -0.76106755      -0.47782651
Zn       9.29953000       2.51731000       4.42446000       0.62482504       0.84290325       0.16468395
Zn       7.75225000       5.54348000       1.56996000      -0.32173258      -0.54025265       0.40217585
Zn       4.19537000       5.73120000       2.89514000       1.30312788      -0.39486993       0.32749109
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.31446146 magmom=11.9999775 free_energy=-165.32075007 stress="-0.02411180744898809 -0.0012773490159768534 -0.0066507609283921465 -0.0012773490159768534 -0.026213970766237264 0.009426178895594581 -0.0066507609283921465 0.009426178895594581 -0.018645171395076196" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.96400000       0.17734000       2.16152000      -0.43759787       1.68928278      -0.63739114
Cr       6.06728000       2.74426000       2.29361000      -0.96523305      -0.05699303       0.88330353
Cr       1.97048000       2.04496000       4.56661000      -1.68041158      -1.59493057      -1.21266383
Cr      11.80887000       4.76187000       4.53117000       1.77253247       0.44518303       0.12119319
Cr       6.70503000       4.18072000       4.61388000       1.42048807      -3.37116621      -1.43016278
Cr       6.82505000       1.15376000       4.64757000       0.01168546       0.87804634      -1.95194081
O        1.61893000       1.48342000       0.85388000       0.61755906       0.55749033       0.08440482
O       10.61282000       4.69297000       3.18578000      -1.61870210      -0.05734115       0.49206046
O       10.64364000       1.65316000       3.25483000      -0.18310623       0.15397968       0.78885783
O        1.59091000       4.81324000       0.77613000       0.02481466       0.15600557       0.41561339
O        6.80445000       3.96563000       1.08579000      -0.92896365       0.30323061      -0.97056006
O        5.42340000       1.39403000       3.47072000      -0.22470680      -0.96753082      -0.25077065
O        5.24215000       3.94531000       3.51318000       0.30040980       1.18965709      -0.29154565
O        6.63271000       1.40354000       1.01873000       0.93288232      -1.15363817       0.64979960
O        9.53750000       0.37361000       1.05676000      -1.33497775      -0.19962304      -0.40014923
O        2.42001000       0.41160000       3.35152000       1.40043265      -0.64393462       0.14466982
O        4.40152000       2.65818000       1.23393000      -0.03056448       0.15711056      -0.97792304
O        7.67726000       2.78093000       3.40135000      -1.43672537      -0.27320992       1.25152637
O        2.44139000       3.38382000       3.41353000       0.95849984      -0.24138379       0.54926413
O        9.41215000       3.41535000       0.88977000      -0.07524037      -1.49800694      -0.48689185
O        7.51708000       5.53197000       3.67724000       0.84125531       1.41239595      -1.58853981
O        4.51175000       5.48908000       0.94416000      -1.74136577       1.75312337       2.89251832
Zn       2.24918000       3.15360000       1.51525000       0.97432440       0.07015419      -0.01031309
Zn       9.39277000       2.55024000       4.35524000       0.18574733       0.77525292      -0.22289168
Zn       7.68603000       5.58159000       1.52779000       0.43441604       0.68243203       0.93179510
Zn       4.16880000       5.75389000       2.82166000       0.78254761      -0.16558620       1.22673707
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-164.50644366 magmom=12.0000473 free_energy=-164.51971107 stress="-0.0407544719990961 0.0182858188539609 -0.008199149026054743 0.0182858188539609 -0.037216062739841474 -0.02320094749069503 -0.008199149026054743 -0.02320094749069503 -0.03060251285249562" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.92916000       0.12560000       2.11398000       0.18449435       1.25816098       2.23403250
Cr       6.03556000       2.80705000       2.29070000      -0.23941880      -1.39141838      -0.45593702
Cr       1.93070000       2.09653000       4.60338000       0.53242299      -3.57022230      -2.31990666
Cr      11.83793000       4.81905000       4.58386000       0.24065521       0.23868900      -1.84860988
Cr       6.77256000       4.06471000       4.53748000      -0.49058846       4.02176861       3.44772944
Cr       4.97257000       1.12027000       0.03282000       1.16284285       0.51980796      -0.07575739
O        1.61862000       1.48403000       0.90802000      -0.75428620      -0.52665118      -0.71025894
O       10.53718000       4.61929000       3.35081000      -0.36160490       0.56176671      -0.58110435
O       10.71908000       1.55838000       3.41952000      -0.63733120       0.24032151      -0.54269641
O        1.53743000       4.84787000       0.77448000       1.43832373      -1.11528836       1.10342806
O        6.89069000       3.96241000       0.96875000      -1.14116251       0.47839628      -0.01216913
O        5.46162000       1.29099000       3.52125000      -0.98812763       0.13755451      -0.80267328
O        5.23027000       3.87602000       3.66000000      -0.35752103       1.32366631      -0.76945853
O        6.68813000       1.43814000       1.03719000      -0.09392115      -0.80554537      -0.69117583
O        9.41965000       0.38401000       1.02237000       0.61634661      -0.43167290       0.55075455
O        2.49828000       0.36076000       3.41612000      -0.74595514      -0.50489475      -0.56533995
O        4.46912000       2.60749000       1.17752000      -0.95477895       0.86772624      -0.29106378
O        7.49113000       2.84453000       3.54885000       2.22950097      -3.23521161      -1.76049709
O        2.57259000       3.34019000       3.40807000      -0.13895144       0.27204697       0.35935299
O        9.54719000       3.31797000       0.90103000      -1.05778227       0.20944500       1.07634840
O        7.45489000       5.56926000       3.64823000       0.69673926      -0.40024874      -0.53984071
O        4.39280000       5.61571000       1.07462000       0.18719987      -1.08160246      -1.87810997
Zn       2.24696000       3.07730000       1.40026000       1.88324223       2.13771865       1.37696768
Zn       9.49167000       2.63409000       4.27968000      -1.49626038       0.99323859       0.36857904
Zn       7.61939000       5.65145000       1.53558000      -0.17554068       0.02293176       0.71494873
Zn       4.20631000       5.76831000       2.82584000       0.46146267      -0.22048303       2.61245753
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.0894371 magmom=11.999921 free_energy=-165.10970054 stress="-0.02788559948383938 -0.0049932503608780664 -0.02103888636395711 -0.0049932503608780664 -0.03369890571929634 0.011746684033251374 -0.02103888636395711 0.011746684033251374 -0.02307784294189596" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.87993000       0.11999000       2.17640000      -0.04632751      -0.49305257       0.52348203
Cr       5.96701000       2.80625000       2.30718000       0.13403695      -1.67106140      -0.25554212
Cr       1.89584000       1.98041000       4.47282000      -0.04961291       0.17384650       2.06341129
Cr       1.72950000       4.88140000       4.56294000      -0.30928240      -3.88625742       1.70745208
Cr       6.84989000       4.09166000       4.54819000      -0.27170580       1.49378976      -0.85916038
Cr       4.93058000       1.07666000       0.04689000       2.26145850       1.27245045      -1.62992144
O        1.41586000       1.40877000       0.83843000       2.11444856       0.80592913       0.82757757
O       10.39539000       4.72018000       3.50742000       0.50767295      -0.61337463       0.03284292
O       10.70107000       1.48831000       3.54684000      -1.56343158       0.39531110      -1.56276152
O        1.68250000       4.72913000       1.04302000      -1.36534671       1.06670433      -0.80720725
O        6.67687000       3.99923000       0.86955000       0.89769801       0.54329107       1.16862427
O        5.38806000       1.28710000       3.39614000       0.20123541       1.59154049       0.31143312
O        5.23626000       4.06891000       3.59764000       0.56637204      -0.13376985      -1.07485490
O        6.65509000       1.41293000       0.96954000      -1.00141904       0.52882678      -0.40758956
O        9.45025000       0.27484000       1.11234000      -0.52501963      -0.34030358       0.02529246
O        2.43401000       0.15045000       3.33429000       1.18950335       1.37994132      -0.92249016
O        4.43214000       2.72558000       1.08432000      -1.59819093      -0.27791860       0.44421230
O        7.52289000       2.46070000       3.50430000       0.04567197       1.91048238      -0.16174172
O        2.72001000       3.19839000       3.61438000      -0.35455841       0.92016690      -1.46159343
O        9.61082000       3.15965000       0.97349000      -0.41758615       0.07758853      -1.07812135
O        7.52160000       5.59141000       3.50454000      -0.38595793      -1.21253162       1.29325577
O        4.26272000       5.58186000       0.94190000       0.15223393      -0.87768676       1.28076880
Zn       2.35590000       3.08209000       1.31695000       1.57841343      -1.18429599       0.53414714
