28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-160.55731091 magmom=7.9976942 free_energy=-160.58291955 stress="-0.002352721130157188 0.00026009168064874565 -1.4933746810044579e-06 0.00026009168064874565 -0.01035900266832804 7.983957470065212e-06 -1.4933746810044579e-06 7.983957470065212e-06 -0.026664713400117043" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00000000       0.00000000       0.00000000       0.00000134      -0.00002796      -0.00001930
Cr       0.00000000       2.95485000       0.00000000      -0.00000194      -0.00009577      -0.00000690
Cr       2.94080000       2.95485000       4.24665000      -0.00000908      -0.00002710       0.00001494
Cr       2.94080000       0.00000000       4.24665000      -0.00000687      -0.00010050       0.00003906
O        0.00000000       0.06985000       1.89171000       0.00585948       0.22553275       0.61492173
O        0.00000000       5.83985000       6.60159000      -0.00587501      -0.22564117      -0.61484727
O        0.00000000       2.88500000       1.89171000      -0.00610069      -0.22084990       0.65005784
O        0.00000000       3.02470000       6.60159000       0.00609496       0.22074734      -0.65003051
O        2.94080000       3.02470000       6.13836000       0.00604234       0.22116768       0.64623742
O        2.94080000       2.88500000       2.35494000      -0.00603079      -0.22125372      -0.64623340
O        2.94080000       5.83985000       6.13836000      -0.00603373      -0.22446745       0.62705401
O        2.94080000       0.06985000       2.35494000       0.00604349       0.22434503      -0.62710155
O        1.63767000       4.43227000       4.22253000      -0.41634188       0.00796177       0.04933526
O        4.24393000       1.47742000       4.27077000       0.41635357      -0.00785530      -0.04936052
O        4.24393000       4.43227000       4.22253000       0.41641723       0.02073553       0.04917691
O        1.63767000       1.47742000       4.27077000      -0.41641901      -0.02062985      -0.04919476
O        4.57847000       1.47742000       8.46918000      -0.40479941      -0.03829553       0.04665313
O        1.30313000       4.43227000       0.02412000       0.40480994       0.03840119      -0.04660605
O        1.30313000       1.47742000       8.46918000       0.40417989      -0.02529585       0.04612379
O        4.57847000       4.43227000       0.02412000      -0.40419362       0.02540168      -0.04607536
Zn       4.41120000       1.47742000       2.12333000      -0.00132514      -0.00217033       0.00484197
Zn       1.47040000       4.43227000       6.36998000       0.00136643       0.00224974      -0.00491528
Zn       1.47040000       1.47742000       2.12333000       0.00142758      -0.00216704       0.00497376
Zn       4.41120000       4.43227000       6.36998000      -0.00146742       0.00224411      -0.00504144
Zn       0.00000000       1.47742000       5.39155000       0.00013249       0.00580640      -0.17763019
Zn       0.00000000       4.43227000       3.10175000      -0.00012502      -0.00576002       0.17760389
Zn       2.94080000       4.43227000       1.14490000      -0.00000687       0.00107406      -0.16861108
Zn       2.94080000       1.47742000       7.34840000       0.00000775      -0.00102978       0.16863990
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.6841479 magmom=8.0000623 free_energy=-158.69057559 stress="-0.022718230498099155 0.0031574377158705828 -0.003794389676566675 0.0031574377158705828 -0.03254702822586587 -0.005304501345024246 -0.003794389676566675 -0.005304501345024246 -0.018186869806807258" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80595000       0.02590000       0.05123000       0.23866562       0.36481601      -0.36767629
Cr       0.11856000       3.03866000       8.46996000      -1.54044199      -2.53816866       1.54575022
Cr       2.99274000       2.92971000       4.25816000       0.79546354       0.34553347      -0.33948786
Cr       2.96601000       0.12686000       4.23415000       0.18232343      -4.06878783      -0.30108792
O        0.05166000       0.04949000       1.96982000       0.18307046      -0.00521451      -0.01659083
O        0.00118000       0.06569000       6.68360000      -0.14702649      -1.30523032      -0.93776654
O        0.01588000       2.84904000       1.90096000      -0.22917993       0.72109212       0.25641634
O        5.81251000       2.99182000       6.59556000       0.76605699       0.86680669       0.02842281
O        2.93355000       3.03200000       6.15645000      -0.52823161      -0.11202333       0.27753398
O        2.87655000       2.72102000       2.35980000       1.34098382       1.24645175      -0.17801909
O        2.90554000       5.83050000       6.11784000       0.46083715      -0.84009601       0.20197209
O        2.88364000       0.00680000       2.28006000       0.78620822       1.17735588       1.06691032
O        1.76810000       4.34326000       4.15168000      -1.99720558       1.30463442       0.46159876
O        4.30757000       1.44620000       4.37243000       0.18621867       0.38912945      -1.30660421
O        4.28728000       4.27670000       4.18838000       0.03211646       1.15544362       0.55735562
O        1.75975000       1.46271000       4.27908000      -2.20834062       0.72596366       0.54655484
O        4.59401000       1.50044000       0.09694000      -0.20871723      -0.35160224      -1.18480290
O        1.23851000       4.43861000       0.04194000       0.98248447       0.54608539      -0.05519252
O        1.36378000       1.40869000       0.03675000      -0.03536681       0.53244452      -0.44350117
O        4.49735000       4.21691000       0.06118000       0.07758285       1.96977570      -0.47750637
Zn       4.46814000       1.36939000       2.10714000      -1.02645245       0.78797831       0.46627834
Zn       1.39241000       4.43571000       6.24944000       0.38121605       0.31278096      -0.07880689
Zn       1.44753000       1.53110000       2.11728000      -0.16725902      -1.13791178      -0.47265723
Zn       4.42974000       4.37253000       6.36234000      -0.66807264       0.94432893       0.37484928
Zn       5.87499000       1.58746000       5.37407000       0.88684344      -1.08368731       0.08089775
Zn       5.87379000       4.51778000       3.19711000       0.85827695      -1.19853416      -0.53430709
Zn       2.87513000       4.40293000       1.19817000       0.40742225      -1.10557215      -0.26442657
Zn       2.92004000       1.43190000       7.26487000       0.19052399       0.35620741       1.09389313
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.06647396 magmom=7.9996736 free_energy=-158.07245678 stress="-0.020251570712471603 -0.0018129565381809372 0.0014406978044951386 -0.0018129565381809372 -0.015543574526487062 0.003651700426809773 0.0014406978044951386 0.003651700426809773 -0.03933233684843943" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74652000       0.06151000       0.07795000       1.62869981      -1.94069463      -1.91023482
Cr       0.14791000       3.01361000       0.07879000      -1.36528531       1.01457689      -0.53884981
Cr       3.08030000       2.92507000       4.23828000      -2.24213359       0.49881874       0.94220753
Cr       3.02308000       0.06931000       4.21421000      -1.20233351      -1.44031451       2.61679876
O        0.11257000       0.03679000       1.99347000      -0.39407717       0.29964844      -0.53483994
O        5.82087000       5.85678000       6.63234000       0.08658919       0.48278661       0.04058109
O        0.00826000       3.00223000       1.92668000       0.14844033      -0.64756506       0.20154244
O        0.06028000       3.13607000       6.62901000      -0.80568528      -1.37501522       0.20413958
O        2.84320000       3.00620000       6.17797000       0.65010341      -0.16384905      -0.42662267
O        3.13347000       2.80752000       2.38404000      -0.63183589      -0.42567531      -0.63272998
O        2.95912000       5.64574000       6.03720000      -0.18475015       1.63565717       1.31319705
O        2.95129000       0.15265000       2.48292000      -0.89628974      -1.30766006      -3.28639522
O        1.68289000       4.45026000       4.16080000       0.89598980      -0.21052862      -0.21920912
O        4.30651000       1.43275000       4.23344000       0.80505987       0.23666743       0.78651408
O        4.31273000       4.35563000       4.29693000       0.25857757       0.76291963      -0.30948493
O        1.51398000       1.51230000       4.37669000       3.34602674      -0.37654774      -2.35991187
O        4.56662000       1.42497000       8.46729000      -0.62017074       0.79981858       0.04427749
O        1.33337000       4.52485000       0.03957000      -0.44044282      -0.24929742       0.09639420
O        1.31803000       1.45775000       8.49109000       0.45361216       0.18389651       0.15773855
O        4.52657000       4.35189000       0.01424000       0.04512833       0.73603725       0.64478768
Zn       4.48846000       1.26678000       2.09836000      -0.08820500       1.72400902       0.00197172
Zn       1.29891000       4.46375000       6.08401000       1.01731159       0.63635084       0.96054159
Zn       1.41330000       1.54655000       2.09248000       1.02546330       0.07649697       0.85241717
Zn       4.41120000       4.34784000       6.37335000      -0.53847128       0.30418048       0.92614529
Zn       0.04121000       1.67598000       5.36956000      -1.42778869      -0.92736392       1.59909132
Zn       0.02779000       4.56243000       3.29073000      -0.15304891      -0.91299066      -0.93969361
Zn       2.80456000       4.29340000       1.26420000       0.81686557       0.88771606      -0.59925258
Zn       2.90464000       1.38514000       7.21110000      -0.18734959      -0.30207845       0.36887900
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-155.0571542 magmom=8.0001127 free_energy=-155.05823525 stress="-0.04296897711291332 -0.002346548714537328 0.0015871794076799451 -0.002346548714537328 -0.043757040865441146 -0.006231507251063741 0.0015871794076799451 -0.006231507251063741 -0.0520994753302045" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77873000       5.90608000       8.45510000       3.35012838       3.17111144      -0.86974645
Cr       0.08822000       3.02574000       0.23345000      -0.87896958       1.01238197      -3.38205052
Cr       3.09562000       2.92413000       4.25202000       0.04771739      -0.77338088      -1.42834220
Cr       3.02345000       5.79771000       4.29575000       1.05418369       5.86336036      -2.43676958
O        0.12114000       0.08934000       1.87849000       0.14658226      -0.17158073       0.68940695
O        5.74685000       5.79582000       6.54473000       0.96246745       1.61369997      -0.71375365
O        0.04115000       3.16005000       1.98728000       0.79493388      -0.70852874       1.36243387
O        0.13998000       3.11672000       6.77853000      -1.10498055       0.52453698      -1.39596846
O        2.85787000       2.92937000       6.03122000       0.31349165       0.61127084       1.26591403
O        3.46156000       2.93227000       2.41626000      -0.91437572      -0.83808492       0.03247558
O        2.97200000       5.72773000       6.14584000      -0.95244344      -1.12444781      -0.35525324
O        2.94192000       0.08408000       2.34447000      -0.34090147      -0.86071688       0.29027192
O        1.76357000       4.54351000       4.10639000      -0.45555045      -2.54921062      -0.72282266
O        4.37836000       1.51837000       4.16438000       0.69099401      -0.69184143       1.47601249
O        4.35537000       4.61830000       4.39677000       1.38460293      -2.43775545      -0.46234712
O        1.74218000       1.52615000       4.10718000      -0.76351237       0.13802484       1.08568809
O        4.46445000       1.45337000       8.26704000       1.03171781       0.96001541       1.82193352
O        1.39214000       4.54929000       0.05714000      -0.66325434      -0.88681778      -0.12596245
O        1.21673000       1.61341000       8.41425000       1.16323622      -1.26806663       0.69682917
O        4.62111000       4.74707000       0.08797000      -3.18319279      -4.61356163       0.63455072
Zn       4.50249000       1.20209000       2.07808000      -1.11250634       1.21902832      -0.07470283
Zn       1.19693000       4.55143000       5.87816000       0.24360876      -0.35557916       3.14153708
Zn       1.41803000       1.56626000       2.10094000       1.12661455      -0.54554028       0.30561920
Zn       4.34175000       4.32107000       6.45681000       0.04192476      -0.56620318       0.83684244
Zn       0.07521000       1.75102000       5.44904000      -0.25228143      -1.47563734      -0.21215053
Zn       0.08005000       4.57624000       3.37393000      -1.36634334       0.36949483      -2.23563151
Zn       2.72449000       4.15902000       1.33829000      -0.07538151       2.34829002      -0.99797965
Zn       2.87294000       1.29585000       7.15282000      -0.28851041       2.03573847       1.77396580
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-155.55940783 magmom=8.000176 free_energy=-155.57525219 stress="-0.02212988460803784 0.00911661732568954 -0.002347988462171923 0.00911661732568954 -0.03498308456280777 -0.002717509064528724 -0.002347988462171923 -0.002717509064528724 -0.024534235863691863" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04745000       0.01726000       8.27709000      -1.42281440       1.67619767       2.46472354
Cr       5.87100000       3.11485000       0.24517000      -1.13995981      -0.87654424      -0.47581565
Cr       3.13067000       2.86890000       4.21744000       2.59779275       0.95293676       0.88652238
Cr       3.07725000       5.84658000       4.26891000       1.54001876       0.37138866      -1.82013554
O        0.13868000       0.11664000       1.80642000      -0.18158883      -0.29009333       0.76819808
O        5.84168000       0.12510000       6.42964000       0.07728804      -0.99179813       0.60237856
O        0.21427000       3.10991000       2.10434000       0.35942427      -0.86711145      -1.16313530
O        5.87153000       3.15609000       6.75432000       0.52586479       1.44367124      -0.86196987
O        2.96617000       2.93401000       6.02449000      -0.67182321      -0.69603773       0.59073075
O        3.59062000       2.91010000       2.45895000      -0.73153972      -0.47436878      -0.97473734
O        2.77126000       5.62275000       6.16529000       0.39649572       0.45986903       0.35119108
O        2.88158000       5.80086000       2.17488000       0.83682824       2.10996811       1.30841337
O        1.89530000       4.25230000       3.94429000      -1.02118339       1.23109797       0.97952187
O        4.51261000       1.54867000       4.37598000      -0.93581878      -1.09033157      -1.05769563
O        4.50337000       4.55260000       4.43436000      -1.08898351      -0.80289760       0.77929753
O        1.98992000       1.53436000       3.96777000      -2.73876632      -1.25881872       1.76926257
O        4.59182000       1.62575000       8.38767000      -0.11120510      -0.30562470       0.43645880
O        1.25206000       4.43615000       0.02319000       0.74775845       0.16921293      -0.37956434
O        1.25091000       1.62578000       8.46445000       1.08976886      -0.91927983       0.08408433
O        4.45168000       4.59876000       0.21828000       1.34427014      -0.29077045      -1.43825415
Zn       4.46543000       1.19025000       2.04930000      -0.54399695       0.09363319      -0.26286143
Zn       1.10795000       4.64073000       5.79036000       0.32596685      -1.39809738       1.10489869
Zn       1.48252000       1.55801000       2.12295000       0.16072244      -0.93584065      -0.92569728
Zn       4.25850000       4.26709000       6.60180000      -0.48805181       0.70805295       0.23087890
Zn       0.08870000       1.76364000       5.54219000       0.14824954       0.01478237      -0.75980092
Zn       0.07716000       4.60851000       3.34504000       0.09279007       0.22339393      -2.23426206
Zn       2.64101000       4.11870000       1.37209000       0.41718165       0.64277201      -1.09974320
Zn       2.82594000       1.30498000       7.18385000       0.41531125       1.10063774       1.09711226
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-155.85130686 magmom=8.0002893 free_energy=-155.8560048 stress="-0.039305575853775435 0.0074052632874369315 -9.01355057396179e-07 0.0074052632874369315 -0.05966478691485847 0.003454386918488731 -9.01355057396179e-07 0.003454386918488731 -0.036796928350235486" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.12988000       0.11401000       8.27251000      -0.65051433      -0.40794822       3.00985831
Cr       5.75645000       3.15261000       0.22032000       3.30838957      -2.14240007      -0.79537137
Cr       3.25780000       2.83343000       4.22280000      -1.92506193       1.16991042       1.62962084
Cr       3.20183000       0.00999000       4.16162000      -0.97771536      -2.34398513       2.29745279
O        0.11957000       0.08187000       1.86043000      -0.33859512       0.17045768       0.04543408
O        0.02300000       0.17189000       6.49961000      -0.88252705      -0.21677947      -0.12114023
O        0.38026000       2.97959000       1.95007000      -0.88544938       1.39975200       0.63462722
O        5.85530000       3.36971000       6.56701000      -0.07131654      -1.81617728       0.62523744
O        2.95021000       2.84832000       6.09812000       0.21123727      -0.03940842      -0.26176865
O        3.51692000       2.82196000       2.39202000      -0.75280888       0.10262798      -0.32375601
O        2.72643000       5.55092000       6.05656000       1.11701450       1.69055240       0.50646382
O        2.96958000       0.01079000       2.32209000      -0.67510828      -1.02936106      -0.53622936
O        1.87656000       4.16784000       3.96743000      -0.56737762       1.56867071       0.28840103
O        4.43145000       1.37416000       4.40795000       1.02549878      -0.61376483      -0.51593565
O        4.43769000       4.40381000       4.50628000       0.88367915       0.21068069      -1.46418833
O        1.86551000       1.40393000       4.21669000      -0.64914272       0.64151198      -0.38268237
O        4.74504000       1.67701000       0.06347000      -1.43231966      -1.80265475      -1.41540571
O        1.17730000       4.43886000       8.43260000       1.62223847       1.07867021       0.37563603
O        1.40226000       1.49309000       0.01407000       0.28349375       0.35618819       0.06277732
O        4.49455000       4.36098000       0.12432000      -2.10365965       2.71804649       0.71864598
Zn       4.41168000       1.18306000       2.01296000       1.54605392       0.36197712      -0.47959392
Zn       1.04866000       4.64685000       5.78059000       1.65929184      -0.56813787      -0.43031143
Zn       1.55095000       1.49753000       2.10360000       0.30537823      -0.92888146       0.61884611
Zn       4.15970000       4.25664000       6.73189000      -1.57729919       0.72947321      -1.28364811
Zn       0.10637000       1.77656000       5.58336000       0.71911764       0.39144909      -1.23490113
Zn       0.06733000       4.64561000       3.21183000      -0.06607687      -1.09522992      -0.41603086
Zn       2.59418000       4.13746000       1.35669000       0.26330517       1.00722908      -0.50635830
Zn       2.80199000       1.38794000       7.27298000       0.61027431      -0.59246877      -0.64567955
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.24347461 magmom=7.9999464 free_energy=-157.24620203 stress="-0.004062194720298842 0.0014347852353832078 0.0032015515851421916 0.0014347852353832078 -0.037280312204390896 0.002727903792415644 0.0032015515851421916 0.002727903792415644 -0.044409253122463244" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16634000       0.17932000       8.41512000      -0.98663928      -2.64372017      -0.30678281
Cr       5.78008000       3.12595000       0.15315000       0.66821349      -0.07646491      -2.11369980
Cr       3.26720000       2.83912000       4.31463000      -1.77961368      -0.07887536      -2.02647982
Cr       3.22212000       5.85825000       4.19829000      -2.00958667      -0.59471120       1.59468302
O        0.06003000       0.10673000       1.88057000       0.50492832       0.54302491      -0.27543661
O        5.80209000       0.11966000       6.63834000       0.29878307      -0.09357663      -0.62558920
O        0.35356000       3.06202000       1.83838000      -0.03953578      -0.31856899       1.33771227
O        5.84327000       3.26002000       6.58882000      -0.37711199       0.77922396       1.51120858
O        2.95538000       2.80232000       6.07305000       0.02536116       1.05512906       0.70657411
O        3.30051000       2.75584000       2.31213000      -0.54885572      -0.56411534       1.13451523
O        2.93998000       5.79740000       6.08219000      -0.21465167      -0.97182300       0.21396702
O        2.96350000       5.86334000       2.36657000      -0.08430610      -0.40585395      -0.43106021
O        1.82802000       4.33796000       4.05797000       0.27807004      -0.14567536       0.07213658
O        4.46422000       1.25999000       4.31066000       0.66816056       1.25704665      -0.19820006
O        4.45446000       4.33537000       4.30570000       0.41775513       0.01825411      -0.14038582
O        1.68001000       1.36429000       4.36027000       1.12402122       0.45573731      -1.42699924
O        4.69193000       1.50774000       8.45987000      -1.03887463       1.56705869      -0.09153239
O        1.32607000       4.58908000       8.44701000      -0.42396589      -0.73667740      -0.36150906
O        1.47016000       1.40844000       0.07019000       0.01474645       1.62053677       0.19277518
O        4.41791000       4.45266000       0.17599000       0.62554628       0.03691685      -0.00373483
Zn       4.42662000       1.19520000       1.96285000      -0.34223213       1.11959356       0.09798623
Zn       1.07314000       4.62485000       5.76950000       0.20366393       0.52749813       1.32646690
Zn       1.61666000       1.41118000       2.11940000      -0.25317515       0.56449378       1.16360976
Zn       4.01789000       4.28803000       6.77081000       0.27826156       0.73210275      -0.19162998
Zn       0.15364000       1.79340000       5.55344000       0.26310207      -1.97916125      -1.20706959
Zn       0.05818000       4.62268000       3.08858000       0.36888020      -1.29480360       0.32931679
Zn       2.57350000       4.20186000       1.32013000       1.04792368       0.53161358      -0.11766618
Zn       2.82378000       1.41821000       7.30807000       1.31113152      -0.90420295      -0.16317607
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.11658592 magmom=8.0001067 free_energy=-157.12339383 stress="0.0016718251815848741 -0.001835244205805353 -0.001336975488339369 -0.001835244205805353 -0.030129209822008656 -0.0032214076544338005 -0.001336975488339369 -0.0032214076544338005 -0.06377711673821473" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14491000       0.12237000       0.02223000      -1.44239696      -0.11505508      -1.64617218
Cr       5.84382000       3.11482000       0.02570000       0.13965727      -0.80332042       3.04130207
Cr       3.17224000       2.81849000       4.29780000       0.44655328       0.09070319      -1.08366718
Cr       3.13666000       5.76183000       4.31447000       1.68149907       1.82829484      -2.39421238
O        0.12371000       0.20199000       1.85580000       0.13250051      -0.55135444       1.28393272
O        5.78132000       0.03833000       6.69808000       0.72389744       0.35743675      -1.47204365
O        0.27160000       3.07217000       1.84630000      -0.09215230      -0.96751911      -0.29616705
O        5.78071000       3.19159000       6.79954000       0.66995080       0.08394309      -4.28380964
O        2.96548000       2.94161000       6.12605000      -1.15212266      -0.87458469      -0.27415404
O        3.01367000       2.65217000       2.41659000       1.05323859       1.49259094      -0.77417686
O        3.09489000       5.88449000       6.12900000      -1.24795037      -0.16601714       0.16323803
O        2.96671000       5.75930000       2.37511000       0.71068036       1.19600269       0.42226681
O        1.83033000       4.43262000       4.13642000      -1.26557331      -1.48647594      -0.14969798
O        4.53723000       1.43058000       4.19831000      -0.70982127      -0.05170727       0.29871003
O        4.43126000       4.32359000       4.11088000      -0.65654442      -0.00699862       1.21749232
O        1.74279000       1.40324000       4.25080000       0.37938367      -0.13236226       0.99617614
O        4.55715000       1.55558000       8.35695000       0.97631013       0.43023872       1.64636763
O        1.33077000       4.64015000       8.40517000       0.33087216      -1.09145717       0.00558116
O        1.42606000       1.56029000       0.11782000      -0.14897685       0.30129413      -1.13474941
O        4.49793000       4.52407000       0.23586000       0.15252672      -0.17676558      -0.72292246
Zn       4.42661000       1.26692000       1.92394000      -0.83444245       0.82416316       0.61374792
Zn       1.11505000       4.63367000       5.82717000      -1.08450341       0.12015146       2.17022848
Zn       1.66288000       1.35977000       2.19492000      -1.40214189       0.23742067      -0.27408653
Zn       3.90543000       4.35384000       6.79285000       2.09452498       0.58063342       1.65851759
Zn       0.20864000       1.72540000       5.46843000      -0.66129843      -0.87006803       0.09037431
Zn       0.06964000       4.54045000       2.99300000       0.18973469       0.02041026       0.21372029
Zn       2.60819000       4.27382000       1.28491000       1.14627022      -0.79989245       0.04314957
Zn       2.90559000       1.40467000       7.32778000      -0.12967557       0.53029488       0.64105433
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.75428443 magmom=8.0000385 free_energy=-157.77179863 stress="-0.0165047212565093 0.0024326986546925403 -0.0035403480779589215 0.0024326986546925403 -0.04863917752156979 0.0020790590854688376 -0.0035403480779589215 0.0020790590854688376 -0.04223386280359834" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05503000       0.06400000       0.00264000       0.82127938       1.76702135      -0.39198551
Cr       0.03194000       3.07579000       8.49202000       0.99158851      -0.31276763      -1.85268197
Cr       3.10050000       2.79776000       4.22183000      -0.03586613       2.07425463       2.05121388
Cr       3.11541000       5.75338000       4.30923000       0.43471651       0.26233831      -0.85984272
O        0.19543000       0.16446000       1.98066000      -0.78053826      -0.08712012      -0.67637467
O        0.01222000       0.05192000       6.59292000      -1.22431162       1.23883858       0.00570530
O        0.12238000       2.89889000       1.77381000      -0.23603893       0.20674582       1.93889505
O        5.83858000       3.13338000       6.50512000      -0.80593998       0.24399163       0.93795140
O        2.79845000       2.96579000       6.12455000       0.63746232       0.37028041      -0.30126735
O        2.92888000       2.83283000       2.36506000       0.10222885      -0.59777547      -0.66083062
O        3.02321000       0.00355000       6.13384000      -0.60868466      -0.28760584       0.57767402
O        3.13138000       5.87455000       2.46146000      -0.45105762      -0.12671138      -1.70591659
O        1.70134000       4.32260000       4.16499000      -0.13850868       0.50423979      -0.10590417
O        4.42491000       1.59687000       4.15317000       0.89020535      -1.55980012       0.65425338
O        4.24934000       4.32491000       4.15953000       1.50727254       0.56384338       0.05676840
O        1.87361000       1.40284000       4.31077000      -1.57890307      -1.27565914      -0.15485693
O        4.58645000       1.71237000       0.04289000      -1.00581486      -1.62000943      -1.08111904
O        1.34856000       4.49982000       8.35534000       0.97220082       0.44042974       0.61583044
O        1.29736000       1.72187000       8.43243000       1.03633236      -1.80369956      -0.14945567
O        4.66723000       4.52766000       0.16689000      -1.51051278       0.12625594       0.09817632
Zn       4.38468000       1.38934000       1.91936000       0.66934937       0.29397488       1.12431567
Zn       1.11328000       4.63894000       5.99829000       1.00708669      -1.53044944       0.02861735
Zn       1.64546000       1.32767000       2.26693000      -0.75897379       0.90333737      -0.68287834
Zn       3.89540000       4.43489000       6.88555000       0.86707660      -1.37148158      -0.42725542
Zn       0.23350000       1.60558000       5.37809000      -0.54050933      -0.01279904       0.09824747
Zn       0.08812000       4.44787000       2.91327000      -0.26398589      -0.55822329       1.09422192
Zn       2.70828000       4.31324000       1.25586000       0.33269160       0.87525596      -0.46975130
Zn       2.98952000       1.42036000       7.37931000      -0.32984529       1.27329426       0.23824970
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.11036125 magmom=8.0000603 free_energy=-158.12151493 stress="-0.011645567603329243 -0.008331354213204608 -0.007766495895931127 -0.008331354213204608 -0.024940786615677474 -0.002326826937556072 -0.007766495895931127 -0.002326826937556072 -0.024564179784591203" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00658000       0.09582000       8.42008000       0.92004849       0.47377086       1.04823238
Cr       0.14973000       3.00265000       8.40035000      -1.39755384      -0.10957123       0.08636518
Cr       3.04165000       2.87585000       4.26436000      -0.40922994      -0.45460907      -0.07838919
Cr       3.11473000       5.77394000       4.24689000      -0.37953427       0.32732883       0.33167527
O        0.12074000       0.08649000       1.91407000       0.17142042       0.19189385      -0.73071105
O        5.80805000       0.21481000       6.61543000      -0.46883211      -1.94420770      -0.13222852
O        5.84656000       2.76427000       1.88648000       1.22549741       0.34261977      -0.67510344
O        5.75431000       3.12219000       6.38911000      -0.35538713       0.42682656       1.47741670
O        2.75200000       3.01917000       6.03945000       0.64644322       0.01357379       1.66104849
O        2.93883000       2.87905000       2.27116000      -0.62395215      -0.88670429       0.87729358
O        2.84119000       5.87846000       6.17657000       0.30177331      -0.64488189       0.11493831
O        3.20198000       0.05164000       2.31694000      -1.12299315      -0.34134371       0.21306200
O        1.59059000       4.31111000       4.15464000       0.90306711       0.59758907       0.12350633
O        4.37243000       1.52137000       4.22429000      -0.19153461      -0.45604984       0.20643745
O        4.23144000       4.34019000       4.23653000       1.17411560       0.64191477      -0.51147189
O        1.80178000       1.28684000       4.33606000       0.16601838       0.55324368      -1.38843616
O        4.56875000       1.60479000       0.01189000       0.50623729      -0.45859350      -0.47924079
O        1.43968000       4.43740000       8.41516000      -0.53532817       0.79078478      -0.63198366
O        1.27621000       1.55396000       8.24402000       0.78583925      -0.43153097       1.11902212