Zn       9.54088000       2.81529000       4.19412000      -1.85995383       0.97374197       0.35395529
Zn       7.52694000       5.74386000       1.59903000       0.49914886      -0.73434685       0.01155021
Zn       4.29539000       5.76135000       2.96896000      -0.39950111      -1.70901146      -0.35702141
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.09153867 magmom=12.0000266 free_energy=-165.09998933 stress="-0.03630755757811143 0.0010159709103651903 -0.010317246373091005 0.0010159709103651903 -0.031707624503117454 -0.0012446563656660244 -0.010317246373091005 -0.0012446563656660244 -0.02524197299159591" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.98727000       0.09217000       2.26294000       0.37696066       1.20530420       0.78869638
Cr       5.91079000       2.74001000       2.31769000       0.31273137       0.80436536      -2.35069679
Cr       1.87867000       1.85700000       4.40872000       0.59746193      -0.61996457       0.55065559
Cr       1.77698000       4.76711000       4.60746000       0.98776930      -2.28598936       0.19789519
Cr       6.88018000       4.21269000       4.53388000      -1.01383138      -3.12423749       0.54414959
Cr       6.75193000       1.06430000       4.62324000      -0.79088438       1.41824880      -0.16755188
O        1.48303000       1.40891000       0.94879000       0.01853784       0.27901293      -0.07675515
O       10.37684000       4.77898000       3.62129000      -0.63385767      -0.56471994      -0.66246862
O       10.48899000       1.47457000       3.40965000       0.35871209       1.22185959       0.83420826
O        1.58408000       4.75446000       1.22147000      -0.14540522      -1.85904254      -2.00321883
O        6.58788000       4.10002000       1.01991000       1.02035370      -0.12946693      -0.16402834
O        5.33337000       1.50537000       3.36641000      -1.15863164      -2.52225454       1.48778817
O        5.36271000       4.16000000       3.29567000       0.70352599      -0.46393960       1.09328519
O        6.44689000       1.50749000       0.89342000       1.93582380      -0.59093418       1.29268424
O        9.45046000       0.05784000       1.22345000      -1.52614853       0.16594063      -0.87447201
O        2.48143000       0.08516000       3.20691000       0.49863643       0.52971183       2.07401526
O        4.28613000       2.76371000       1.06902000       2.24427940      -0.75988868      -0.78610049
O        7.54884000       2.35922000       3.33593000      -0.12145873       2.01453251       0.29238374
O        2.73202000       3.17671000       3.62098000      -0.48562486       0.67088381      -0.63763212
O        9.57269000       3.10309000       0.83484000      -1.12519723       0.91265580      -0.21657300
O        7.54816000       5.52204000       3.57952000       0.72969745       1.41066481      -0.99827092
O        4.24001000       5.44708000       0.88244000      -0.00122630       1.87650953       0.56303718
Zn       2.52266000       3.05769000       1.26991000      -1.90501562       0.20534839       0.92229447
Zn       9.50705000       3.04031000       4.12663000      -0.50129814      -0.12919028      -0.10019496
Zn       7.45347000       5.79997000       1.66596000       0.83138905      -0.05614522      -0.76359279
Zn       4.37267000       5.69494000       3.10703000      -1.20729931       0.39073514      -0.83953736
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.51254617 magmom=11.9999776 free_energy=-166.52572752 stress="-0.030166967531873253 0.008062414600426554 -0.019279897795897238 0.008062414600426554 -0.032213883469494706 -0.010924122498592386 -0.019279897795897238 -0.010924122498592386 -0.02433877321248701" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.94544000       0.10930000       2.33441000      -0.07765180       0.73712482      -0.33666241
Cr       5.90112000       2.70455000       2.23905000       1.18245725      -0.20858329       0.13283715
Cr       1.90001000       1.78156000       4.42126000       0.21793452      -0.17266607      -0.27965195
Cr       1.83143000       4.57443000       4.65172000      -1.22557214       0.14930944      -0.95575546
Cr       6.84082000       4.19335000       4.54599000       1.55804450       0.16722515       0.65708743
Cr       6.78409000       1.12129000       4.53215000       0.51954914       0.92089905      -0.79254483
O        1.46628000       1.45159000       1.00587000      -0.25206858      -0.21788534       0.40059220
O       10.40330000       4.76284000       3.57518000       0.04564423       0.24849172      -0.94465217
O       10.48174000       1.60434000       3.41595000       0.32760327      -0.47129846       0.11695860
O        1.44062000       4.58451000       1.08815000       1.72275845       0.28757947       1.09080277
O        6.69171000       4.11593000       1.06339000      -0.65540654      -0.59625598      -1.19494791
O        5.21902000       1.41186000       3.54893000       0.75755882       1.08086549      -0.49663615
O        5.51503000       4.14618000       3.26529000      -1.65749149       0.26892578       0.44791216
O        6.52039000       1.46841000       1.00198000       0.12853162      -0.05204777      -0.09759005
O        9.34802000       5.79679000       1.21396000       0.99194422       1.00673733      -0.26350542
O        2.51206000       0.16422000       3.42208000      -0.63836311      -0.40357260      -0.11047468
O        4.46991000       2.67209000       0.97584000      -1.80005280       0.55012342       0.28083891
O        7.50379000       2.64638000       3.28434000       0.65400988       0.10109423       1.56951567
O        2.60568000       3.19305000       3.52121000       0.63231349      -0.63878601      -0.96411581
O        9.41812000       3.10882000       0.63100000      -1.07411821      -0.07829403       1.47932945
O        7.63557000       5.67239000       3.59504000      -0.21045002       0.03381093       0.13609447
O        4.28796000       5.57321000       0.89333000      -0.04137933      -0.31421857       0.73382359
Zn       2.58936000       3.03860000       1.27458000      -0.27074410      -0.25361355       0.97538524
Zn       9.43503000       3.19076000       4.08174000      -0.88038532      -0.88328679      -0.08545677
Zn       7.42993000       5.83410000       1.68360000       1.30737899      -0.87284929      -0.41760821
Zn       4.38900000       5.64890000       3.15983000      -1.26204494      -0.38882907      -1.08157582
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.18158781 magmom=11.9999198 free_energy=-166.1984247 stress="-0.04381879342050627 0.01291421264134327 -0.0169266911761942 0.01291421264134327 -0.04263220698220789 -0.007873289845973016 -0.0169266911761942 -0.007873289845973016 -0.03850084698477208" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.90584000       0.18423000       2.36220000       1.57736103      -0.24758960      -0.92148118
Cr       5.96537000       2.68778000       2.18577000      -0.05436265       1.63343591       1.57449080
Cr       1.93409000       1.75117000       4.43789000      -1.21523873       0.17060217       0.12090109
Cr       1.81500000       4.41353000       4.64703000      -0.09987260       1.52031112       0.34069383
Cr       6.85343000       4.21019000       4.58239000      -1.14733986       2.79151576       0.86178149
Cr       6.81616000       1.19013000       4.46143000       0.42452300       0.75573455       1.44177591
O        1.34534000       1.46986000       1.06998000       1.43854660       0.42470801       0.36705212
O       10.47240000       4.74424000       3.43592000      -0.79549187      -1.36281514       0.71029419
O       10.56220000       1.58352000       3.44552000      -1.63723130       0.33335474       0.16087575
O        1.51386000       4.51047000       1.06850000      -0.32832843       0.91850422      -0.26702466
O        6.67572000       4.03426000       0.90963000       0.15090600       1.23753909       1.58022981
O        5.27575000       1.47146000       3.58742000      -0.46445582      -0.47440454      -1.17069329
O        5.40680000       4.13478000       3.41649000      -0.15284956      -0.51192436      -0.53859434
O        6.58179000       1.43272000       1.01505000      -0.04898370      -0.18813216      -0.66296371
O        9.49175000       5.84084000       1.15928000      -1.50197286       0.34876242      -0.49814785
O        2.39742000       0.16267000       3.57049000       1.42843309      -1.04367645      -1.59563671
O        4.44930000       2.70653000       0.96957000      -0.34236862       0.08617991       0.76134599
O        7.51095000       2.88328000       3.46072000       0.41643429      -1.87667136      -1.46553506
O        2.54446000       3.10412000       3.37671000       0.58371285      -0.44610736       0.71306387
O        9.22351000       3.06655000       0.64745000       0.73215448      -0.06653354       0.59987337
O        7.70442000       5.75540000       3.61847000      -0.14706911      -0.93522791      -0.81666798
O        4.37599000       5.70019000       0.95744000       0.05571733      -1.18725745       0.26001127
Zn       2.61748000       3.00930000       1.32495000      -0.40115819      -0.43888082       0.60066826
Zn       9.33727000       3.26511000       4.03863000       1.16895352      -1.16559733      -0.98710026