O        4.65061000       4.56689000       0.14383000       0.09637547      -0.61707283       0.69960819
Zn       4.37345000       1.53033000       1.98087000       0.71347854      -0.27251085       0.65859484
Zn       1.14667000       4.58023000       6.18028000       0.58245041      -0.08767726      -0.59541400
Zn       1.57754000       1.33573000       2.29999000      -0.76848599       0.58082586      -0.51694125
Zn       3.93933000       4.45254000       6.94934000      -0.33643347      -0.70217299      -2.34620988
Zn       0.22032000       1.49347000       5.29283000      -1.15230542       1.25810384      -0.01131505
Zn       0.09108000       4.33252000       2.89060000      -0.21251596       0.51524334       0.87209427
Zn       2.83753000       4.40618000       1.20443000       0.49837031       0.58029486       0.02163152
Zn       3.05230000       1.49813000       7.43238000      -0.73704903       0.11291227      -1.41348175
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.44509368 magmom=7.9999584 free_energy=-157.45947487 stress="-0.0263810974403653 -0.0027357674760048528 -0.003111206345971417 -0.0027357674760048528 -0.03426581243120833 -0.011789761412551503 -0.003111206345971417 -0.011789761412551503 -0.043746637374475414" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02075000       0.14526000       8.40215000       0.70152528      -3.56535366       0.17088656
Cr       0.20848000       2.92859000       8.31719000      -1.25887035       0.74381184       2.60926316
Cr       2.98925000       2.97237000       4.32209000       0.51170754      -1.00072536      -0.95219719
Cr       3.09289000       5.80827000       4.20539000      -0.69542627      -0.37177934       0.79938003
O        0.06224000       0.03528000       1.69025000       0.36771251       0.05767412       2.42929963
O        5.61895000       0.01693000       6.62595000       0.61628887      -0.52337254      -1.42410532
O        0.07216000       2.72880000       1.82354000       0.41455544       0.11159766      -0.50294346
O        5.60720000       3.16190000       6.61367000       0.61326995      -0.76681914      -2.00834314
O        2.83828000       3.04146000       6.16145000      -0.76368090      -0.53841460       0.74039115
O        2.85751000       2.75720000       2.40981000       0.42999678       1.78517221      -1.11644572
O        2.73906000       5.74725000       6.20193000       0.80560200       1.10659118      -0.28373683
O        3.05693000       0.08268000       2.26124000       0.15461414       0.65420667       0.61431646
O        1.67215000       4.42410000       4.16357000      -0.71807308      -0.27197479       0.09217419
O        4.25700000       1.35769000       4.34455000       1.27602839       1.22300326      -0.20952732
O        4.32482000       4.35396000       4.20034000      -0.10311721      -0.04781759      -0.57014781
O        1.74302000       1.31550000       4.16841000      -0.77023388       0.86120311       1.98127101
O        4.66673000       1.43197000       8.37035000      -1.15449591       2.15115403       1.18730323
O        1.36416000       4.46398000       8.40557000       0.71727329      -0.26623766       0.26644422
O        1.35189000       1.39032000       8.26682000       0.80010201       1.44675438       0.19889043
O        4.66413000       4.46901000       0.21862000      -0.01975312      -0.62701857      -0.72686025
Zn       4.39824000       1.64025000       2.08236000      -0.11385627      -1.21339604      -0.03971580
Zn       1.21004000       4.51105000       6.31879000       0.05115444       0.08974615      -1.07229556
Zn       1.46963000       1.37238000       2.29232000      -0.50362156      -0.32559272      -1.62466490
Zn       3.98073000       4.43597000       6.89941000       0.61080798       0.50433248      -0.80689168
Zn       0.15017000       1.43991000       5.21922000      -0.93925495      -0.10322381       0.88825664
Zn       0.08306000       4.25051000       2.91566000       0.10356220       1.36898768       0.62654441
Zn       2.97990000       4.52506000       1.14806000      -0.69959123      -1.38418068       0.04015625
Zn       3.06960000       1.58011000       7.40840000      -0.43422610      -1.09832827      -1.30670237
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.97607239 magmom=7.999961 free_energy=-157.99377844 stress="-0.01642867622600626 0.0033803065215717324 -0.0011098293265021785 0.0033803065215717324 -0.021945226783077025 0.0029837871417777717 -0.0011098293265021785 0.0029837871417777717 -0.02138587696585617" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06918000       0.03905000       8.41245000      -0.26908820      -0.98421831       0.20898990
Cr       0.18266000       2.89864000       8.35314000      -0.61209539       0.22112565      -0.40489872
Cr       2.96890000       3.02967000       4.32029000       0.39153887      -1.32614160      -0.45773161
Cr       3.03919000       5.83010000       4.22009000      -0.63078833       1.40154976       0.58881856
O        0.05579000       5.89424000       1.82778000      -0.50851013       0.30168391       0.82350292
O        5.57806000       5.63713000       6.44229000       1.11377579       1.51533873       0.52445370
O        0.24040000       2.78699000       1.68770000      -1.39426762       0.73473250       2.25629056
O        5.65766000       3.00611000       6.57582000       0.69029461      -0.69523577      -0.69763460
O        2.79707000       3.03083000       6.25347000      -0.20628982       1.48681338      -1.47266331
O        2.86493000       2.98406000       2.42126000       0.62136006      -0.63151896      -0.60672563
O        2.79142000       5.82411000       6.12443000       0.24333970       0.09635812       0.55416045
O        2.93353000       0.18674000       2.37292000       0.33672732      -0.45642181      -0.97856134
O        1.70820000       4.46015000       4.19356000      -1.01055559      -0.04820881       0.16347637
O        4.21932000       1.39582000       4.39794000       0.02533432       0.80551714      -1.11704377
O        4.34680000       4.35333000       4.09054000      -0.70569753      -0.07270952       0.62903638
O        1.63729000       1.51733000       4.30785000       0.83607413       0.05679411      -0.73237809
O        4.67270000       1.54135000       8.48852000      -0.79562627      -0.80126803       0.08798759
O        1.35551000       4.41820000       8.44592000       1.33204306       0.26045960       0.00278834
O        1.42594000       1.46695000       8.36296000      -0.21280793      -0.48882086      -0.18138940
O        4.72268000       4.27359000       0.16496000      -0.90090562       1.24031228      -0.37264055
Zn       4.42044000       1.68343000       2.17310000      -0.32989074      -0.60405526      -0.63454913
Zn       1.27704000       4.45010000       6.39390000       0.05156519       0.01415092      -1.11691032
Zn       1.35216000       1.39099000       2.21905000       1.80618168      -0.44482252       0.39645091
Zn       4.05030000       4.44048000       6.79209000       0.54840842       0.02057170      -0.68554197
Zn       0.03369000       1.39232000       5.20798000      -0.42540251      -0.20072578       1.77873190
Zn       0.07486000       4.24280000       2.96517000       0.39014563       0.95099705       0.04938371
Zn       3.08434000       4.57187000       1.11168000      -0.91946167      -0.46325001       0.80242221
Zn       3.06226000       1.58466000       7.31746000       0.53459860      -1.88900758       0.59217494
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.03306052 magmom=8.0024131 free_energy=-158.04728457 stress="-0.014844761782957606 0.0066829327746984945 -0.0054135614559580525 0.0066829327746984945 -0.036116178296938986 -0.0074277027922538515 -0.0054135614559580525 -0.0074277027922538515 -0.02513412633614183" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11321000       5.78192000       8.44573000      -0.76714199       2.19194944       1.51089521
Cr       0.10983000       2.86240000       8.38396000      -0.10788940      -0.88483270       0.01049930
Cr       2.94490000       3.03453000       4.25076000      -1.67625645       0.47126774      -1.41428491
Cr       2.96031000       5.87851000       4.26879000      -0.19681221       1.01201748      -1.30574717
O        5.82778000       0.00189000       2.03811000      -0.21927428       0.79409053      -1.05446754
O        5.77095000       5.64909000       6.44407000      -0.17480893       0.27898541       0.29538555
O        0.13873000       2.95032000       1.84734000      -0.23581543      -1.96095437      -0.77141920
O        0.01071000       2.72875000       6.50356000      -0.34818583       2.01523583       1.74348802
O        2.77372000       3.22421000       6.10647000       1.86994522      -1.52539552       1.46752601
O        3.01846000       3.13742000       2.34960000      -0.33370793      -1.20419909       0.33486181
O        2.91159000       0.07239000       6.08232000      -0.25320471      -0.91614963       0.50533012
O        2.90808000       0.22666000       2.39200000      -0.05266500      -0.07640913      -0.42895328
O        1.60310000       4.45837000       4.25883000      -0.13425472       0.71896016       0.03060708
O        4.15310000       1.62100000       4.24126000       1.81129983      -1.50745580       0.39879912
O        4.18865000       4.45295000       4.11256000       0.61123105       0.82387081       0.74678164
O        1.67780000       1.70726000       4.35955000      -0.91623861      -1.73368263      -0.84193095
O        4.57046000       1.51729000       0.13621000       0.06111836      -0.57379829      -1.07144343
O        1.48353000       4.42382000       0.01605000      -0.07392376      -0.49595636      -0.75484004
O        1.35508000       1.45263000       8.42164000       0.59316715      -0.34855885       0.12664557
O        4.70434000       4.31482000       0.00727000      -0.49207880       0.17160660       0.05833686
Zn       4.42415000       1.69156000       2.23881000      -0.00685949      -0.76450897      -1.19376282
Zn       1.34321000       4.39102000       6.40577000      -0.72068734       0.35316140      -0.74089141
Zn       1.31581000       1.39144000       2.15627000       1.11438419       0.32482023       0.10760022
Zn       4.15781000       4.45153000       6.62944000       0.87026596       0.12075835      -0.71562933
Zn       5.77658000       1.32364000       5.28428000       0.50461891      -0.38231643      -0.33852467
Zn       0.08098000       4.29456000       3.03418000      -0.02345555       1.57900622       1.51773787
Zn       3.14339000       4.59142000       1.12458000      -0.63301939       0.21996446       0.33925727
Zn       3.07775000       1.50048000       7.23712000      -0.06975082       1.29852311       1.43814307
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.31686359 magmom=7.9999576 free_energy=-158.31963355 stress="-0.016589831717010162 0.0015321041875984414 -0.0044443607886654295 0.0015321041875984414 -0.028233271677259517 0.0014035895923116943 -0.0044443607886654295 0.0014035895923116943 -0.05365676699056724" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13087000       5.73007000       0.07307000      -0.59066893       1.94265876       0.08238729
Cr       0.02621000       2.76984000       8.41949000      -0.37413152       0.33684614       2.23873955
Cr       2.85791000       3.06402000       4.10465000       0.43100244      -0.00413509       3.00573191
Cr       2.85960000       0.06525000       4.25089000       0.47587627       1.99086012      -0.00602679
O        5.68315000       0.09682000       1.95272000       0.78983278      -1.53405765      -0.05827819
O        0.06902000       5.77420000       6.60435000      -0.79990685      -0.56511786      -0.17335372
O        5.87669000       2.84876000       1.91098000       1.13923568       1.27060085      -0.05724900
O        0.17553000       2.77827000       6.70789000      -0.53394033       0.21372260      -2.58407345
O        3.03441000       3.10859000       6.13401000      -0.90053212      -0.45489520      -0.28241335
O        3.05910000       3.06610000       2.36018000      -0.70713043       0.44587040      -1.59361543
O        2.99101000       0.04369000       6.06269000      -0.74588717      -0.42759555       0.71199949
O        2.88502000       0.20896000       2.37386000      -0.16344839      -0.20899107      -0.68125994
O        1.54511000       4.57916000       4.31808000      -0.09436128      -0.77492803      -0.18722043
O        4.26326000       1.64636000       4.19588000      -0.59271378      -0.48706634       0.40347103
O        4.11807000       4.64361000       4.28558000       1.55188097      -1.62749586      -0.96204265
O        1.62528000       1.63633000       4.23512000      -0.66676937      -0.23754660       0.17286899
O        4.55436000       1.37845000       0.05045000       0.36311642       0.48270830      -0.47902006
O        1.48566000       4.42289000       8.48461000      -0.37656804      -0.65542961       0.54716921
O        1.29821000       1.30909000       8.48211000       1.23500069       0.53509693       0.21136419
O        4.64258000       4.45840000       8.38440000      -0.35022414      -1.53063238       0.81987782
Zn       4.42355000       1.65332000       2.23720000      -0.47946421      -1.29416387      -0.94795078
Zn       1.38427000       4.34205000       6.37839000       1.11472183      -0.03281779      -0.23681825
Zn       1.34671000       1.40655000       2.10739000       0.51356456       0.28685222       0.10694662
Zn       4.31092000       4.46980000       6.42709000       0.91245675       0.43120518      -0.08810416
Zn       5.67132000       1.25170000       5.36398000       1.00209447       0.89578258       0.20511133
Zn       0.07743000       4.41542000       3.15000000      -1.20973348       0.14068759      -0.79747161
Zn       3.16762000       4.61860000       1.16848000      -0.47727098      -0.00603952      -0.38720935
Zn       3.08809000       1.47803000       7.22555000      -0.46603184       0.86802076       1.01643972
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.43825678 magmom=8.0000096 free_energy=-158.45437401 stress="-0.005026263387852327 0.0002547413654034016 0.0026813753703726494 0.0002547413654034016 -0.01583941378281283 0.0006964417627332789 0.0026813753703726494 0.0006964417627332789 -0.039624604201439616" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11747000       5.75338000       0.16062000       0.13278319      -1.71895615      -3.26569534
Cr       5.83311000       2.70085000       0.02828000       1.06520681       2.84856736      -1.10609124
Cr       2.80565000       3.10050000       4.10363000       1.63777429      -0.21720791       1.64377527
Cr       2.79874000       0.21946000       4.23474000       0.96011757      -1.68585809       0.94871090
O        5.69468000       5.87180000       1.87486000      -0.01524150       0.94648868       1.94905759
O        0.10635000       5.78957000       6.73267000      -0.46323504      -0.27070284      -1.05512164
O        0.02369000       2.91635000       1.90519000      -0.14047025      -0.26640135       0.29828535
O        0.16060000       2.90117000       6.64746000      -0.62518709      -0.40118150      -0.16264660
O        3.12935000       2.93803000       6.08598000      -0.87132060       1.58291006      -0.44227297
O        2.92366000       3.01788000       2.23625000      -0.02637608      -0.62764466       0.14638330
O        2.92209000       5.84001000       6.08692000      -0.20423831       0.27593364       0.30677093
O        2.85714000       0.16673000       2.31776000       0.56950353       0.37538217       0.37905922
O        1.56943000       4.58554000       4.31432000      -0.24835021      -0.38494286      -0.46769249
O        4.21628000       1.55794000       4.21877000      -0.31994407       0.27378956      -0.61395552
O        4.28270000       4.58785000       4.26242000      -1.07960637      -0.15402371      -0.59687166
O        1.48270000       1.52169000       4.15857000      -0.22123459       0.59966103       0.53431519
O        4.65074000       1.34691000       8.37837000      -0.55650581      -0.33838434       0.78073849
O        1.35479000       4.37172000       0.07034000       0.10138238      -0.09281006       0.23991047
O        1.37416000       1.29571000       0.07036000       0.55857610       0.66703580      -0.29343967
O        4.59912000       4.35415000       8.43960000       0.09313908      -0.46004476      -0.14471632
Zn       4.40521000       1.56170000       2.18489000      -0.28476422       0.14631691       0.08616701
Zn       1.46918000       4.30061000       6.34742000       0.94418677       0.27445678       0.53208867
Zn       1.40360000       1.44184000       2.07314000       0.18921582       0.90285757       0.15275301
Zn       4.49111000       4.49858000       6.24171000       0.00403402      -0.87102873       1.00858558
Zn       5.63407000       1.22964000       5.44752000       0.84163479       1.16612224       0.12844965
Zn       0.01275000       4.53419000       3.22564000      -0.40101890      -0.95467425      -0.44699122
Zn       3.16366000       4.63807000       1.18735000      -0.51476986      -1.04381431      -0.98810113
Zn       3.06925000       1.50051000       7.27437000      -1.12529145      -0.57184631       0.44854515
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.81672371 magmom=8.0000842 free_energy=-157.82145872 stress="-0.027674560366422244 0.003901903890520183 0.0033181271409050386 0.003901903890520183 -0.031943104309214994 0.002890064478464271 0.0033181271409050386 0.002890064478464271 -0.029310048361929013" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10009000       5.70117000       0.09474000      -0.72675444       0.93772971      -0.17187310
Cr       5.82592000       2.78517000       0.07225000       1.60131890       0.15496411      -0.88273237
Cr       2.84469000       3.11601000       4.18514000      -0.77716593      -1.57593887      -2.50224077
Cr       2.79362000       0.27043000       4.27346000      -1.80158261      -3.01902561       0.19227908
O        5.76350000       5.90817000       1.95329000       0.38720885       1.20700422      -0.64953403
O        0.07740000       5.72650000       6.69343000       0.39379671       0.03719627      -0.55970919
O        0.01583000       2.94532000       1.90858000      -0.93963118      -0.73689026       0.67990884
O        0.00581000       2.93570000       6.58535000       0.64006619       0.20197657       0.02929610
O        3.02508000       3.04169000       5.95671000       0.77656040      -0.88538627       2.76907545
O        2.80247000       2.90808000       2.25744000       1.29537669       0.84799160       0.45215732
O        2.82424000       5.82526000       6.15097000       0.96338177       0.34077464      -0.20991771
O        2.90191000       0.16899000       2.34888000      -0.16880232      -0.59003130      -0.19400961
O        1.64498000       4.48773000       4.18980000      -1.32998904       0.93247471       0.01524946
O        4.06997000       1.53461000       4.15341000       2.14185902       1.22973056       1.11513584
O        4.17811000       4.42740000       4.13098000       0.23467128       1.42340358       0.74735627
O        1.36109000       1.54027000       4.21345000       0.87234181      -0.14386134       0.38855879
O        4.68404000       1.30789000       8.37652000      -0.76705726      -0.04179376       0.49204433
O        1.22302000       4.34200000       0.19397000       2.00514066      -0.58402853      -0.64827883
O        1.45744000       1.39447000       0.04792000      -1.01634305      -0.27757014      -0.35131655
O        4.62010000       4.17828000       0.00277000      -1.21586955       1.62465403      -0.14773495
Zn       4.37314000       1.47659000       2.12486000       0.43356310       0.81527180      -0.25589490
Zn       1.59953000       4.27071000       6.34873000      -1.21203950       0.38719054       0.73846860
Zn       1.46662000       1.52032000       2.05590000      -0.76712922      -0.14787117       0.25760255
Zn       4.65966000       4.48382000       6.10467000      -1.45548911      -1.06488292       0.29345499
Zn       5.65481000       1.27917000       5.54008000       0.40602160       1.36607144      -0.87639617
Zn       5.81540000       4.58964000       3.26539000       0.84188531      -1.35999051      -0.66794629
Zn       3.12828000       4.60414000       1.16103000      -0.65495942      -1.10710966       0.18247710
Zn       2.99503000       1.49796000       7.33822000      -0.16037965       0.02794655      -0.23548023
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.06822665 magmom=8.0001705 free_energy=-158.08662181 stress="-0.019738091568337533 0.0006812647468635439 -0.001003941537479711 0.0006812647468635439 -0.02361073822879241 0.0013576813890305395 -0.001003941537479711 0.0013576813890305395 -0.022986265060846407" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03436000       5.68781000       8.49239000      -0.34332076       2.42041907       0.68917459
Cr       0.01661000       2.92531000       0.07077000      -1.19838155      -1.97582543      -0.32305100
Cr       2.86521000       3.02093000       4.17383000      -0.56028390      -0.28246030       2.55153929
Cr       2.71214000       0.17302000       4.33565000       0.91295903      -0.19888530      -0.76320672
O        0.05231000       0.24816000       1.89282000       0.06963719      -2.25507152       0.90552067
O        0.15936000       5.66342000       6.54957000       0.49829465       0.42489485      -0.04210454
O        5.71347000       2.82282000       1.96944000       0.70534365       1.39435057       0.08215906
O        5.83600000       2.98554000       6.59767000       1.25907001       0.09704760       0.89813128
O        3.01547000       3.00423000       6.20428000       0.64954923       0.18612479      -0.96243618
O        2.92822000       2.92502000       2.42041000      -0.23577588      -0.38358529      -2.47372081
O        2.92457000       0.00710000       6.12169000       0.28113283      -0.80433691       0.34012147
O        2.91420000       0.09759000       2.40259000       0.01991023       0.65671565      -0.47745269
O        1.56930000       4.53659000       4.06754000      -0.10694702      -0.74782767       1.51243206
O        4.21750000       1.60350000       4.30978000      -0.94352343      -0.42452194      -0.22784378
O        4.00971000       4.50655000       4.13712000       1.97803252       0.82998385       0.37591123
O        1.45113000       1.52534000       4.37336000       0.64806307       0.15338935      -0.61800022
O        4.60176000       1.30273000       8.48009000      -0.69447900       0.54616179      -0.58984402
O        1.37835000       4.24752000       0.16748000      -0.02525877       0.57792379      -0.72575392
O        1.28801000       1.45586000       8.43821000       0.00983068      -0.08003038       0.32361883
O        4.52607000       4.27975000       0.01195000       1.18457915       0.22935320      -0.29613982
Zn       4.35177000       1.42040000       2.03853000      -0.09862148      -0.06184724       0.46376886
Zn       1.69019000       4.26656000       6.40116000      -1.19184896       1.06410937       0.74271329
Zn       1.50069000       1.60828000       2.05104000      -0.52488619      -0.55170411       0.05492399
Zn       4.76673000       4.40198000       5.96992000      -2.21127763      -0.20972192       0.19772243
Zn       5.70835000       1.41803000       5.60426000       0.05973536      -0.48528457      -0.78692766
Zn       5.76939000       4.57764000       3.25349000      -0.50222015      -0.08379393      -1.71900421
Zn       3.04250000       4.50030000       1.13833000      -0.49898412      -0.01805221       0.76602077
Zn       2.89414000       1.49364000       7.39971000       0.85967125      -0.01752515       0.10172772
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.03421552 magmom=7.9998068 free_energy=-157.04846684 stress="-0.02709305704905715 -0.006320527174428235 -0.0030285717361030664 -0.006320527174428235 -0.04146118324759417 0.010111794835647125 -0.0030285717361030664 0.010111794835647125 -0.03237441693794063" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81280000       5.80081000       8.43875000       1.50439243       1.78492036      -0.02314735
Cr       0.04068000       2.99535000       0.06000000      -2.01141473      -1.03132886       1.37330504
Cr       2.87657000       2.87245000       4.26056000       1.89604809       3.28585526       0.58019474
Cr       2.67096000       0.03360000       4.36086000       2.31087233       0.44495766      -1.16049352
O        0.22313000       0.07073000       1.85143000      -0.91741853       0.34311085      -0.09832350
O        0.31659000       5.71855000       6.50318000      -1.19327143       0.59448903       0.42609774
O        5.68049000       2.92702000       1.99826000       1.02572042      -0.28101614      -0.47318997
O        0.12554000       3.05821000       6.74851000      -0.56060457       0.07581019      -2.26842554
O        3.13177000       2.99927000       6.31121000      -0.31114169       0.81264365      -0.96676197
O        3.03914000       2.92006000       2.31834000      -1.04395492      -0.87264051       0.30106168
O        3.10891000       0.00668000       6.07433000      -0.30558457      -0.43822102       1.47542795
O        2.89653000       0.11719000       2.41917000      -0.03425517       0.01318880      -0.19579011
O        1.50925000       4.54436000       4.21921000      -0.44827310      -1.31220314       0.34703913
O        4.21852000       1.58862000       4.41961000       0.55152854      -0.59407907      -0.92657616
O        4.14010000       4.69550000       4.19354000      -0.23071584      -1.61737680      -1.08668986
O        1.67203000       1.55068000       4.45472000      -3.25602971      -0.61497481      -0.29163383
O        4.49355000       1.36444000       8.46753000       0.08642697       0.33455604      -0.12203987
O        1.44372000       4.27125000       8.47292000      -0.36252001       1.09473295       0.74808565
O        1.07076000       1.44912000       8.40312000       2.69157396      -0.04069301       0.46876979
O        4.62092000       4.55068000       8.47581000      -1.35026503      -1.95697004       0.59182462
Zn       4.33222000       1.36614000       1.97455000       0.75679958       0.15235431       0.83071525
Zn       1.72813000       4.30876000       6.49250000       0.47399246       0.58554605      -0.22102192
Zn       1.50257000       1.67403000       2.04977000      -0.55655076      -0.71802520       0.09946586
Zn       4.77317000       4.29204000       5.85422000       0.14546264       0.30950972       2.28933734
Zn       5.77145000       1.55361000       5.63274000      -0.00243053      -1.19333697      -0.69133340
Zn       5.70749000       4.55113000       3.14071000       0.66137538      -0.04267112      -0.89574697
Zn       2.93266000       4.38946000       1.16314000       0.32663308       1.23404412       0.22213382
Zn       2.82113000       1.48315000       7.46201000       0.15360471      -0.35218232      -0.33228467
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.55690334 magmom=7.9999542 free_energy=-157.56432992 stress="-0.017204585519564213 0.0005878592333532571 0.0010074901849422867 0.0005878592333532571 -0.027856178988378357 -0.0005603774504908816 0.0010074901849422867 -0.0005603774504908816 -0.04400917381055821" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77931000       0.06546000       8.39643000       0.69959320      -1.96398132      -0.30716583
Cr       5.85106000       3.03023000       0.09440000      -0.52725531       0.97940304      -2.25793672
Cr       2.96394000       2.84631000       4.39051000      -0.97182174       0.50265857      -2.33212282
Cr       2.75225000       5.81121000       4.32998000      -0.20874452       1.77250151      -0.07175210
O        0.18843000       5.85362000       1.74401000      -0.60017227       2.37006254       0.88261672
O        0.22397000       5.88745000       6.60592000      -0.62251120      -0.32179181      -0.47321514
O        0.00479000       2.97971000       1.90008000      -0.58706283      -1.14868275       1.10381248
O        0.20608000       3.12140000       6.62500000      -0.19580917       0.13364308       0.87004504
O        3.18146000       3.11787000       6.15580000      -0.42600520      -1.49106123       1.64859254
O        2.97206000       2.80315000       2.33130000       0.39518707       0.80988150       0.44822678
O        3.18153000       5.85104000       6.18331000      -0.35048977       0.16943351      -0.20823607
O        2.84281000       0.13895000       2.43331000      -0.13513404      -0.71555492      -0.23747230
O        1.52515000       4.39065000       4.42482000       0.32741087       0.14967614      -1.16562399
O        4.21920000       1.53217000       4.30680000       0.50384724      -0.56329335      -0.01202663
O        4.17686000       4.55769000       4.07340000      -0.05037237      -1.16507077       0.51070196
O        1.54485000       1.57157000       4.44825000       0.49026030      -0.90458939      -0.56616503
O        4.49205000       1.47924000       8.40899000       0.12580311       0.61268008       0.56481601
O        1.32930000       4.45096000       8.46621000       0.27831387      -0.02060718       0.77956283
O        1.22746000       1.49755000       8.48168000      -0.30170067       0.67491463       0.63966570
O        4.57976000       4.52514000       0.04603000      -0.49618407      -0.59697563       0.09664879
Zn       4.35213000       1.31990000       1.96207000       0.36061097       0.36447746       0.68866253
Zn       1.77964000       4.38490000       6.56561000      -0.25690771       0.96590052      -0.00890259
Zn       1.46931000       1.69397000       2.05459000      -0.33673036      -1.87703858       0.79728186
Zn       4.77630000       4.21589000       5.85966000       0.41181328       2.09447113       1.26622095
Zn       5.82553000       1.61273000       5.62169000      -0.13442335      -1.46730480      -1.44192718
Zn       5.67654000       4.52286000       2.98380000       1.06585733      -0.11457962       0.45877206
Zn       2.84687000       4.34886000       1.20845000       0.28258050       0.93762758       0.02755864
Zn       2.77051000       1.45264000       7.49088000       1.26004683      -0.18679991      -1.70063849
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.88139662 magmom=7.9996419 free_energy=-157.88348584 stress="-0.011282452100052515 0.010916930245347393 0.0003890965652018582 0.010916930245347393 -0.028478821727667542 -0.0009621004700657283 0.0003890965652018582 -0.0009621004700657283 -0.04009233014393016" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78621000       0.15902000       8.37169000       0.59057208      -0.12666390       2.28222110
Cr       5.75408000       3.12344000       0.03588000       1.27598594       0.14633924       0.31988065
Cr       2.97450000       2.82524000       4.38734000      -1.44643592      -1.31717026      -1.07948263
Cr       2.84384000       5.77373000       4.28471000      -0.06130071       0.65294120      -0.05972658
O        5.86831000       0.22127000       1.75986000       0.33005186      -1.86167024       1.54252380
O        5.86019000       0.06879000       6.64884000       0.24509103      -1.11238032      -2.01515542
O        0.06208000       2.87141000       1.88816000      -1.29655963       1.14023856       0.17647538
O        0.24747000       3.16356000       6.64427000       0.55414311      -0.51191778       0.25298167
O        3.15902000       2.95494000       6.23434000      -0.06400056       0.14994015      -0.01212579
O        2.98180000       2.81403000       2.46918000      -0.03995052      -0.33334704      -1.09477554