Zn       7.46950000       5.80908000       1.67658000       1.50179643      -1.37995200      -0.40909349
Zn       4.34686000       5.61076000       3.14699000      -1.14181533       1.10412212      -0.76011922
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.61817749 magmom=11.9998533 free_energy=-166.6313259 stress="-0.022467214227621317 -0.017071358772132696 -0.004025892261977513 -0.017071358772132696 -0.01773249050770321 0.010586770509440204 -0.004025892261977513 0.010586770509440204 -0.01081557120796554" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.92378000       0.26425000       2.33163000       0.53213782      -2.57709890      -0.15189165
Cr       6.05216000       2.77022000       2.22705000      -1.14952323       0.16009647      -0.51471446
Cr       1.90551000       1.74077000       4.46182000      -2.09610866      -4.03821774       0.68584026
Cr       0.01257000       4.29035000       0.00572000       0.39274263       3.61673302      -0.03178177
Cr       6.79959000       4.39447000       4.64348000      -0.44838361      -2.20245912      -0.15546075
Cr       6.85812000       1.26356000       4.48354000       0.13327397       0.88713560       0.29844900
O        1.41531000       1.54876000       1.16422000       0.03478306      -0.45002827      -0.83295496
O       10.49966000       4.57015000       3.37606000       0.29942908       0.83589752      -0.47325281
O       10.38572000       1.49550000       3.49424000       0.18376268       0.48341505       0.72119307
O        1.52121000       4.63471000       0.98792000       0.11936597      -0.53169857       0.03873675
O        6.66347000       4.13766000       1.04972000      -0.04000749      -0.08834344      -0.64017388
O        5.36063000       1.49081000       3.36520000      -0.27714971      -1.71380516       0.60363838
O        5.27401000       3.99913000       3.49641000       0.63670891       1.28148933       0.06610963
O        6.58421000       1.47005000       0.92971000       1.05074863      -0.08256954       1.32270400
O        9.51292000       0.08701000       1.02843000      -0.79188827      -0.04643309       0.14120685
O        2.42482000       0.02839000       3.44700000      -0.38706799       0.82412667       0.01883487
O        4.44899000       2.82058000       1.12710000       0.31009543      -0.11929379      -0.97371928
O        7.51382000       2.78404000       3.43945000       0.39668156       0.38361605       0.13908800
O        2.58420000       2.94054000       3.43454000       0.51420143       1.16428334       0.06460112
O        9.22689000       2.99741000       0.76889000       0.53656452       0.12103091       0.26072314
O        7.70600000       5.65286000       3.55932000      -0.66480633       0.80595478       0.17843444
O        4.50992000       5.73858000       1.01580000      -1.01243166      -0.08897233       0.26786894
Zn       2.61247000       2.95793000       1.41814000      -0.47173329       1.18545639       0.15002141
Zn       9.27772000       3.27848000       3.94451000       0.61709924      -0.98703905      -0.12561018
Zn       7.59515000       5.69926000       1.64252000       0.77571481       0.97435834      -0.67309270
Zn       4.24020000       5.61805000       3.08073000       0.80579051       0.20236555      -0.38479745
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.688377 magmom=11.9997951 free_energy=-165.69044854 stress="-0.03986005977175722 -0.018614200090567194 -0.01735147255245731 -0.018614200090567194 -0.010887428760063956 0.005706346660728905 -0.01735147255245731 0.005706346660728905 -0.012952478815748802" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.96552000       0.23615000       2.29445000      -0.93074390      -1.15556734      -1.19743428
Cr       6.08370000       2.86099000       2.28828000      -1.53307658      -1.59319017      -0.69330390
Cr       1.75383000       1.56419000       4.52453000       0.08712872       0.73259827      -1.12068109
Cr      10.15231000       4.28791000       0.02053000       0.42289281       0.97912285      -1.48065240
Cr       4.92181000       4.53659000       0.01858000       1.09044596      -3.02346857      -0.91648013
Cr       6.91326000       1.35035000       4.57283000       0.12174374      -0.39445126       1.05171827
O        1.45868000       1.49996000       1.09276000       0.04098319      -0.53468031       0.31357148
O       10.61362000       4.51785000       3.27705000      -1.40543791      -0.61830094       0.33283641
O       10.22943000       1.39162000       3.58321000       1.22746479       0.49731786      -0.46810154
O        1.46958000       4.71190000       0.85641000       1.70401805      -0.28325299       1.45693414
O        6.61775000       4.24440000       1.14118000      -0.03937049      -0.40537473      -0.79609233
O        5.47530000       1.23274000       3.21070000       0.41047191       1.72458068       0.98023255
O        5.29159000       4.10770000       3.62009000      -0.38440700       0.08572909      -0.69633802
O        6.71320000       1.54920000       0.96016000      -0.17923718      -0.08519789       0.21371157
O        9.47978000       0.12678000       0.91690000       0.17329530      -0.75572021       1.47716727
O        2.32664000       0.06152000       3.31513000       1.42445506       0.55663161       1.10459343
O        4.58035000       2.95226000       1.11769000      -1.99548231      -0.47177764      -0.42540085
O        7.54208000       2.63753000       3.38690000       0.87080845       1.31518913       0.25149233
O        2.69764000       2.94594000       3.63321000      -1.05177232      -0.62065698      -0.68961082
O        9.42971000       2.95990000       0.92346000      -0.84608064       0.42043040       0.21818338
O        7.56780000       5.60879000       3.56522000       0.67938309       0.63073656       0.17504741
O        4.44282000       0.02398000       1.07442000      -1.05914512       0.82405459      -0.34193692
Zn       2.58053000       2.95891000       1.54311000       0.10102245       0.82553276       0.36234085
Zn       9.25085000       3.23764000       3.82166000       1.28323462      -0.24565971      -0.13198887
Zn       7.78318000       5.61633000       1.56696000      -0.79433788       1.54717063       0.39928561
Zn       4.16215000       5.64560000       2.97814000       0.58174319       0.04820429       0.62090644
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.1309713 magmom=11.9999429 free_energy=-165.13312222 stress="-0.05385522524783555 -0.006222421735889557 -0.013559371737151242 -0.006222421735889557 -0.009435126136375588 -0.0031282875901018766 -0.013559371737151242 -0.0031282875901018766 -0.020161821400109147" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.97561000       0.15602000       2.23045000       2.33181563      -1.53382314       0.16992432
Cr       6.03903000       2.82818000       2.31691000      -0.78728189       0.01735841      -0.62363257
Cr      11.76694000       1.43465000       4.55650000       2.23650157       3.70651769       0.09083165
Cr       1.77935000       4.28687000       4.62201000       1.42450156       0.10756375       0.57325009
Cr       4.86274000       4.58043000       0.04217000       1.54077382      -1.78547806      -1.02950284
Cr       5.20079000       1.39639000       0.01029000       0.11281753       0.13592980       0.04576923
O        1.43520000       1.34769000       1.02093000       0.51881227       1.23617893       0.73873477
O       10.57873000       4.42364000       3.31348000       0.04286357       1.02745947       0.01993822
O       10.30354000       1.32933000       3.50571000      -0.87498149       0.75838955       0.04643667
O        1.56829000       4.68890000       0.92077000       0.31514963      -0.91679647       0.57320608
O        6.53985000       4.24653000       1.00736000       0.88549165       0.42108808       1.06628150
O        5.63865000       1.27849000       3.32061000      -1.56701934       1.39562223      -0.51279301
O        5.28399000       4.26273000       3.60332000      -0.85236692      -0.69708897      -1.75690390
O        6.79400000       1.63970000       1.01337000      -0.52914426      -0.73704147      -0.41674067
O        9.58532000       5.83222000       1.04336000      -1.13454490       0.26894716      -0.72415109
O        2.36373000       0.20131000       3.36558000       0.28773687      -1.15073391      -0.06340487
O        4.41628000       2.96794000       1.02434000       0.02460937      -0.67950503       1.32455066
O        7.56799000       2.70128000       3.39064000      -0.52005302       0.81618454       0.40743067
O        2.63540000       2.98315000       3.69866000      -0.23953324      -1.85619262      -1.33295608
O        9.55058000       3.04575000       1.01941000      -1.11115055      -0.52365131      -0.09713525
O        7.56475000       5.69592000       3.63934000       0.81758607       0.12423945      -0.25274861
O        4.19572000       0.16593000       0.99667000       0.38827069      -0.05374873       0.10852222
Zn       2.55110000       3.00415000       1.68167000      -0.84087380      -0.10129032      -0.33355122
Zn       9.29341000       3.17940000       3.70611000       0.46031974      -0.47712904       0.08468379