O        3.15326000       5.81443000       6.22631000       0.19579589       0.01683736      -0.39881018
O        2.75909000       0.00845000       2.44180000       0.38796211       0.35335864      -0.53772475
O        1.62692000       4.30497000       4.40496000      -0.41789353       0.72656456      -0.31385217
O        4.32750000       1.39321000       4.18637000      -0.34488400      -0.39122105       0.70442481
O        4.14258000       4.24562000       4.02687000       1.70937495       1.68797334       1.09240473
O        1.58005000       1.44664000       4.34321000       0.69732112      -0.06668495       0.25460397
O        4.58745000       1.65914000       8.42147000      -1.39159215      -1.22387002      -0.12244039
O        1.20271000       4.61071000       0.12888000       0.50605668      -0.12851462      -0.76180811
O        1.34132000       1.65672000       0.12752000      -0.61943457      -0.60262685      -1.61037506
O        4.46936000       4.38314000       0.13263000      -0.24475285       1.27098355      -0.35678002
Zn       4.38676000       1.30099000       2.00373000      -1.73665828       1.68980997       1.37096020
Zn       1.82533000       4.50546000       6.62847000      -0.56851031      -0.84887949       0.21667393
Zn       1.43315000       1.61531000       2.10398000       1.25145748      -1.26780360       1.25510592
Zn       4.78812000       4.24615000       5.94265000      -1.02269620       1.66966715       0.15758484
Zn       5.86171000       1.59915000       5.52957000      -0.12883353      -0.10229750      -1.35797260
Zn       5.70450000       4.48908000       2.84282000       0.47740789       0.34187145       0.45491422
Zn       2.77631000       4.35980000       1.26274000       0.26587188      -0.19430506       0.15196628
Zn       2.78228000       1.41258000       7.43074000       0.89641075       0.24282751      -0.51169226
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.61575629 magmom=7.9999699 free_energy=-157.62875832 stress="-0.01034594794656487 -0.0018787151247388867 -0.0010948429512871844 -0.0018787151247388867 -0.04959472414490996 -0.0009472739960730304 -0.0010948429512871844 -0.0009472739960730304 -0.026097653764989955" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81646000       0.23096000       8.44655000      -1.01250781      -0.03305685      -0.53906892
Cr       5.70738000       3.21919000       8.48319000       0.26436199      -1.22666843       1.03276659
Cr       2.91810000       2.74401000       4.31085000       1.55086233       2.54355344       1.28776260
Cr       2.93912000       5.78713000       4.24293000       1.37077141      -2.36359045       0.27465947
O        5.78795000       0.19006000       2.00415000       0.57431101       1.16126526      -1.30417919
O        5.71950000       5.87830000       6.48641000       1.95608217       1.28498224       1.55947373
O        5.76506000       2.89791000       1.86012000       0.83140377      -1.25145232      -0.20945410
O        0.35839000       3.12190000       6.73456000      -0.51443638      -0.03139737      -1.84408859
O        3.13362000       2.85568000       6.26117000       0.12462809       1.47733710      -1.77742282
O        2.98136000       2.78679000       2.41571000      -0.52283215      -0.30542435      -0.57600010
O        3.12802000       5.78407000       6.15535000      -0.04385736       0.13391284       0.15642349
O        2.76265000       5.86314000       2.38592000       0.79931796       1.02121484      -0.05595044
O        1.73653000       4.31414000       4.26834000      -0.62615973      -0.46045787       0.08335322
O        4.32480000       1.25520000       4.20987000      -0.50375595       0.78031315       0.20621779
O        4.31824000       4.21842000       4.20281000      -0.12807037       0.33862842      -0.96590599
O        1.74026000       1.28013000       4.29355000      -2.63669562       1.16780112       0.63609490
O        4.54767000       1.67658000       8.42235000      -0.68875167      -0.87741905       0.17674788
O        1.15131000       4.68957000       0.14551000       1.04471208      -0.56909116      -0.22754924
O        1.25998000       1.66243000       0.02556000       0.44680225      -0.69227644       0.29516316
O        4.40478000       4.47142000       0.13970000       0.09507748       0.80223447      -0.42435579
Zn       4.32536000       1.37122000       2.11405000      -0.26792586       0.79168546      -0.20385572
Zn       1.83475000       4.58613000       6.69873000      -1.19667939      -1.62581354      -0.12740010
Zn       1.44812000       1.47152000       2.20627000      -0.80244856       0.31939365      -0.81037616
Zn       4.75034000       4.35992000       6.03847000      -0.63376616      -0.80967193       0.52709783
Zn       0.00684000       1.56980000       5.36715000       0.27967421      -0.23264834       0.32734579
Zn       5.76099000       4.47769000       2.74345000      -0.18789638      -0.61550703       2.56229526
Zn       2.72248000       4.36096000       1.31986000       0.42827405      -0.82460690      -0.99877168
Zn       2.84180000       1.37193000       7.34580000      -0.00049540       0.09676006       0.93897715
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.59239008 magmom=7.999909 free_energy=-157.59592719 stress="-0.02724430496820292 -0.006010188624018149 -0.0006944515764088724 -0.006010188624018149 -0.0333104364007956 -0.0017577226277299077 -0.0006944515764088724 -0.0017577226277299077 -0.0578982628916913" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81066000       0.29388000       8.48538000       0.00606447      -2.10902266      -0.28753878
Cr       5.66598000       3.24865000       8.48336000       0.44744351      -1.37424998      -1.01769817
Cr       2.91861000       2.77069000       4.30420000       0.45910017       0.76647376      -2.02087029
Cr       3.06102000       5.70277000       4.22346000      -1.50627694       0.10869265      -0.66120330
O        5.86855000       0.23962000       1.95494000      -1.52229456      -1.03712585       0.00764350
O        0.06678000       0.04404000       6.66909000      -0.30438238      -0.34501132      -1.31618260
O        5.75313000       2.78801000       1.74123000       0.39127778       1.01221726       1.30227378
O        0.30934000       3.06642000       6.60181000      -0.88526288       0.68749422       0.18323079
O        3.12277000       3.03236000       5.98365000      -0.06268761      -0.44831300       3.82482214
O        2.83619000       2.73557000       2.26669000      -0.53240087       0.25590699       0.71221158
O        3.09671000       5.78613000       6.08246000       0.12725337      -0.46221312       1.08695364
O        2.94136000       0.05418000       2.34302000      -0.00756486      -1.22283115      -0.19441588
O        1.82134000       4.26102000       4.11123000      -1.00318209       0.42233462      -0.24465910
O        4.23466000       1.29385000       4.28022000       0.51173157       0.98857686      -0.17085589
O        4.45133000       4.32152000       4.18101000      -0.33269140      -0.40379760      -0.49186511
O        1.61204000       1.29820000       4.36307000       1.61347721       0.18684065      -1.07878284
O        4.45652000       1.57292000       8.43138000      -0.61603060       1.28426887      -0.08261233
O        1.22772000       4.63665000       0.11693000      -0.20191177      -0.51262514       0.33274423
O        1.19602000       1.48701000       8.42392000       1.73579788       1.72873357       0.01471256
O        4.45556000       4.66111000       0.06191000       0.02802460      -0.77308532      -0.03379785
Zn       4.23697000       1.48782000       2.21732000       2.16804251      -0.40977751      -1.40422938
Zn       1.78351000       4.58093000       6.75392000      -0.85759649      -0.87157829      -0.79142121
Zn       1.43347000       1.34982000       2.27170000       0.04950108       1.01227036      -0.23448534
Zn       4.68335000       4.44519000       6.16392000       0.68297725      -0.05083114       0.20817444
Zn       0.03347000       1.53324000       5.23000000      -1.03154209       0.00234233       1.93822458
Zn       5.81165000       4.43539000       2.77260000       0.25601146      -0.17809784       0.94309616
Zn       2.69170000       4.32794000       1.33483000       0.65526127       0.75242353      -0.65551574
Zn       2.90500000       1.34399000       7.29747000      -0.26813958       0.98998427       0.13204642
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.05377621 magmom=7.9996979 free_energy=-157.06972991 stress="-0.030337019376634262 -0.0022448603439264468 -0.00036296590678599924 -0.0022448603439264468 -0.04171459997751579 -0.0069396714042976515 -0.00036296590678599924 -0.0069396714042976515 -0.04014663853844196" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77721000       0.29245000       8.48238000       1.05437212      -0.50094407      -0.68054046
Cr       5.65495000       3.19505000       8.44099000       1.50114452      -1.59192373       0.33382440
Cr       2.92544000       2.86342000       4.25664000       0.33325465       0.51908177       1.07447977
Cr       3.10460000       5.60652000       4.17198000      -1.38654969       3.76274641       0.45004600
O        5.73938000       0.19127000       1.80417000       0.79980416      -0.52008882       1.93413603
O        0.29291000       0.10764000       6.70390000      -1.24834583      -0.38967078      -1.97625356
O        5.81971000       2.85269000       1.78366000      -0.74126093      -0.55387227      -0.05687347
O        0.05568000       3.13518000       6.51005000       0.68027609      -0.42945876       0.22381808
O        3.08293000       3.11355000       6.17923000      -0.54840780      -0.52646929      -0.58104641
O        2.63906000       2.73483000       2.27903000       1.76370422      -0.09063509       0.21834839
O        3.09552000       5.73188000       6.13840000       0.15528959       0.06068540      -0.45928733
O        3.11964000       5.87085000       2.31761000      -0.81800317       0.52694045      -0.30090935
O        1.77205000       4.29360000       3.92337000      -0.74332227       0.17408656       0.95172783
O        4.22955000       1.49882000       4.30651000       0.60423414      -0.74858279      -0.43081128
O        4.42336000       4.37191000       4.04496000       0.02141208      -1.46623705       1.17820216
O        1.74881000       1.40505000       4.27684000      -1.31388264      -1.08794027       0.56831700
O        4.42655000       1.59435000       8.44089000       0.81184799       0.35828169       0.07012425
O        1.20941000       4.47579000       0.14564000      -0.10340545       0.74636814      -0.12715831
O        1.37508000       1.51543000       8.39274000      -0.97242026       0.64015033       0.93194601
O        4.57391000       4.67095000       8.46228000      -1.55696593      -0.68066767       0.25206308
Zn       4.25274000       1.59102000       2.25488000       1.01833951      -0.09105566      -1.32252725
Zn       1.68742000       4.51239000       6.76107000       0.20247775      -0.75281759      -0.88951740
Zn       1.41043000       1.27424000       2.30714000      -0.55061850      -0.11578610      -1.29479652
Zn       4.63649000       4.51720000       6.31071000      -0.33008440       0.24062639      -0.55301908
Zn       0.02003000       1.49955000       5.19097000       0.75632482       0.34315614       1.46237102
Zn       0.00231000       4.36467000       2.86534000       0.78611166       1.00211106       0.05281801
Zn       2.69742000       4.32643000       1.31238000       0.54717551       0.31624635      -0.81258130
Zn       2.94840000       1.37351000       7.25115000      -0.72250193       0.85566926      -0.21690033
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.02820868 magmom=8.0001852 free_energy=-157.04951107 stress="-0.0350267912297825 -0.004257201685163923 -0.006878428568316805 -0.004257201685163923 -0.0456401449132917 0.005998216286043063 -0.006878428568316805 0.005998216286043063 -0.02244295818774689" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82589000       0.28131000       8.43453000       0.70823527      -3.49892428       0.49393107
Cr       5.75144000       3.02751000       8.40427000       1.40113000       1.24508136       0.61980175
Cr       2.93580000       2.98870000       4.26081000      -0.17727080      -2.22127185       1.20996529
Cr       3.05219000       5.66333000       4.12466000      -0.13357577       3.93184269       0.94510567
O        5.70110000       0.00196000       1.89209000       0.67305164       1.52411252      -0.01354560
O        0.23969000       0.04467000       6.43243000      -0.19095644      -0.78808797       1.46126468
O        5.75126000       2.86551000       1.81868000       0.74155644       0.00553298       0.50650043
O        5.77218000       3.11251000       6.50919000       0.93885241      -0.58682931      -0.23164953
O        2.91500000       3.08570000       6.31989000       0.16147649       0.40846389      -1.97272855
O        2.75801000       2.74160000       2.36111000      -0.44988280       0.75260083      -0.61621516
O        3.10311000       5.71388000       6.06887000      -0.79852869       0.90045474       0.33766936
O        3.14094000       5.84276000       2.32828000      -0.41420079       1.00780684      -0.70066664
O        1.63566000       4.51622000       3.97895000       0.73324091      -1.09455606       1.77974539
O        4.29422000       1.55586000       4.24489000       0.12077413      -0.82902593       0.07891425
O        4.28735000       4.25571000       4.13447000       0.72898717       0.35700847       0.06968378
O        1.83112000       1.37427000       4.25278000      -1.53830972      -0.00586079       0.35521864
O        4.58188000       1.66212000       8.44835000      -2.10509045      -0.87278707      -0.63440415
O        1.10779000       4.42047000       0.16314000       1.23428346       1.02405634      -0.41495293
O        1.33451000       1.60573000       0.06144000       0.26463154      -0.26423842      -0.58313812
O        4.53983000       4.53172000       8.44605000      -1.22028781       0.31059036       0.42387688
Zn       4.34130000       1.70063000       2.22437000       0.21474596      -1.95326332      -0.25866835
Zn       1.58258000       4.39144000       6.70550000      -0.12974751       0.75939064      -0.86336586
Zn       1.36239000       1.19924000       2.27675000       0.02916003       0.82669785      -0.74399929
Zn       4.56886000       4.60924000       6.44765000      -0.21818309      -0.58087061      -0.65802821
Zn       0.02724000       1.48387000       5.24332000       0.57551263       0.70094869      -0.04391028
Zn       0.11729000       4.33591000       2.97191000      -1.38871542       0.19825353      -0.35448580
Zn       2.74012000       4.33951000       1.24159000       0.74147413      -0.42615982      -0.93908174
Zn       2.95370000       1.45350000       7.18424000      -0.50236291      -0.83096631       0.74716302
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.70379688 magmom=7.9998992 free_energy=-157.71828558 stress="-0.027926228032000008 -0.00579025385813444 0.0005516050780710531 -0.00579025385813444 -0.036127681429465534 -0.00048069521175227474 0.0005516050780710531 -0.00048069521175227474 -0.03166239697385553" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03031000       0.12925000       8.41212000      -2.64122789      -1.32010965       1.15404990
Cr       0.01511000       2.90159000       8.41855000      -2.30237283       1.73782303       0.81899362
Cr       2.93526000       3.02221000       4.31071000       0.34884610      -1.19640439      -2.14369090
Cr       2.97559000       5.89023000       4.13770000       0.84419546       0.10718749       0.97878093
O        5.79117000       0.04867000       1.93263000      -1.13317044      -0.64369375      -0.29970738
O        0.11678000       5.78470000       6.47340000       0.55763772       1.12654577       0.35298818
O        5.85415000       2.89935000       1.83875000       0.58679326       0.16421710       0.01697729
O        5.82964000       2.93730000       6.55119000      -0.02166493       0.82281467       0.46349382
O        2.77822000       3.07048000       6.07107000       0.70054132      -0.68699984       2.03935175
O        2.83299000       2.90264000       2.40181000      -0.62325527      -0.42066897       0.07163248
O        2.97276000       5.88878000       6.01419000       0.38625567      -0.71484420       1.19810592
O        3.03429000       0.10433000       2.30073000      -0.16302045      -0.57246327      -0.42287835
O        1.64448000       4.56662000       4.36128000      -0.66117670      -1.15485086      -1.19584551
O        4.29357000       1.47804000       4.19939000       0.00721425       0.17060117       0.46016037
O        4.25301000       4.24849000       4.26531000       0.79407817       1.50822865      -0.48460295
O        1.70070000       1.35642000       4.30940000      -0.61430161       1.41181217      -0.91663116
O        4.50087000       1.49640000       8.34507000       0.49778288      -0.04436063       0.47038740
O        1.17795000       4.56032000       0.07268000       1.45728512      -1.37594584      -0.10055601
O        1.25907000       1.56974000       0.11492000       1.94530553      -0.23661821      -1.39046816
O        4.41085000       4.39738000       0.03468000       1.20348887      -0.08489879      -0.83993046
Zn       4.43659000       1.71738000       2.17117000      -1.08216270      -1.49140868      -0.21711455
Zn       1.46754000       4.30225000       6.59541000       0.03064049       1.46801976      -1.17282257
Zn       1.31945000       1.16432000       2.20745000       1.92325081       2.13210860       0.57405115
Zn       4.47196000       4.68145000       6.55262000      -1.37187941      -1.09873040      -0.83280273
Zn       0.06541000       1.49711000       5.31606000      -0.56564078      -0.73551154      -0.21343008
Zn       0.18136000       4.32785000       3.06625000      -0.62354930       0.70763150       0.35657425
Zn       2.82375000       4.33676000       1.12771000       0.38788357       0.55617188       0.24869710
Zn       2.93777000       1.50533000       7.13697000       0.13222311      -0.13565277       1.02623665
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.35802445 magmom=7.999684 free_energy=-158.36204894 stress="-0.0024465753145509884 0.01308097019886311 -0.004998688987236033 0.01308097019886311 -0.016254254513460943 0.0008329822896389628 -0.004998688987236033 0.0008329822896389628 -0.048204924386823264" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00403000       5.87189000       8.46709000       0.29782940       0.64034825       0.85459574
Cr       0.02769000       2.87193000       8.47326000       0.24687215      -0.36850644      -0.31169861
Cr       2.96210000       3.00729000       4.24755000       0.46234430       1.62231428       0.88748212
Cr       2.94074000       0.15618000       4.20231000       0.55311758      -3.13142148       0.58992654
O        5.70792000       0.01128000       1.85357000       0.30932261      -0.17182754       0.58189214
O        0.08697000       5.83150000       6.64198000      -0.39124622       0.28425683      -1.29992073
O        0.19403000       2.94184000       1.84490000      -1.00116339      -1.01763819       0.31579460
O        5.86859000       2.92697000       6.65226000      -0.56779567       0.18142740      -0.52583738
O        2.83378000       2.98024000       6.07618000       0.64530919       1.23907089       0.38763774
O        2.79310000       2.99537000       2.47551000       1.05421744      -0.45535275      -1.97219304
O        2.90960000       0.00074000       6.08780000      -0.11727785      -0.70120454      -0.15211220
O        2.91488000       0.13766000       2.29226000       0.37830666      -0.80196594       0.12066492
O        1.61155000       4.42339000       4.45776000       0.03714690       0.85708130      -1.53919521
O        4.25607000       1.47101000       4.25351000       0.68056284       0.79402259      -0.20937966
O        4.30409000       4.46194000       4.30119000      -0.27507532      -0.30700179      -0.22040058
O        1.57196000       1.52866000       4.20795000       0.15279067       0.13380295      -0.16883229
O        4.53384000       1.33501000       8.35752000       0.43307879       1.04130442       0.99950865
O        1.35988000       4.49373000       8.47224000      -0.53649982      -0.88326237       0.03647664
O        1.40569000       1.41959000       8.41395000      -1.22638442       0.26852346       0.86396558
O        4.53458000       4.29804000       8.48192000       0.35065646       0.14568369       0.39389991
Zn       4.46632000       1.65544000       2.11833000      -0.78915874      -0.49457817      -0.12781137
Zn       1.37757000       4.29701000       6.45310000       0.83064792       0.75000520      -0.80822081
Zn       1.35525000       1.23220000       2.16596000       0.09716398       1.13708579      -0.47185380
Zn       4.33864000       4.68499000       6.58928000      -0.52513289      -0.92857376      -1.84224462
Zn       0.07090000       1.48552000       5.37180000      -0.59405915      -0.42134113       0.37715287
Zn       0.19313000       4.35159000       3.15235000      -0.98840014       0.68136601       0.25732748
Zn       2.91502000       4.35792000       1.05377000       0.30230947       0.60348034       1.13929707
Zn       2.92653000       1.53137000       7.15523000       0.18051723      -0.69709930       1.84407832
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.02979137 magmom=7.9999652 free_energy=-159.03768149 stress="-0.00947802919656734 0.008781602968950277 -0.007177798989638085 0.008781602968950277 -0.01579932463211237 0.0022013815544499053 -0.007177798989638085 0.0022013815544499053 -0.02754549921466436" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87681000       5.77913000       0.05782000       1.47698102       0.41632499      -0.97405158
Cr       0.04478000       2.82214000       0.00871000       1.12305230       0.17977066      -0.86067846
Cr       3.01612000       3.07244000       4.19555000      -0.17668428       0.03114383       0.12590495
Cr       2.93428000       0.14895000       4.28095000       0.52674068      -0.56856184      -1.55505488
O        5.70349000       5.82275000       1.87449000       0.73221207       0.23019146       0.89269427
O        5.87098000       0.00008000       6.61879000      -0.45927846      -1.67656391       0.02634211
O        0.17038000       2.81354000       1.89267000      -0.66282488       0.68019231       0.50681182
O        5.80422000       2.98217000       6.66071000       0.14491332      -0.18538657      -0.73665082
O        3.02836000       3.09798000       6.13784000      -0.67154087      -0.53621177       0.12050350
O        2.94437000       2.97704000       2.34501000       0.67420542      -0.59200086      -0.28581094
O        2.81960000       5.83732000       6.10577000      -0.59714042       1.35593559       0.96821590
O        2.91051000       0.03644000       2.35176000      -0.24046610       0.61181234      -0.37002232
O        1.66475000       4.42124000       4.25837000       0.25735082       0.97458520       0.59209006
O        4.27913000       1.60311000       4.27005000      -0.09361716      -0.69156902      -0.23964856
O        4.24674000       4.59363000       4.26746000       0.77756091      -0.70225446      -0.13638776
O        1.56086000       1.64925000       4.12546000       0.45827548      -0.60404935       1.16417807
O        4.66381000       1.39840000       0.04737000      -1.86659358      -0.04355990      -0.56004690
O        1.39706000       4.27057000       8.41532000      -0.12289634       0.63930558       0.31282183
O        1.31274000       1.31418000       8.39246000       0.42667791       0.14744154       0.84983496
O        4.70413000       4.27307000       0.00650000      -1.80754532       0.74508631       0.30930671
Zn       4.44926000       1.57448000       2.06894000      -0.91806885      -0.45946366       0.74989073
Zn       1.33709000       4.33697000       6.29925000       0.03052096       0.34865068       0.13599231
Zn       1.40702000       1.34618000       2.10932000       0.92727533      -0.19436765       0.06885773
Zn       4.21123000       4.63061000       6.53966000       1.63227696      -0.91178390      -0.38162848
Zn       0.04434000       1.45837000       5.43148000      -0.02520481       0.64685729      -0.59921399
Zn       0.14430000       4.40493000       3.22508000      -1.55790471      -0.22659364      -1.02315618
Zn       3.00285000       4.40902000       1.04475000      -0.22623753       0.33562437       0.48594402
Zn       2.92631000       1.52136000       7.25835000       0.23796013       0.04944436       0.41296189
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.61591731 magmom=7.9998314 free_energy=-158.63366647 stress="-0.022707135279401526 -0.014070302835116743 0.001784621865579528 -0.014070302835116743 -0.02267148478415745 0.0007232768565936124 0.001784621865579528 0.0007232768565936124 -0.007983912044361795" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05908000       5.70352000       0.10050000      -0.89590478       0.39232426      -0.56785923
Cr       0.10693000       2.78110000       8.48038000      -2.23910237       1.35736499       0.07200932
Cr       3.06631000       3.12666000       4.15847000      -0.92669621      -2.05808927      -0.16172545
Cr       2.95812000       0.10980000       4.28077000       0.31633591       1.95273332       0.26244801
O        0.00166000       5.81667000       1.96744000       0.04301658       1.23956300      -0.37792848
O        5.67440000       5.70997000       6.60076000       0.87913236       0.90221221      -0.36329192
O        0.00267000       2.82028000       1.99275000       0.82139757      -0.06475578      -0.28018581
O        5.77823000       3.00445000       6.58715000       0.60913940      -0.33696065       0.19629605
O        3.04240000       3.11969000       6.13067000      -1.47017494      -0.66478978       0.29579354
O        3.16959000       2.87907000       2.21638000      -1.93558933       1.01219374       0.68751170
O        2.64039000       0.07696000       6.18770000       0.70750501      -0.92672419      -0.60401591
O        2.91542000       0.05395000       2.38037000       0.02956346       0.59753807      -1.02031639
O        1.77962000       4.56420000       4.14016000      -1.73085454      -1.06597037       0.33706564
O        4.24971000       1.62069000       4.25545000       0.79119817      -0.91208555       0.36077069
O        4.24564000       4.60425000       4.19167000       0.87899454       0.26818850       0.59911324
O        1.69318000       1.62216000       4.26521000      -0.56979298      -0.15217851      -0.38312278
O        4.53570000       1.45653000       0.07463000       0.20973020      -0.79228804      -0.69086448
O        1.35589000       4.20307000       8.43636000       0.97833433       1.06040673       0.47207238
O        1.24838000       1.28907000       0.02934000       1.60623789       0.11972683      -0.65385808
O        4.63075000       4.35688000       0.08550000       0.56667849      -0.54147279      -0.83913895
Zn       4.39049000       1.46281000       2.06112000       0.96376513      -1.04651436       0.44025432
Zn       1.30508000       4.39361000       6.15766000       0.03634225      -0.13064229       0.77546825
Zn       1.49750000       1.45494000       2.05830000       0.14460290       0.34917324       1.16045362
Zn       4.17360000       4.54360000       6.47120000       0.77745601       0.21245790       0.48851481
Zn       0.01391000       1.45453000       5.46539000       0.03191496      -0.36752193      -0.51466665
Zn       0.02247000       4.44012000       3.24644000       0.37133978      -0.91664811      -0.48854802
Zn       3.07385000       4.47836000       1.07195000      -1.34398694      -0.26627590       0.78409880
Zn       2.94415000       1.50851000       7.39284000       0.34941717       0.77903472       0.01365181
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.21592631 magmom=7.9999127 free_energy=-158.22768003 stress="-0.027606772989805944 -0.008991263549212813 0.003288454326196095 -0.008991263549212813 -0.016817205200851226 -0.001996323038594173 0.003288454326196095 -0.001996323038594173 -0.02679272916775294" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10471000       5.63097000       0.11915000       0.50536139       3.16680257      -1.39825737
Cr       0.06227000       2.80745000       8.45968000      -0.49532659      -0.15359982       0.98633842
Cr       3.07553000       3.06199000       4.10914000      -1.41670777       0.01321497       2.59621240
Cr       2.97879000       0.17210000       4.27749000      -1.40693081      -1.25621440       0.68038291
O        0.20516000       0.11555000       1.88965000      -1.26542411      -0.89032778       1.07453042
O        5.67059000       5.67945000       6.59204000       0.72204361       0.70019922       0.01269666
O        5.86581000       2.85799000       1.97976000       0.06990072      -0.43779242      -0.09878974
O        0.00551000       2.96562000       6.62478000      -0.27167007       0.26471218      -0.81063635
O        2.75084000       2.99503000       6.10549000       1.22623089       1.22302227       0.47891457
O        3.04352000       2.96377000       2.33022000       0.16179602      -0.11900544      -1.59147845
O        2.61810000       0.07873000       6.13556000       1.32265128      -1.03512417       0.41059011
O        2.93133000       0.16953000       2.28524000      -0.26937985      -0.99604005       0.43205972
O        1.67203000       4.55446000       4.08455000       0.15999322      -0.30888641      -0.05585541
O        4.29263000       1.47263000       4.31628000       0.94935728       0.84580932      -0.43248370
O        4.26373000       4.56384000       4.24277000      -0.52227554      -0.13557410       0.70624344
O        1.80793000       1.58184000       4.36298000      -1.61723596       0.46785478      -1.17899641
O        4.54609000       1.37462000       8.45504000       1.55175669      -0.13310998       1.02697198
O        1.37392000       4.36644000       0.08144000       0.40986259      -0.75640551      -0.21153257
O        1.35633000       1.36226000       0.02226000      -0.38544098       0.12895541      -0.03629707
O        4.65152000       4.35353000       0.02930000      -1.13241382      -1.08314248       0.19804465
Zn       4.37506000       1.29622000       2.07875000       2.38336531       1.77896711      -0.58500899
Zn       1.27013000       4.45135000       6.03923000       0.09499437      -0.28754081       0.77862681
Zn       1.60596000       1.59754000       2.06174000      -1.30658413       0.25144082       0.06659973
Zn       4.17301000       4.44783000       6.42108000      -0.45033774      -0.27230047       0.39089895
Zn       5.86642000       1.43253000       5.47648000       0.56898951      -0.52240450       0.08605660
Zn       5.79038000       4.42808000       3.21726000       1.55276389      -0.09541194      -1.55754074
Zn       3.08518000       4.54766000       1.15063000      -0.48530456      -0.44048911      -0.17163038
Zn       2.97120000       1.53300000       7.52421000      -0.65403483       0.08239074      -1.79666019
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.91886578 magmom=7.9998314 free_energy=-156.9256374 stress="-0.03258763910431416 0.006263558848455268 0.006643304871522439 0.006263558848455268 -0.044903562045536 -0.00046371870638645633 0.006643304871522439 -0.00046371870638645633 -0.04305208524735452" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.17249000       5.69739000       0.06551000       0.56804248       1.20823671      -0.75949230