Zn       7.89816000       5.61565000       1.51357000      -4.02705907      -0.02946362       1.18677960
Zn       4.14496000       5.68580000       2.91033000       1.09675850       0.52646361       0.70718063
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.88919485 magmom=12.0000272 free_energy=-165.89998256 stress="-0.011710184692766178 -0.004780839122577715 0.0035832976561181893 -0.004780839122577715 -0.019538580661830614 0.00210576815701841 0.0035832976561181893 0.00210576815701841 -0.021388442669254062" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.94189000       0.03494000       2.18325000       0.56917674       0.63796748       0.79218251
Cr       5.95017000       2.76579000       2.28982000      -0.00457679       3.19051683      -0.31526416
Cr      11.75366000       1.51226000       4.60528000       1.04449790      -0.61312525       0.38689837
Cr       1.89526000       4.23109000       4.57170000       0.22371904       2.20423079       0.93067225
Cr       4.89026000       4.59416000       0.04974000       1.27519965      -2.43983827      -1.51393222
Cr       5.23027000       1.43107000       0.06798000      -1.45553346       0.11572049      -1.92600054
O        1.46848000       1.39901000       1.07508000      -0.24233608       0.13438375       0.28811013
O       10.60059000       4.52638000       3.47382000      -0.76640774      -0.21514463      -0.27656309
O       10.31376000       1.36461000       3.37247000       0.11534189      -0.07135552       0.54742687
O        1.64541000       4.51418000       1.07982000      -0.54934895       0.53049929      -0.67913997
O        6.53071000       4.30305000       0.97220000      -0.70540826      -0.51616012       0.25636500
O        5.51291000       1.60454000       3.45988000      -1.69992016      -2.39449246       0.06691055
O        5.25710000       4.24363000       3.31375000       0.75829107       0.37186383       0.55712409
O        6.77234000       1.62182000       1.01584000       0.29040679      -0.39172105       0.33150351
O        9.57973000       5.68390000       1.06061000      -0.15745475       1.10993183      -0.32993143
O        2.44749000       0.16217000       3.47295000      -0.16930722      -1.13171991      -0.40608409
O        4.29951000       2.85380000       1.11145000       0.92547333       0.45265662       0.32270293
O        7.42895000       2.95504000       3.47476000       0.99392241       0.14735805       0.95824788
O        2.46462000       2.83015000       3.59203000       0.85558672      -0.06582637       0.97000298
O        9.49317000       3.04030000       0.98158000      -0.86429854      -0.76793787       0.30837399
O        7.69959000       5.82449000       3.70394000      -0.43830568       0.12865498      -0.95766033
O        4.05041000       0.12363000       0.83465000       0.66340175       0.24801611       1.03156492
Zn       2.47359000       3.03688000       1.79926000       0.43404298      -1.52687722      -1.93898108
Zn       9.36981000       3.08593000       3.59240000      -0.45571200      -0.21229005      -0.54736570
Zn       7.80030000       5.63017000       1.52067000      -1.50143045       0.39159404       1.00626255
Zn       4.19809000       5.76330000       2.88054000       0.86097980       0.68309461       0.13657407
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.58467971 magmom=12.0000482 free_energy=-165.58738357 stress="-0.0031166904417233654 -0.002914963219016409 -0.0027097605367828875 -0.002914963219016409 -0.03689805184554595 -0.007822868432408972 -0.0027097605367828875 -0.007822868432408972 -0.042573277280716644" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.09543000       5.82034000       2.19336000      -2.90152447       1.16427386       1.34493313
Cr       5.86421000       2.82737000       2.25091000       1.69184428      -0.28027889       2.32276670
Cr      10.03339000       1.56666000       0.02993000      -0.46269699      -3.96877409       0.67378033
Cr       1.98888000       4.24993000       4.57737000      -3.28295762       0.58679667      -0.45994976
Cr       6.75399000       4.52407000       4.62570000      -1.07714583       0.82946101       0.62628598
Cr       5.17189000       1.45767000       0.02767000      -1.64499427       0.11649628      -1.08865301
O        1.43746000       1.44059000       1.16037000       0.35998021      -0.08522449      -0.50679014
O       10.57569000       4.65111000       3.56907000      -0.67882421      -1.52845487      -0.71691620
O       10.40873000       1.37615000       3.41071000       0.37350511      -0.37403642       0.31077293
O        1.58968000       4.47938000       1.08994000       1.38217349       0.03295413       0.02152151
O        6.42759000       4.27166000       1.01699000       1.22153108       0.13413033       0.29409740
O        5.16711000       1.61506000       3.52286000       1.76721368       0.36180792      -0.38870354
O        5.38612000       4.27776000       3.18763000      -0.70691875       1.46438025       1.68140583
O        6.73773000       1.55851000       1.10310000      -0.66652089       0.16621414       0.18518217
O        9.55788000       5.75493000       1.01101000      -0.10085326      -0.05810138       1.40613583
O        2.46896000       5.79955000       3.52158000       1.67958438       0.58003452      -0.65555890
O        4.37776000       2.82826000       1.20873000      -2.04932547       0.49170779      -1.52287653
O        7.43646000       3.16559000       3.63082000       1.59684772      -3.08903004      -2.33858635
O        2.48298000       2.70443000       3.64201000       1.62859721       2.71979199      -0.51270564
O        9.32773000       2.88233000       0.90586000      -0.16503976       1.21588281       0.99565200
O        7.64681000       0.12317000       3.67253000      -0.49854894      -0.38628481      -1.01423568
O        4.10909000       0.05033000       0.84024000       0.73598142      -0.17022050       0.68790636
Zn       2.41180000       2.99222000       1.82200000       1.18740310      -1.26602135      -1.20881429
Zn       9.41749000       2.98297000       3.46704000      -0.34231865       0.67718899      -0.38043279
Zn       7.61971000       5.66311000       1.57152000       0.90314055       0.57203186       0.24100528
Zn       4.30144000       0.02481000       2.86025000       0.04986689       0.09327429       0.00277737
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-167.00502679 magmom=12.0000431 free_energy=-167.01215412 stress="-0.003934991821845464 -0.020782183198612806 -0.016480689854789822 -0.020782183198612806 -0.025916720173626444 0.009082447428757289 -0.016480689854789822 0.009082447428757289 -0.031054161366526917" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.08596000       5.81490000       2.27999000      -1.19479667      -0.74769440      -0.05718455
Cr       5.83838000       2.87624000       2.29976000       1.19563764       1.17078897      -0.39630733
Cr      10.05106000       1.50298000       0.12913000       1.75055428       1.02159000       0.28803102
Cr       1.91293000       4.29961000       4.58281000      -1.17845416      -0.74555059       0.07856297
Cr       6.82291000       4.51344000       4.54108000       0.17590352      -0.94274481       1.72576010
Cr       6.80060000       1.47574000       4.61140000       0.12908601      -0.01218055      -0.08763014
O        1.42156000       1.40667000       1.16752000       1.00617095       0.02858089       0.16211891
O       10.46199000       4.50510000       3.49776000       1.22587591       0.40195106       0.31528812
O       10.60302000       1.30198000       3.55342000      -1.67151842       0.12682673      -1.70041297
O        1.64357000       4.52306000       1.05975000      -0.28966652      -0.02122700       0.80361571
O        6.47788000       4.23084000       1.06439000       0.51192769       0.08831332      -0.45292741
O        5.20906000       1.69721000       3.49453000       0.28630973      -0.28898183       1.07656963
O        5.45089000       4.43679000       3.40083000      -1.11098993      -0.87982280      -0.96464904
O        6.55672000       1.55867000       1.21102000      -0.55465818      -0.08462654      -0.93344568
O        9.59398000       0.02126000       1.15026000      -1.31448750      -1.42210935       0.51293013
O        2.62745000       5.66842000       3.45916000      -0.69718468       1.01909507      -0.10172848
O        4.26271000       2.93356000       1.11318000       0.94342173      -0.10604899      -0.38305657
O        7.56124000       2.89013000       3.46732000      -1.05963155       0.64725133       0.02885052
O        2.72808000       2.88387000       3.73171000      -1.28871618       0.19106082      -0.01270487
O        9.20791000       2.87443000       0.92854000       1.10687695       0.44296295       0.53961221
O        7.48363000       0.10773000       3.53536000       0.79400524       0.30729166       0.53512978
O        4.32726000       5.84369000       0.92636000      -0.35978642       0.08019838      -0.03187409
Zn       2.41614000       2.89052000       1.77629000       0.79201039       0.37621853      -0.00351834
Zn       9.44784000       2.92450000       3.34200000      -0.04792280      -0.50148178      -0.61794408
Zn       7.49529000       5.72027000       1.62987000       1.09705138       0.44712858      -0.49953858