Cr       5.85470000       2.83410000       8.48233000       1.67468922       0.33607592      -0.08037898
Cr       2.98349000       2.95999000       4.19350000      -0.46737883       1.76689698       0.62387729
Cr       2.93014000       0.19352000       4.33032000      -0.59094018      -2.18080128      -1.69613089
O        0.18821000       0.15197000       1.89639000       0.00349882      -1.41813575       0.84815793
O        0.00588000       5.82486000       6.63908000      -0.37646507      -1.21576712       0.32104646
O        5.86559000       2.83365000       1.85533000      -0.41129157       0.49644735       1.07512048
O        0.08039000       2.95571000       6.66606000      -0.86221625       0.58525770      -0.93040321
O        2.67288000       3.07477000       6.13636000       0.88934197      -1.28011174       0.61312064
O        2.91231000       3.11040000       2.33286000       1.91149455      -1.14297075       0.29361303
O        2.89311000       5.80021000       6.07107000      -0.45884271       1.61763522       2.23385305
O        2.90703000       0.17377000       2.30158000       0.26735228       1.08752083       1.07456001
O        1.58128000       4.42649000       4.03436000       0.01781331       0.58241019       0.53120892
O        4.40049000       1.44966000       4.29250000      -1.14254029       0.81691647      -0.66925172
O        4.16294000       4.48064000       4.40069000       1.44984813       0.14603628      -1.89311178
O        1.65547000       1.58913000       4.20401000      -0.32890255      -0.89297318       0.45876888
O        4.86442000       1.30793000       8.48515000      -3.77176144       0.24921859      -0.68996340
O        1.41211000       4.43844000       0.20898000      -0.56726947      -1.03259102      -0.93163644
O        1.34005000       1.50024000       8.46662000       1.11112180      -1.12646129       0.67161478
O        4.59005000       4.24443000       8.47176000      -0.65726374       1.43225087       0.10706809
Zn       4.48946000       1.17931000       2.07825000       0.32427249       1.81932885       0.69896477
Zn       1.22923000       4.50252000       5.94301000      -0.11790201      -0.63215916       0.77736377
Zn       1.66198000       1.78132000       2.08236000      -1.85254291      -1.73635151      -0.76650715
Zn       4.15034000       4.30513000       6.38369000       1.68584434       0.21597232       1.50822774
Zn       5.86995000       1.38174000       5.49304000       0.62865743       0.87205443      -0.30700551
Zn       5.73231000       4.39879000       3.09560000       0.27684950       0.08723436      -0.21910671
Zn       3.06189000       4.60006000       1.24547000       0.24333064      -0.56229405      -1.45404375
Zn       2.98328000       1.57607000       7.57849000       0.55316005      -0.09887623      -1.43953401
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.82859632 magmom=7.9999724 free_energy=-156.83885623 stress="-0.004044362198197918 0.005602354006088365 0.006013257442983654 0.005602354006088365 -0.03008088223502806 -0.0032120508083748967 0.006013257442983654 -0.0032120508083748967 -0.03979638583052279" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.27110000       5.83146000       8.47672000      -1.99481940      -0.60875548       2.59391625
Cr       5.84171000       2.89920000       0.01519000      -0.05607603       0.63615803      -1.02760771
Cr       2.84286000       2.92204000       4.33939000       1.37270794       0.54498008      -1.92072434
Cr       2.87216000       0.10286000       4.32834000       0.75167131      -1.07558462       0.52927609
O        0.14260000       5.79821000       1.94851000       0.51407598       2.09502395      -1.80772694
O        0.17498000       5.80196000       6.74221000      -0.77606961       0.90462873      -2.51193454
O        5.74685000       2.85675000       1.84826000       0.66061035      -1.09177512       0.40246975
O        5.85654000       3.03720000       6.58161000       0.07985727      -0.50004465      -0.15631932
O        2.77126000       2.94211000       6.22661000      -0.94085042       0.12628686      -0.97630296
O        3.14984000       3.04415000       2.40772000      -0.65551600      -0.39378878       0.01969896
O        3.12074000       5.90820000       6.27704000      -0.84745353      -0.09139511      -1.48755743
O        2.89966000       0.28455000       2.50258000       0.24607534      -0.95213664      -1.93222913
O        1.58950000       4.38486000       4.07808000      -0.01163678       0.46013497      -0.14437088
O        4.22057000       1.56684000       4.16715000       0.10660628      -0.49382708       1.62332825
O        4.22757000       4.39507000       4.26180000      -0.33268626       0.66027291       1.05760621
O        1.41303000       1.48450000       4.11863000       0.96612403       0.15470007       1.18945980
O        4.65098000       1.32732000       8.42487000       1.04648692       0.45163719       1.00138994
O        1.32873000       4.37150000       0.15470000       0.55160347      -0.51851708      -0.11415280
O        1.37240000       1.48487000       0.05032000       0.40562297       0.04555833       0.48749130
O        4.48357000       4.33429000       8.45293000       0.70312293       0.40620476       0.17905324
Zn       4.64666000       1.16404000       2.10593000      -1.09892920       1.44788155       0.68203773
Zn       1.18574000       4.51642000       5.88951000       0.52051000      -1.31673957       1.29804992
Zn       1.62950000       1.90487000       2.07652000      -0.25925558      -1.04052237      -0.13290767
Zn       4.20859000       4.16782000       6.40932000       0.75590165       1.67516686       0.47124257
Zn       0.02736000       1.36826000       5.49912000      -0.66397632       0.85513410      -0.46595267
Zn       5.68475000       4.36303000       2.94566000      -0.44555408      -0.99357976       2.03670984
Zn       3.04147000       4.63346000       1.28965000      -0.07392346      -0.29128687      -0.30009060
Zn       3.02745000       1.61202000       7.54732000      -0.52422977      -1.09581527      -0.59385287
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.26750555 magmom=8.0000866 free_energy=-156.27431383 stress="-0.01940821877332939 0.002047150818092876 0.006396375341491939 0.002047150818092876 -0.04765883518626862 -0.008365512064024248 0.006396375341491939 -0.008365512064024248 -0.06360171425989142" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.27964000       0.01959000       8.49174000      -2.13242848      -0.53814330      -2.78316076
Cr       5.83025000       3.00929000       8.47573000       0.24763091      -1.43530871      -0.31152754
Cr       2.79117000       2.90293000       4.35983000       1.35506529      -0.15948682      -2.84749066
Cr       2.87805000       5.89528000       4.34683000       0.32063460       1.26891613      -0.48308676
O        0.19114000       5.79464000       1.69989000      -0.64728069      -0.54104038       4.04695099
O        0.17952000       5.89825000       6.62943000      -0.30044773      -0.92089450       0.60253966
O        5.77377000       2.73338000       1.88828000       0.78834279       1.54542527       0.08304396
O        5.78976000       3.00573000       6.50083000       0.72467843      -0.22863305       0.72665737
O        2.69350000       2.85585000       6.12571000      -0.15689617       1.69491119       1.79853242
O        3.24131000       2.88897000       2.51017000      -1.24941928       1.03924203      -1.50524715
O        3.11164000       0.08439000       6.17499000      -0.43477994      -1.74330502      -0.10502899
O        2.94905000       0.22574000       2.41746000       0.40891812       0.19752178       0.07342031
O        1.63748000       4.44360000       4.07707000      -1.13087772      -0.33949767      -0.63470518
O        4.03256000       1.53497000       4.34602000       1.96020948      -0.77632548       0.18371482
O        4.19326000       4.44432000       4.26150000       0.58342656      -0.14065796       0.90917792
O        1.43955000       1.38981000       4.23842000       0.72872539       0.53724384      -0.75004169
O        4.61751000       1.44736000       0.06351000       0.62837159       0.40563457      -0.55178457
O        1.27487000       4.27424000       0.04260000       1.53699390       0.36403744       0.21258447
O        1.41992000       1.42677000       0.16761000       0.93829632       1.24126761      -1.39554536
O        4.56818000       4.48616000       8.48191000      -0.25714111      -0.14888932      -0.05820632
Zn       4.72596000       1.22678000       2.17511000      -2.74502119      -0.36038593       0.89382368
Zn       1.17532000       4.45959000       5.91291000       0.11749735      -0.46938327       1.45142249
Zn       1.58975000       1.96455000       2.07214000       1.85458948      -1.45395789       0.80085393
Zn       4.29552000       4.12220000       6.46288000      -1.65698672       2.17041131      -0.34951639
Zn       0.02219000       1.40750000       5.47887000      -1.10073250       0.59054097      -0.92665673
Zn       5.62401000       4.29800000       2.88877000      -0.15504024       0.84452927       1.25163155
Zn       3.01644000       4.64848000       1.31043000       0.09836694      -1.48624581      -0.66885650
Zn       3.04983000       1.58962000       7.47549000      -0.32469539      -1.15752630       0.33650106
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.80580701 magmom=8.0000315 free_energy=-156.81176808 stress="-0.027897378097854218 -0.003918384926167062 0.004694209784589562 -0.003918384926167062 -0.04086041204827447 -0.010968291505355613 0.004694209784589562 -0.010968291505355613 -0.021682621584288193" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.17976000       0.08088000       8.42998000       1.23777835      -0.32138934       2.47781853
Cr       5.83650000       3.07380000       8.41920000       3.48177042      -0.67419164       1.45549271
Cr       2.83714000       2.85742000       4.21996000       0.75820817       1.29427413       1.87434732
Cr       2.91811000       5.83347000       4.32456000      -0.64005819       0.27816639      -1.64477429
O        0.16668000       5.83636000       1.88944000      -0.09704641       0.86022969      -0.71735411
O        0.08059000       5.88133000       6.63199000      -0.13684278      -0.22707660      -0.98566421
O        0.03950000       2.83027000       1.92374000      -0.80525782      -0.60768632      -0.83412386
O        5.85281000       2.94191000       6.57585000      -0.92255353       0.51378525      -0.01082442
O        2.60744000       3.11846000       6.17615000       1.84361015      -1.57047517      -0.37774128
O        3.11243000       2.96401000       2.38289000       1.98746292       0.68398870      -0.01450892
O        2.92207000       5.74406000       6.07705000      -0.18054138       0.66201787       2.56846288
O        3.10010000       0.19800000       2.35222000      -0.40252621       0.24727035       0.81013628
O        1.54470000       4.45957000       3.95968000       0.34698242      -0.56080696       1.05657337
O        4.18678000       1.37189000       4.59065000      -0.63419256       1.10245878      -2.07657094
O        4.20665000       4.46411000       4.43131000       0.96955668      -1.74311193      -1.10504058
O        1.67220000       1.40662000       4.26026000      -1.52072068       0.54950059       0.01052615
O        4.79796000       1.58582000       0.13905000      -2.16556395      -1.01710301      -1.32686040
O        1.44892000       4.33099000       8.44096000      -0.89267344       0.56831796       0.55679134
O        1.53650000       1.51130000       0.03635000      -1.35593200      -0.32767719       0.32827935
O        4.66463000       4.57671000       0.01926000      -0.96220501      -0.21430410      -0.22316897
Zn       4.66934000       1.30008000       2.30124000      -0.06252136       0.43153240      -0.07154957
Zn       1.18282000       4.36226000       6.02226000       0.47248235       1.23786188       0.02377161
Zn       1.63647000       1.93225000       2.10000000      -0.18523734      -3.11063909      -0.95436236
Zn       4.31137000       4.19136000       6.50830000      -1.26478106       1.06827082      -0.49490399
Zn       5.83628000       1.47862000       5.40146000       1.25277851      -0.87199780      -0.31009432
Zn       5.54786000       4.26857000       2.91568000       0.04983258       2.14441411       1.92344758
Zn       2.98159000       4.57725000       1.28766000      -0.40320774      -0.21646613      -1.18517154
Zn       3.04754000       1.49925000       7.39900000       0.23139891      -0.17916362      -0.75293338
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.18732082 magmom=7.9996922 free_energy=-158.19947476 stress="-0.008395813398702167 -0.007907264627088486 0.004951302863250469 -0.007907264627088486 -0.007832444642547615 -0.0014909280031856023 0.004951302863250469 -0.0014909280031856023 -0.022654511699138635" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11949000       0.11539000       8.45500000      -0.91604410       0.00282857       0.90237037
Cr       0.10857000       3.10591000       8.46496000       0.11150445      -0.95147447       0.79801757
Cr       2.93548000       2.89219000       4.15974000      -0.69582692       0.77517538       2.14371962
Cr       2.92496000       5.78608000       4.24480000      -0.80873856      -0.10416330       2.55941684
O        0.14127000       0.09147000       2.01321000       0.22678440       0.06665853      -0.80473741
O        5.82139000       5.79677000       6.58679000      -0.04215738       0.37990752      -0.68019179
O        0.04504000       2.88764000       1.81409000       0.38608566      -0.15953140       0.92124625
O        5.78917000       2.97337000       6.64104000       0.00370872       0.00864394      -1.22630535
O        2.83941000       3.07938000       6.20430000      -0.36330830      -1.37243419      -0.79859750
O        3.26417000       3.06986000       2.31722000      -0.36924350      -1.71121060       0.53170838
O        2.68908000       5.63912000       6.30759000       1.14733664       1.02640039      -1.12449247
O        3.13854000       0.18956000       2.46350000      -1.06479161      -0.87440701      -2.58706561
O        1.55497000       4.37157000       4.03684000       0.30130578      -0.56016300       0.47362461
O        4.18591000       1.39618000       4.42072000       0.57049982       0.33079225      -0.17014543
O        4.30353000       4.26971000       4.40268000      -1.23974963       0.49856852       0.57631789
O        1.70826000       1.47069000       4.26858000      -0.96674894       0.22355416      -0.01304195
O        4.70794000       1.54145000       8.41135000      -0.06773881      -0.28395659       0.26563655
O        1.44847000       4.52791000       8.45436000      -1.19588341      -0.27360841       0.50695959
O        1.39717000       1.55493000       8.42805000       0.65216513       0.34201025       0.59834712
O        4.65566000       4.55754000       0.03757000      -0.27877417      -0.18778917       0.39050776
Zn       4.60295000       1.39735000       2.41994000       1.17853781       0.69083631      -1.23782941
Zn       1.21966000       4.31657000       6.13777000       0.85520908       0.44779124      -0.35770347
Zn       1.69350000       1.75823000       2.09086000      -0.52579509      -1.25627954      -0.67712588
Zn       4.26672000       4.32034000       6.53208000      -0.18135150       1.06551756       0.12568995
Zn       5.83487000       1.51284000       5.31523000       0.98458170      -0.60595624       0.82867030
Zn       5.48808000       4.33932000       3.01984000       2.18861163       0.89365590      -1.01293155
Zn       2.92882000       4.49807000       1.19638000       0.41222237       1.48329509      -0.88583585
Zn       3.05296000       1.39816000       7.29458000      -0.30240128       0.10533831      -0.04622913