Zn       4.40163000       0.12183000       2.84286000      -0.24701840      -0.59678962       0.17645304
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.72345053 magmom=11.9999614 free_energy=-166.72348689 stress="-0.026068027905154164 -0.011987348455009988 -0.022670586412541417 -0.011987348455009988 -0.03577041169867007 0.006021000740344844 -0.022670586412541417 0.006021000740344844 -0.03560778300554266" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00785000       5.76636000       2.35964000      -0.60913461       0.56422666      -1.04480302
Cr       5.87329000       2.96193000       2.30424000       0.07797677       0.57218073      -1.42471063
Cr      10.11209000       1.52683000       0.22578000       0.90550692      -0.47365947      -1.37462410
Cr       1.80420000       4.30563000       4.59181000       1.40937429       0.84706088       1.23720116
Cr       6.88129000       4.50626000       4.52962000      -0.05356519      -1.22089633       0.19616649
Cr       6.69975000       1.49387000       4.58120000       1.68779449      -0.55569094       1.10214135
O        1.49991000       1.32018000       1.16187000       0.51734017      -0.10277156      -0.02567886
O       10.54869000       4.41075000       3.47113000      -1.03385353      -0.37616123       0.65345068
O       10.59765000       1.26221000       3.52828000      -0.69754838       0.82089518       0.34112846
O        1.58851000       4.55010000       1.14891000      -0.24364938      -0.98329076       0.02328466
O        6.58544000       4.18899000       1.01361000       0.23610308       0.16555388       0.19583204
O        5.27676000       1.73772000       3.58792000      -2.51363691      -0.77851172      -1.24520891
O        5.36296000       4.36406000       3.51313000      -0.23555867      -0.19176762      -0.90834292
O        6.31831000       1.56792000       1.13338000       2.03952934      -0.33892041       0.44294511
O        9.49295000       5.84176000       1.29757000      -0.72270513      -0.29494968      -0.96803196
O        2.57609000       5.71170000       3.41208000       0.38904074       0.68592401       0.95674480
O        4.32359000       3.02519000       1.01129000      -0.08750914      -0.08632625       0.94962681
O        7.51586000       2.69972000       3.31269000       0.67988556       1.65350486       0.93948018
O        2.72583000       2.99636000       3.83121000      -0.71333705      -1.25308787      -1.15208866
O        9.34718000       2.90581000       0.99376000      -0.24858334       0.36400692       1.22524869
O        7.48381000       0.03220000       3.56584000       0.83314445       0.27816367      -0.43305028
O        4.48449000       0.01340000       0.93095000      -1.59997600       0.39961025       0.82731673
Zn       2.46254000       2.82682000       1.73032000       0.68232989       1.29977065       0.19459450
Zn       9.46481000       2.86141000       3.21068000      -0.47380492      -0.55880669      -0.61118846
Zn       7.43868000       5.79584000       1.65353000       0.94372103       0.56955034      -0.77852145
Zn       4.47374000       0.17352000       2.84139000      -1.16888448      -1.00560749       0.68108759
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-167.04336086 magmom=11.9999891 free_energy=-167.05128622 stress="0.0021250036268161228 -0.00814846533803572 -0.022421062979974798 -0.00814846533803572 -0.01734129301932203 0.01353325194520277 -0.022421062979974798 0.01353325194520277 -0.01652609600980142" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.05629000       5.73833000       2.39899000      -0.69018877       1.17471084       0.97620733
Cr       5.94537000       3.08958000       2.22555000       0.21672414      -1.78551370      -0.03478778
Cr      10.20995000       1.55096000       0.25018000      -0.78630759      -1.15130772      -1.69221694
Cr       0.01941000       4.33581000       0.01591000       0.15004995       0.21726245      -0.19956341
Cr       6.91382000       4.44977000       4.57534000      -1.06179797       0.53331816      -0.37516630
Cr       6.69160000       1.47031000       4.57220000       0.38165480      -0.44183087      -0.91321221
O        1.61428000       1.18332000       1.13815000      -0.27094495       0.43579307       0.32796345
O       10.50607000       4.32614000       3.57423000      -0.75933544       0.81186816       0.02236552
O       10.51954000       1.32247000       3.58041000       0.27046524      -0.89051165       0.20076010
O        1.41284000       4.42050000       1.24303000       1.44454112      -0.34697324       0.03735065
O        6.70051000       4.18984000       0.92363000       0.06794678       0.42931481       0.64102782
O        5.04530000       1.68978000       3.61410000       2.24933839       1.19390978       0.27484626
O        5.24299000       4.23153000       3.42586000       0.86354026       1.18667327       0.21967709
O        6.38937000       1.56728000       1.11000000       0.24112319       0.22998721       0.69103097
O        9.35224000       5.80732000       1.25904000       1.28332971       0.22187495      -0.39797218
O        2.44039000       0.00955000       3.53144000       0.68215299      -0.47424208       0.49569232
O        4.42628000       3.04986000       1.10081000      -1.47564991      -0.51643476      -0.54619493
O        7.49712000       2.85496000       3.33125000       0.02780954       0.63329399       1.25183082
O        2.50498000       2.86707000       3.76219000       0.52907970       0.82755370      -0.61379640
O        9.55513000       2.97252000       1.19011000      -0.72904136      -1.15426999      -1.15249685
O        7.63121000       0.07058000       3.62803000      -0.79697553       0.54058539      -0.56925061
O        4.36882000       5.82108000       0.93780000      -0.32443065      -0.31077710       0.04431229
Zn       2.55268000       2.82814000       1.69378000      -0.09271870       0.32472746       0.38959426
Zn       9.44956000       2.76726000       3.04397000      -0.58617667       0.33609378       1.02740653
Zn       7.42550000       0.05924000       1.63475000       0.95667552      -0.14187139      -0.07505693
Zn       4.49074000       0.15639000       2.87372000      -1.79086377      -1.88323450      -0.03035088
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.97132151 magmom=11.9998721 free_energy=-165.98977755 stress="-0.00570187818334192 0.021299840178019905 0.006267229361383527 0.021299840178019905 -0.044656299961657764 -0.011251672565911407 0.006267229361383527 -0.011251672565911407 -0.030397513749565258" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.88900000       5.76754000       2.50550000       1.60213224      -0.82304985       0.91616255
Cr       6.05208000       3.14134000       2.14706000      -0.53411648      -0.60894705       2.07750945
Cr       0.15271000       1.51592000       0.16309000      -0.18149882      -1.09059121      -1.06194690
Cr      10.18712000       4.38862000       0.11800000      -0.28900424      -1.45316449      -1.30855070
Cr       6.88429000       4.42669000       4.59818000      -1.39323468       2.01034672       0.71647426
Cr       6.69873000       1.38656000       4.53460000      -0.03787039       1.58474590       1.18789656
O        1.61117000       1.11625000       1.14925000      -0.02793962       0.51348774       0.77554117
O       10.33232000       4.40089000       3.69434000       0.13789809      -0.13006846      -0.83873341
O       10.47602000       1.23429000       3.70804000      -1.51963471       0.72493980      -0.61260336
O        1.41461000       4.26032000       1.30493000       0.16769390       1.69273117       0.06778347
O        6.76635000       4.30228000       0.96797000      -0.45106339       0.95403774       0.20466642
O        5.20713000       1.82304000       3.64382000      -0.13705791      -1.32993943      -1.21512843
O        5.31545000       4.30107000       3.35822000       0.27910403       0.58833872       0.50163791
O        6.51352000       1.70575000       1.19347000      -0.45796829      -1.14785068      -0.88365450
O        9.46560000       5.84140000       1.15348000      -0.84939628       0.36695954       1.78624698
O        2.36320000       0.02146000       3.72152000       1.59870575      -1.27609226      -1.99024918
O        4.39714000       2.98735000       1.12887000       1.14634927      -0.15136534      -0.67995364
O        7.49255000       3.12811000       3.50976000       1.49878109      -2.87629314      -1.94985625
O        2.27786000       2.78409000       3.65002000       1.56398455       1.35559531      -0.63920551
O        9.63782000       2.86394000       1.09428000      -1.95853554       0.38951200       0.65797763
O        7.60520000       0.14350000       3.64804000       0.15124726      -0.41140003      -1.00806042
O        4.17123000       5.76085000       0.89692000       0.79164435       0.79821646       0.69835164
Zn       2.65283000       2.84957000       1.66895000      -1.23891545      -0.48784465       0.58123584
Zn       9.39672000       2.67000000       2.91907000      -0.03648418       0.91863845       1.95371879
Zn       7.46129000       0.17568000       1.60402000       1.28790038      -0.94111453      -0.01585395
Zn       4.42492000       0.05106000       2.91602000      -1.11272094       0.83017154       0.07859359
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.94768523 magmom=11.9999606 free_energy=-165.95487841 stress="-0.025659973748382386 0.010835648950695262 -0.010265326167216034 0.010835648950695262 -0.02721099824701674 0.00679548709465228 -0.010265326167216034 0.00679548709465228 -0.022523922794467483" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.78308000       5.73331000       2.66487000       2.44437352       0.69215780      -2.25180210
Cr       6.15313000       3.16064000       2.15681000      -0.10901503      -1.72751500       0.51586080
Cr       0.26237000       1.44774000       0.02332000      -2.02800239       0.09807585       1.00007970
Cr      10.16928000       4.35976000       0.15509000      -0.01855299      -1.83136449       0.13803283
Cr       6.79490000       4.49731000       4.63400000       1.97728780      -0.43899894      -0.18129615
Cr       6.71166000       1.35305000       4.56578000       2.00784098       2.51781963      -0.62677504
O        1.53158000       1.21269000       1.23812000       0.78382026       0.94870207       0.09379970
O       10.24475000       4.50728000       3.68404000      -0.27808813      -2.52464777       0.93846259
O       10.25356000       1.20773000       3.73929000       1.09315533       0.63432757       0.02102475
O        1.44742000       4.41238000       1.34552000      -0.24869555      -0.12959501      -0.38054606
O        6.66566000       4.53003000       1.09050000      -0.66930575      -0.68336444      -0.69815304
O        5.41436000       1.74589000       3.45727000      -1.89174558      -0.27066213      -0.51104960
O        5.51915000       4.45901000       3.40342000      -1.67149620      -0.88535537      -0.56229748
O        6.50446000       1.70903000       1.10581000       0.23928189      -0.22495729      -0.23737233
O        9.51069000       0.04904000       1.32236000      -0.95281576      -0.55725739      -1.10128340
O        2.51082000       5.68519000       3.57489000      -1.20111058       1.06088514       0.55753582
O        4.53943000       2.93971000       1.03877000      -1.67891215       1.04420891       0.63374117
O        7.62580000       3.00771000       3.43369000      -1.51009684       0.34734616       0.40923322
O        2.32571000       2.90935000       3.57054000       1.12667051      -0.04395316       0.41030567
O        9.39206000       2.73384000       0.93567000       0.55826265       0.76488050       0.54385261
O        7.52792000       0.10497000       3.56534000       0.51163861      -0.27562474       0.64532022
O        4.16638000       0.04355000       0.93109000      -0.11220416      -0.57069153       1.06583001
Zn       2.69519000       2.85518000       1.66617000      -0.67364952       0.18365648      -0.00601201
Zn       9.34036000       2.61385000       2.89617000       0.92794388       0.91615272       0.05108737
Zn       7.56925000       0.25575000       1.57111000       1.00805798       0.00357854       0.10134562
Zn       4.29017000       5.82334000       2.96311000       0.36535721       0.95219589      -0.56892485
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.50406954 magmom=11.9999483 free_energy=-165.50888029 stress="-0.04121367635300349 0.016994854691116463 -0.022361289907045938 0.016994854691116463 -0.011035122994849284 0.0016734519747649537 -0.022361289907045938 0.0016734519747649537 -0.0163044834763326" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.80112000       5.68190000       2.72143000      -0.41469055      -0.78910181      -2.46578078
Cr       6.20952000       3.12516000       2.19658000      -4.73141481      -1.28711284      -2.03462424
Cr       2.04091000       1.42904000       4.59866000      -2.21442029      -0.03524940       2.16895746
Cr      10.15677000       4.22032000       0.17280000      -1.12136314       0.72569985       0.86709223
Cr       5.03019000       4.56516000       0.00886000      -0.30677744      -0.38748203      -1.93021754
Cr       6.79262000       1.41884000       4.59055000      -1.66526689       1.54347063      -0.59167536
O        1.49853000       1.45986000       1.28453000      -0.38815260      -0.76522916      -0.24811842
O       10.18814000       4.31562000       3.72172000       0.97952814       0.21212037      -0.61271667
O       10.28649000       1.20423000       3.73099000       1.10652799       0.60342226       0.31055245
O        1.36272000       4.57164000       1.30504000       1.13894578      -1.08969361      -0.04340533
O        6.46917000       4.59725000       1.11543000       2.01729361      -0.29625622       0.64244352
O        5.37660000       1.59036000       3.24897000       0.26903250       0.38677685       0.71658612
O        5.46131000       4.40519000       3.39276000      -0.75384490      -0.45183541       0.86269789
O        6.48926000       1.65466000       0.89887000       1.94754339       0.68251814       1.26081513
O        9.48947000       5.81449000       1.37657000       0.15639980      -0.21219537      -1.48324349
O        2.37761000       5.66308000       3.50687000       0.48862616       0.54694440       1.50861940
O        4.46397000       3.06071000       1.04991000      -0.45598992      -0.07898177       0.22105723
O        7.49754000       2.88822000       3.38286000       2.22133812       0.47442409       1.78121864
O        2.55678000       2.96471000       3.70810000       0.72728432      -0.69845736      -1.08494775
O        9.26610000       2.79429000       0.91674000       1.20063773      -0.21466175       0.52900379
O        7.54576000       0.04605000       3.59680000       0.42008002      -0.25025752      -0.32616638
O        4.25511000       0.17129000       1.02118000      -0.47672635      -0.49875330      -0.62785765
Zn       2.68800000       2.87180000       1.66292000      -0.45709727       0.91836379       0.42598799
Zn       9.33480000       2.61609000       2.88019000       0.47387698       0.91779909       0.38850066
Zn       7.70313000       0.32157000       1.54393000      -1.43698575      -0.46225871       0.14314365
Zn       4.19006000       5.80358000       2.98253000       1.27561537       0.50598679      -0.37792254
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.94425632 magmom=11.9999188 free_energy=-165.94469402 stress="-0.01691758830338314 0.022682213195605257 -0.0018401812457654358 0.022682213195605257 -0.017463848496321786 0.0025896696008011057 -0.0018401812457654358 0.0025896696008011057 -0.02693884894441221" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.81613000       5.57479000       2.62939000       0.99399605       0.97423453      -0.88156586
Cr       6.04148000       3.01048000       2.17284000      -0.90178654       0.93825271       1.03128829
Cr       1.94107000       1.45419000       4.65303000       0.22347187      -0.36896761       1.34612679
Cr      10.11726000       4.10110000       0.17538000       1.34711484       2.31331419      -0.76050886
Cr       6.79718000       4.63704000       4.64434000       0.17027683      -1.86483945      -1.97586225
Cr       6.80874000       1.52461000       4.54015000      -0.42673949       0.15823600       1.14034861
O        1.36624000       1.56383000       1.25808000       1.25603447      -1.57061739       1.40621450
O       10.33419000       4.18882000       3.67968000      -0.03516028       0.32988783      -0.41031707
O       10.53461000       1.23276000       3.71115000      -2.50452628       0.64896949      -1.46756594
O        1.42015000       4.50885000       1.29525000       0.92978712      -0.62814411       0.24285849
O        6.53331000       4.50386000       1.16425000       0.25335578       0.06958830       0.30759934
O        5.41966000       1.51365000       3.27742000      -0.30748077       0.31522794      -0.09253070
O        5.24121000       4.21532000       3.49004000       0.92179103       0.92175429       0.38329734
O        6.68458000       1.80067000       0.89630000      -0.28749081      -0.55975089       0.45170817
O        9.54994000       5.65661000       1.19098000      -1.55949221       0.78755110       0.97445767
O        2.26129000       5.75173000       3.71979000       2.68298432      -1.60264413      -1.64992426
O        4.37241000       3.16628000       1.09174000       1.06331217      -1.09990072      -0.21692803
O        7.50894000       2.94951000       3.52619000       0.47152060       0.94017136      -1.41793108
O        2.81273000       2.89165000       3.82187000      -1.08443033      -0.06523467      -1.31428229
O        9.35710000       2.76848000       1.02894000      -0.92439664      -0.51545097       0.04700827
O        7.62803000       0.08563000       3.63691000       0.04535815      -0.08242589      -0.84084901
O        4.28933000       0.16923000       0.93186000      -0.57831304       0.94669736       0.92635896
Zn       2.63560000       2.93289000       1.67678000      -0.92752300       0.33458391       0.74715052
Zn       9.37568000       2.66770000       2.88096000      -0.02609054      -0.14593471       2.01648785
Zn       7.77624000       0.36259000       1.52272000      -1.24481037      -0.98232695       0.16217749
Zn       4.16787000       5.81721000       2.98083000       0.44923705      -0.19223153      -0.15481692
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.00069322 magmom=11.999897 free_energy=-165.01431765 stress="-0.017989436929624184 0.0344442778739616 -0.006819774554283647 0.0344442778739616 -0.008752556190089677 -0.0015505147982746049 -0.006819774554283647 -0.0015505147982746049 -0.02451153363503131" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      10.88157000       5.50704000       2.45118000       2.43364792       3.08578653       1.31226377
Cr       5.81832000       2.93427000       2.19373000       4.45195810       2.23784497       2.50396630
Cr       0.08647000       1.50462000       0.10750000       0.96219862      -2.24034815      -1.30797113
Cr      10.14907000       4.08351000       0.13126000       2.03190305       1.11630614      -0.44663479
Cr       6.79994000       4.66122000       4.55132000       0.78522839      -0.40279495       0.34142120
Cr       6.80984000       1.62363000       4.50129000       1.61923641      -0.43934896       0.98977688
O        1.38957000       1.31457000       1.38102000       0.77917016      -0.21669524      -0.17766502
O       10.53667000       4.18622000       3.58553000      -2.02446579       0.01090548      -0.22401446
O       10.53729000       1.32197000       3.52286000       0.15028117      -1.50019187       0.19450086
O        1.55805000       4.39142000       1.31981000      -1.28439555       1.39437927      -1.23997818
O        6.58920000       4.38963000       1.20403000      -1.30978235       0.96189306      -0.49869130
O        5.41882000       1.52892000       3.34584000      -1.41363910      -0.29387227      -0.67708201
O        5.22501000       4.15921000       3.64649000       0.26023314       0.92674658      -1.20458016
O        6.83852000       1.91919000       1.05779000      -1.62657383      -1.18960671      -0.80532527
O        9.47288000       5.58661000       1.13285000       0.34980981       0.48573673       0.48914707
O        2.54011000       5.66990000       3.74978000      -2.37040761       0.04149072      -0.14884486
O        4.43590000       3.07134000       1.07181000      -2.58297062      -0.29726899      -0.92184965
O        7.57203000       3.18027000       3.48653000      -0.56439524      -0.95102618      -0.38781422
O        2.78292000       2.72935000       3.78420000      -0.39361754      -0.13137364      -0.21943491
O        9.31183000       2.62286000       1.10214000      -0.57190651       0.79617204      -0.08365582
O        7.68926000       0.19126000       3.59089000      -0.40721554      -0.04780764       0.05547796
O        4.26029000       0.17202000       0.89877000       0.43845504       0.22769127       0.69854843
Zn       2.54824000       2.99765000       1.72607000       1.46543643      -2.73217962       0.74753081
Zn       9.41724000       2.72455000       2.98764000      -1.07911553       0.31951087       1.15309100
Zn       7.76609000       0.35327000       1.51277000      -1.65697215      -1.06424899       0.53867847
Zn       4.18573000       5.82553000       2.97102000       1.55789912      -0.09770045      -0.68086095
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.6074134 magmom=12.0000434 free_energy=-166.61770294 stress="-0.013750524451542416 0.013047014104825965 0.0031703236984345342 0.013047014104825965 -0.032108183406342215 -0.003305998134809383 0.0031703236984345342 -0.003305998134809383 -0.025784792446523264" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.89689000       5.63347000       2.35920000      -0.46975049      -0.40677792       2.48802372
Cr       5.80945000       2.97543000       2.28555000       0.18026628       1.04580850      -0.34709087
Cr      10.21987000       1.41309000       0.16033000      -0.79751759      -2.72134978       0.18077713
Cr       0.09295000       4.13168000       0.05170000      -2.13389107      -0.28786877      -0.25676104
Cr       6.86431000       4.68671000       4.47471000      -0.50425327       0.42470153       1.33850428
Cr       6.87330000       1.67037000       4.52333000      -1.34625670      -1.03385391       1.59770400
O        1.52472000       1.07249000       1.30076000       0.62077980       2.35826037      -1.93401951
O       10.53513000       4.23943000       3.54419000      -0.25071576       0.09476379      -0.13422027
O       10.55626000       1.12509000       3.48963000      -1.03994827       0.89697049       1.08843655
O        1.51180000       4.41119000       1.10641000       1.49657534      -1.49678953       0.70085913
O        6.30764000       4.44792000       1.13958000       1.30375636       0.23142310       0.70138194
O        5.27421000       1.58245000       3.34563000       0.49770704       0.45501459       0.41369901
O        5.34676000       4.31352000       3.60470000      -1.60834310       0.45761497      -0.92637614
O        6.64727000       1.84672000       1.10032000      -0.13340559      -0.72311844      -1.41520181
O        9.49448000       5.56129000       1.20634000      -0.60703658       0.83771774      -0.01753082
O        2.44132000       5.54916000       3.65394000       0.99159142       1.46703063      -1.52817736
O        4.24404000       2.93483000       1.02821000       0.96680235       0.95431230       0.77199700
O        7.48062000       3.21517000       3.38518000       0.77277798      -1.39684108      -0.06542527
O        2.57202000       2.64495000       3.73697000       0.80500228       1.60989495      -0.57564961
O        9.27206000       2.71635000       1.03866000       1.20854846       0.01489398       0.29632261
O        7.62087000       0.22261000       3.60794000       0.81852684      -0.54120731      -1.62840441
O        4.35807000       0.22064000       0.92094000       0.01743007       0.21880789      -0.07826043
Zn       2.50957000       2.93915000       1.80641000       0.06769632      -1.07612504      -0.19299325
Zn       9.41331000       2.77886000       3.16023000      -0.35449171      -0.56417229      -0.45196197
Zn       7.66533000       0.28141000       1.52611000      -0.41422344      -0.92465909       0.23638309
Zn       4.27021000       5.82633000       2.93369000      -0.08762694       0.10554832      -0.26201569
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.52394412 magmom=11.999937 free_energy=-166.52462167 stress="-0.03583326095554521 0.004305584035145597 -0.03470317806300124 0.004305584035145597 -0.01779490853247133 0.011896208109991665 -0.03470317806300124 0.011896208109991665 -0.02411544593673302" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00460000       5.75611000       2.36606000      -2.41168861      -0.79358530      -1.84124928
Cr       5.82794000       3.04766000       2.34494000      -0.45928709      -0.22003570      -1.88962339
Cr      10.17516000       1.25442000       0.18236000       0.12456426       2.39849250      -0.86301076
Cr       1.86479000       4.13448000       4.64738000      -0.61524516      -0.10765373       0.06878520
Cr       6.88597000       4.74824000       4.48257000      -0.80604174      -1.74613041      -1.05900037
Cr       6.84142000       1.65382000       4.59162000      -1.67677796      -0.44777151      -0.97803235
O        1.66571000       1.18690000       0.98295000      -0.47030789      -0.60099184       1.53867081
O       10.51314000       4.35636000       3.49516000       0.08383029      -0.42154701       0.31322925
O       10.45640000       1.07844000       3.67546000      -0.39154685       0.92217360      -1.13906745
O        1.61762000       4.28426000       0.98227000      -0.37071242       1.17354442       1.36833983
O        6.26727000       4.49223000       1.14745000       2.38617381      -0.27820440       0.47931660
O        5.25547000       1.72141000       3.41778000       0.08871936      -0.60701329      -0.01005085
O        5.34939000       4.46371000       3.45774000       0.39113130      -1.05783153       1.14983124
O        6.47488000       1.70642000       0.96975000       2.33615717       0.95012492       1.30136614
O        9.50100000       5.67195000       1.25037000      -0.02535381      -0.28557584      -0.28901430
O        2.45125000       5.62955000       3.42493000       2.38553914       0.53391380       1.61784946
O        4.28023000       2.94876000       1.10604000       0.37295076       0.97461913       0.16061394
O        7.48147000       3.05144000       3.33004000       0.41658719       0.45114591       1.03959944
O        2.47046000       2.71604000       3.71036000       0.32950815      -0.30882272      -0.11251224
O        9.43771000       2.78367000       1.01532000      -0.02363150      -1.33458939       1.00647768
O        7.61342000       0.19298000       3.46730000       0.09420790       0.17340883       0.43327518
O        4.42916000       0.25169000       0.86476000      -1.62899862       0.04648745       0.91182011
Zn       2.48102000       2.82630000       1.85792000       0.28350819      -0.35212835      -1.33227275
Zn       9.39876000       2.80039000       3.28753000       0.40833329      -0.35639748      -0.78938664
Zn       7.55498000       0.17865000       1.54277000       0.24267406      -0.48567020      -0.54785690
Zn       4.34235000       0.00032000       2.88042000      -1.06429325       1.78003815      -0.53809759
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-166.72483771 magmom=12.0000415 free_energy=-166.73132738 stress="-0.009690978240743033 -0.004955979819525276 -0.01817118484444184 -0.004955979819525276 -0.02419427654651744 -0.0021478458088358097 -0.01817118484444184 -0.0021478458088358097 -0.011695810459800214" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.98270000       5.82262000       2.28537000       0.67814187      -0.90127380       0.93881959
Cr       5.85028000       3.07906000       2.30941000       2.99362825      -0.81307231      -0.49734950
Cr      10.14778000       1.22384000       0.15371000       0.82870128       1.77959112      -2.39292377
Cr       1.83360000       4.08583000       4.65712000       0.21620244       0.68352688       0.65560892
Cr       6.86600000       4.74396000       4.48654000       1.50382353      -2.33664894       1.02811050
Cr       6.72799000       1.63402000       4.60590000       1.89129869       0.05588285       0.79196010
O        1.68020000       1.21294000       0.97708000      -0.44098343      -0.40483757       0.88994372
O       10.57743000       4.43041000       3.50607000      -0.24971092      -0.31385503       0.34735046
O       10.38735000       1.22132000       3.68606000       1.08299435      -0.69835561      -0.69925262
O        1.55652000       4.39356000       1.05566000      -0.00572557       0.06751395       0.50399009
O        6.57289000       4.39451000       1.12656000      -1.19604392      -0.55159204      -0.79548658
O        5.27754000       1.74815000       3.47678000      -0.56019876      -0.34959878      -0.75363602
O        5.41217000       4.41436000       3.51514000      -1.60244868       0.53303895      -0.44847133
O        6.62010000       1.74867000       1.00521000      -1.07867270       0.11778754       0.15307250
O        9.51079000       5.74385000       1.23660000      -0.78534815      -0.98926949      -0.03065826
O        2.62966000       5.77986000       3.42315000      -2.31905631      -0.51697747       0.77054123
O        4.42420000       3.09309000       1.17380000      -2.33079335       0.03833169      -1.03485895
O        7.51521000       3.01617000       3.45271000      -0.34305926       0.77368511       0.18229465
O        2.43866000       2.69395000       3.71779000       0.78395952      -0.47045677      -0.63842793
O        9.63395000       2.74083000       1.08642000      -1.22296688       0.40505495       1.31974252
O        7.59708000       0.18871000       3.49503000      -0.26431905       0.34660586       0.60223398
O        4.26086000       0.19618000       0.87762000       0.33286339       0.50897828       0.37490805
Zn       2.46479000       2.71452000       1.83350000       0.50565779       1.11506461      -0.99692014
Zn       9.40944000       2.79985000       3.35561000       0.07803402       0.54003481      -0.63363941
Zn       7.47883000       0.08099000       1.53001000       1.16287646       1.16386624      -0.01347396
Zn       4.37325000       0.09696000       2.81669000       0.34114535       0.21697497       0.37652216
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.50467705 magmom=12.0000249 free_energy=-165.5182971 stress="-0.011473100138498787 -0.003855106946271576 -0.011385274165898003 -0.003855106946271576 -0.05604969857515475 -0.011059054426317091 -0.011385274165898003 -0.011059054426317091 -0.02519924734005955" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.95256000       5.84504000       2.23697000      -1.47947610      -2.05441939       3.66388716
Cr       6.00506000       3.05688000       2.21911000      -1.35809103       1.21976878       1.89641124
Cr      10.15182000       1.29581000       0.03251000      -0.09196030       0.23643783       1.47142508
Cr       0.04861000       4.03989000       0.05900000       0.07333238       1.39651906       0.65869108
Cr       6.88567000       4.64117000       4.57055000      -2.23356897       0.57513795       0.89693538
Cr       6.68411000       1.62446000       4.64385000       0.17292000       0.45616281       0.51611614
O        1.60310000       1.14875000       1.17806000       0.56180712       1.82687172      -2.51400521
O       10.66179000       4.44352000       3.62562000      -1.93823959      -0.84986273      -0.58042968
O       10.54413000       1.25461000       3.51423000      -1.89757480       0.72386042       0.43785304
O        1.41336000       4.51269000       1.19965000       1.71100361      -2.58329646      -0.83282240
O        6.68820000       4.21112000       0.87352000       0.35358156       1.40331940       1.15616428
O        5.27679000       1.72443000       3.43312000       0.35143804       0.75449791      -0.05554421
O        5.33298000       4.39720000       3.53109000       0.22947883       0.11336061      -1.60243284
O        6.64882000       1.79871000       1.10397000      -0.12336214      -2.10593399      -0.60206324
O        9.43977000       5.66126000       1.21916000      -0.23214253       0.67986027      -0.34107959
O        2.38089000       0.00349000       3.55637000       2.72737468      -1.48818870      -1.03093438
O        4.29355000       3.20784000       1.12401000       0.63627333      -1.24670901       0.28346097
O        7.46086000       3.14756000       3.59448000       1.09454381      -1.46805247      -2.23758095
O        2.54595000       2.68409000       3.68969000       0.37631430       0.45773711       0.20364498
O        9.68599000       2.74303000       1.26545000      -0.85184161      -0.09784190      -0.69231139
O        7.53646000       0.25159000       3.72223000       0.80388969      -0.20930554      -1.74294968
O        4.15248000       0.10172000       0.91710000       0.63437335       0.62155276       0.07490198
Zn       2.47949000       2.65450000       1.73913000       0.96360143       2.13771713      -0.00635282
Zn       9.42383000       2.82382000       3.40346000      -0.34593903       0.55772129      -0.54008885
Zn       7.44268000       0.02899000       1.50605000       0.96823991       0.48961154       0.40874835
Zn       4.41850000       0.22345000       2.76882000      -1.10597596      -1.54652642       1.11035558
26
Lattice="10.161299705 0.0 0.0 0.0 5.847599983 0.0 1.764645797 0.0 4.658365733" Properties=species:S:1:pos:R:3:force:R:3 energy=-165.4820803 magmom=12.0000401 free_energy=-165.49415802 stress="-0.012554147781757471 -0.01161342443051582 -0.020248344407747833 -0.01161342443051582 -0.02756659436707217 -0.00888002475213749 -0.020248344407747833 -0.00888002475213749 -0.004755744261325824" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      11.00715000       5.77247000       2.33739000       0.74161921      -0.72815163       0.28492167
Cr       6.13100000       3.06932000       2.18422000      -1.59435021       0.36551976      -0.63760551
Cr       1.77053000       1.39726000       4.61494000       0.42680058      -1.91663857       0.66553508
Cr      10.18233000       4.01643000       0.17293000       0.22668787       2.21436295      -0.37582435
Cr       5.00531000       4.53930000       0.05882000       0.49881488       1.61233507      -3.20286800
Cr       4.90000000       1.60463000       0.05694000       2.26151250      -0.86843774      -3.07808760
O        1.56122000       1.20566000       1.07764000      -0.14569577      -1.06865939       0.59162818
O       10.49969000       4.29954000       3.74228000       1.19837284       1.77061780      -0.88202901
O       10.47291000       1.35134000       3.38532000       0.01231234      -0.85393206       0.93160445
O        1.47302000       4.25803000       1.24667000      -0.07189894       1.41353197       0.23739875
O        6.76061000       4.23886000       0.74924000      -1.05302206      -0.53749437       1.18212567
O        5.39893000       1.84627000       3.40834000      -1.21521956      -0.92551454       0.34875768
O        5.37897000       4.45007000       3.24108000       1.01585695       0.28184916       0.36990584
O        6.57159000       1.53917000       1.11029000      -0.97679325       2.08609775       0.16140226
O        9.39448000       5.66478000       1.17633000       0.78837225       0.32910591      -0.06153172
O        2.41587000       5.70014000       3.55353000       0.73546916       0.55293614      -0.44386589
O        4.29109000       3.09309000       1.09670000       1.34064314      -0.31889575       0.58456597
O        7.49213000       3.09937000       3.39424000       1.00786373      -0.03713878       1.59380743
O        2.71620000       2.84114000       3.75689000      -0.93332842      -0.22679019      -0.57455203
O        9.55138000       2.80418000       1.26177000      -0.76317306      -0.33944525      -0.84919986
O        7.54995000       0.28651000       3.74559000      -0.41478551      -0.75438603      -0.87119894
O        4.22631000       0.11057000       0.89576000      -1.15222232      -0.31882192       1.33133300
Zn       2.54704000       2.71070000       1.61094000      -0.77584027       0.31278124       1.11731559
Zn       9.41638000       2.88789000       3.43641000      -1.65394384      -0.64179825      -0.84931093
Zn       7.45298000       5.84624000       1.50135000       1.63117764      -0.42396895       0.95240590
Zn       4.42818000       0.30187000       2.78580000      -1.13522988      -0.97906435       1.47336638