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.18887154 magmom=8.000177 free_energy=-158.20102633 stress="-0.024468889641158845 0.0028438779288421385 0.006303541868534548 0.0028438779288421385 -0.03580702158252339 -0.005211637263706102 0.006303541868534548 -0.005211637263706102 -0.02576242820806489" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03204000       0.14112000       0.01119000      -1.85207713      -0.28322824      -0.78311225
Cr       0.20624000       3.09473000       0.03557000      -2.95107867      -0.17964576      -1.08028350
Cr       2.97153000       2.95788000       4.25159000      -1.77919405      -2.70350891      -0.08221324
Cr       2.88014000       5.75591000       4.27606000      -0.20564408       2.44400757      -0.78929386
O        0.13478000       0.21429000       1.92638000      -0.43211147      -0.97844796       0.65507917
O        5.72423000       5.81955000       6.52651000       0.70560121      -0.00495053       0.14767847
O        0.11331000       2.90631000       1.84323000       0.29263035       0.41594285       1.07858153
O        5.77084000       3.01252000       6.56457000       0.39599186       0.31228586       0.58204093
O        2.99311000       2.81775000       6.06604000      -0.35180588       1.65591134       1.02602320
O        3.28702000       2.90442000       2.34134000      -1.40505323       0.55945181      -0.56370321
O        2.70216000       5.72358000       6.20145000       0.09694037      -1.09885077      -0.17533169
O        2.96328000       5.90599000       2.34556000       0.46187308       0.55629635       0.25510971
O        1.67770000       4.28224000       4.17953000      -1.68153641       0.09029945      -0.42459370
O        4.13602000       1.41895000       4.26581000       1.38886197      -0.61509806       1.40646740
O        4.22174000       4.30082000       4.40744000       1.30099701       1.51682052      -0.16088119
O        1.61256000       1.47392000       4.23399000       0.00121611      -0.19971494      -0.63868317
O        4.64773000       1.43900000       8.31851000       0.09925973       0.77904329       0.97517688
O        1.27635000       4.61447000       0.05536000       1.34188922      -0.80447623      -0.43843055
O        1.29625000       1.57311000       8.44728000       2.45497243      -0.32040064      -0.23772377
O        4.65554000       4.49547000       0.12850000      -0.49959989       0.00825993      -0.46725328
Zn       4.61143000       1.49451000       2.43735000       0.56466788      -0.69729319      -1.79507530
Zn       1.28137000       4.31217000       6.21519000      -0.13777574       0.49171784      -0.04492957
Zn       1.71290000       1.56957000       2.06227000      -0.14686461      -0.30196755       0.20974832
Zn       4.21885000       4.45439000       6.55108000       0.63324165      -0.48596936       0.29256011
Zn       0.00747000       1.50695000       5.29935000      -0.23634812      -0.42374562       0.58579848
Zn       5.53041000       4.44310000       3.06199000       1.40947547       0.35716183      -0.99066033
Zn       2.90574000       4.49254000       1.09337000       0.89756965      -0.52346056       0.22328351
Zn       3.05345000       1.33173000       7.21134000      -0.36609871       0.43355970       1.23462090
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.86601829 magmom=7.9997312 free_energy=-158.87857182 stress="-0.006210804995413899 0.007891150985393284 0.002384573935483056 0.007891150985393284 -0.017798928245352164 0.0009022481486954926 0.002384573935483056 0.0009022481486954926 -0.021897718806108798" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78229000       0.14793000       8.49221000       2.22714731      -1.25411409      -0.60756267
Cr       0.13513000       3.04759000       0.03711000      -0.28855123      -0.77683238       0.60033503
Cr       2.92242000       2.90700000       4.31406000       0.24461337       0.11230917      -1.81397004
Cr       2.82469000       5.82997000       4.23785000       1.05157958      -0.33542762      -1.35417446
O        0.04589000       0.13975000       1.90681000       0.17078195       0.57075631       0.01566995
O        5.78170000       5.86741000       6.57202000       0.13728970      -0.06543779       0.50131501
O        0.21790000       2.98859000       2.01195000      -0.59653054      -1.10177674      -0.93239602
O        5.84166000       3.07450000       6.61120000      -0.48020037      -0.73815215      -0.43742244
O        2.99588000       2.88495000       6.11212000      -0.20620203       0.73505455       1.08102346
O        3.04587000       2.83983000       2.31892000       0.91380317       0.23127590       0.42393276
O        2.75299000       5.67939000       6.06869000      -0.55207115       0.79644005       1.53129016
O        2.90697000       5.83471000       2.37536000       0.87218436       0.18158430       0.06542583
O        1.58413000       4.28458000       4.21031000      -0.23022064       0.30837511      -0.06323211
O        4.24254000       1.31948000       4.38146000      -0.52965037       0.89157031      -0.89740592
O        4.25412000       4.54951000       4.37732000      -0.41752123      -1.34086823      -0.45677145
O        1.60440000       1.42242000       4.13525000      -0.27780401       0.18924635       1.03554636
O        4.59721000       1.47572000       8.44036000      -0.35350256       0.94475539       0.20876819
O        1.27289000       4.54580000       0.04576000       0.46540942       0.41665556      -0.56208024
O        1.48091000       1.54257000       8.41236000      -1.10719884      -0.25077499       0.61409528
O        4.63916000       4.45000000       0.12543000      -0.88813313       0.49454776      -0.55601814
Zn       4.64419000       1.54929000       2.36097000      -0.47752256       0.49349527      -0.02438137
Zn       1.32467000       4.33467000       6.28057000      -0.08967642       0.51615143       0.00338227
Zn       1.71304000       1.41086000       2.04475000      -1.07309580       0.71956342      -0.94942298
Zn       4.21927000       4.53651000       6.57815000       1.34651333      -1.19354181      -0.33546034
Zn       0.04211000       1.47952000       5.33028000       0.05983537       0.24472786       0.72279312
Zn       5.64477000       4.54454000       3.03889000       0.55994112      -0.49087290       0.58703235
Zn       2.92510000       4.46179000       1.02610000       0.00217104      -0.78289337       0.82623512
Zn       3.03998000       1.30219000       7.19935000      -0.48338887       0.48418333       0.77345329
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.44992966 magmom=7.9999973 free_energy=-158.46169964 stress="0.001803231761400572 -0.010063530531327549 0.0040121671085115865 -0.010063530531327549 -0.015630805833064372 0.0028656170052634438 0.0040121671085115865 0.0028656170052634438 -0.04972748002665151" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76655000       0.10374000       8.45120000       1.40365287      -0.16372473       2.28542474
Cr       0.03002000       2.94300000       0.06409000       0.66918932       1.13730660      -0.36615568
Cr       2.87231000       2.86375000       4.27994000       0.48882638       2.06571994       1.20973096
Cr       2.83561000       5.88218000       4.12720000       0.70096847      -1.62424046       3.14673750
O        5.84803000       0.14922000       1.83510000       0.53447843      -0.15339021       0.53713491
O        5.88066000       0.02019000       6.72058000      -0.61452442      -0.18124803      -2.65104863
O        0.20516000       2.90957000       1.91672000      -0.08889671       0.79428821       0.53216292
O        5.84044000       2.98743000       6.68907000      -0.28555180       0.11320134      -0.94934510
O        2.92442000       3.11022000       6.28462000       0.04003359      -1.30730937      -0.93778213
O        2.93159000       2.84066000       2.41875000       0.85390538      -0.11795089      -1.15392641
O        2.73436000       5.77799000       6.16639000       0.61661085      -0.24338976      -0.88281035
O        3.03393000       5.81880000       2.41173000      -0.07880329       0.46910877      -2.88385931
O        1.49881000       4.38379000       4.21367000       0.22839433       0.21118772       0.23081068
O        4.20437000       1.36645000       4.36898000       0.58829153       0.76923776      -0.56034971
O        4.19365000       4.55570000       4.25317000      -0.00402748      -1.09508148       0.49386553
O        1.60623000       1.42686000       4.23962000      -0.49511673      -0.12960759       0.13561317
O        4.49767000       1.66665000       0.14684000      -0.05446861      -1.48792187      -1.05811088
O        1.30111000       4.44860000       8.42688000      -0.20481899       0.38665508       0.82621318
O        1.39850000       1.49361000       8.48729000      -0.70051324      -0.23351673      -0.09156719
O        4.57204000       4.46653000       0.02082000      -0.08084438       0.04055503       0.61407806
Zn       4.65397000       1.63517000       2.26180000      -1.57945974       0.04293667       0.95390489
Zn       1.36491000       4.38549000       6.35419000      -0.02167907      -0.33749108      -0.35495294
Zn       1.65654000       1.28036000       1.98193000      -0.06960322       1.01479622      -0.21538691
Zn       4.29029000       4.55954000       6.57574000      -0.11394370      -0.90049237      -1.56486736
Zn       0.07381000       1.45875000       5.40899000      -0.80314844       0.49224557       0.03729364
Zn       5.80798000       4.62051000       3.03879000      -0.02022920      -1.29849072       0.72425633
Zn       2.94417000       4.37271000       1.00660000      -0.71473165      -0.49651799       0.92677909
Zn       3.00491000       1.31213000       7.23620000      -0.19399049       2.23313437       1.01615697
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.85162065 magmom=7.9999141 free_energy=-157.86609057 stress="-0.023701017682457 -0.010439225952285223 -0.0037032651163249335 -0.010439225952285223 -0.03485898322627678 0.013234480140780245 -0.0037032651163249335 0.013234480140780245 -0.03975412816109918" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84118000       0.02284000       0.00025000      -1.89159755      -1.66237059      -0.46755845
Cr       5.82144000       2.87013000       0.05161000      -1.06946906       3.02457888      -0.93219071
Cr       2.83736000       2.92756000       4.28913000      -0.46407345       0.02199681       0.19621532
Cr       2.92613000       5.83815000       4.14036000       0.30930546       1.78837398      -0.25306789
O        5.83992000       0.14282000       1.85612000      -0.38107798      -0.11376314       1.22935863
O        5.84576000       0.00315000       6.56411000      -0.16279420      -1.92982260       0.87923322
O        0.14234000       2.97778000       1.85561000       0.47838155       0.42972619       1.33112894
O        5.76607000       2.90649000       6.67952000      -0.03663990       1.53854752      -0.01591126
O        2.85166000       3.11521000       6.21376000       0.26122235      -0.49762078       0.25506975
O        2.94889000       2.84333000       2.41547000      -0.95130269      -0.18341246      -1.17387024
O        2.84778000       5.89147000       6.09081000       0.73865716      -0.42229643       0.56911557
O        3.14425000       5.89322000       2.10993000      -1.10392828       0.29686706       1.75785976
O        1.56341000       4.55388000       4.26222000      -0.15905986      -0.90648031       0.21314442
O        4.12910000       1.57663000       4.24225000       1.51722348      -1.70535842       0.37882886
O        4.10127000       4.31450000       4.17070000       1.61606247       0.82398430       0.18327898
O        1.59815000       1.49104000       4.38604000       0.26842707       0.09340547      -1.35715162
O        4.37787000       1.61950000       0.16256000       0.34909552      -0.81514869      -1.02427891
O        1.24861000       4.39973000       8.46691000       0.49206390       0.17672053       0.10270157
O        1.10833000       1.43651000       0.03562000       3.06507491       0.48454924      -1.64613659
O        4.56185000       4.49726000       0.01655000      -0.14657949      -0.73248902      -0.06139366
Zn       4.57770000       1.74741000       2.18708000      -1.03742888      -1.22406317       1.11033439
Zn       1.41195000       4.43868000       6.43620000      -0.09075053       0.17631140      -0.23575115
Zn       1.58536000       1.17933000       1.89813000       1.64872051       1.29182633       1.56856642
Zn       4.38074000       4.53215000       6.48087000      -0.71410755      -0.58563693      -0.81777420
Zn       0.07160000       1.46793000       5.51153000      -0.74985728       0.86540327      -1.84449807
Zn       0.12081000       4.63586000       3.07839000      -1.30072944      -1.27311985      -0.08975656
Zn       2.92773000       4.22670000       1.03864000      -0.26008465       0.49400400       0.36410497
Zn       2.95303000       1.44436000       7.33350000      -0.22475361       0.54528741      -0.21960150
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.57425039 magmom=7.999958 free_energy=-157.59123884 stress="-0.03280222882278623 0.008711600530677273 -0.00934351843963694 0.008711600530677273 -0.030634578181207225 0.02108421195356891 -0.00934351843963694 0.02108421195356891 -0.01594120360291304" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84104000       5.78440000       0.04506000      -1.43822327       2.63469916      -0.26279062
Cr       5.70251000       2.92134000       8.49163000       1.44880205      -0.78595531       1.42730846
Cr       2.81658000       2.98757000       4.29970000       1.33221779      -1.47211549      -1.49302353
Cr       3.05734000       5.86173000       4.15409000      -0.13692385       2.06606589      -0.42679513
O        5.78866000       0.13666000       1.99745000       0.25535077       0.86406003      -0.71639481
O        5.79862000       5.67814000       6.51752000       1.39555687       2.25215579       0.15739622
O        0.10241000       3.11138000       1.94159000      -0.70155693      -2.05365891      -1.23781803
O        5.69971000       3.07492000       6.66078000       0.80415362      -0.99719615      -0.96885210
O        2.83790000       2.99959000       6.11497000       0.00619880       1.31185578       1.37433462
O        2.75861000       2.79693000       2.29476000      -0.13278212      -0.81583266       1.14951979
O        3.08973000       5.90327000       6.03370000      -0.50038898      -0.17541847       0.96161730
O        3.07036000       0.09172000       2.16485000       0.44023370      -1.80177535       1.22785293
O        1.65827000       4.56493000       4.34839000      -0.09626067      -0.30571972       0.01186238
O        4.22345000       1.57776000       4.20351000       0.67804832      -0.80695354       0.45189294
O        4.21445000       4.28570000       4.13676000       0.31358212       0.69297398      -0.13434397
O        1.68123000       1.53079000       4.28757000      -1.08889944      -0.60737909       0.12770914
O        4.41617000       1.41328000       8.48589000       1.22729212       0.69805536       0.68982386
O        1.22089000       4.40760000       0.06475000       1.32156243      -0.89570566      -0.57606191
O        1.20187000       1.46184000       8.27374000      -0.60362092      -0.12465131       1.29001405
O        4.55389000       4.39515000       0.04488000      -1.86088319      -0.29268660       0.09328517
Zn       4.44534000       1.80293000       2.16302000       0.71533975      -1.10744025       0.29096054
Zn       1.46132000       4.50058000       6.50507000       0.89780397      -0.14168287      -0.55035204
Zn       1.57948000       1.14388000       1.88256000      -0.94471465       1.89244890       0.11052560
Zn       4.42605000       4.46625000       6.32899000      -2.01846351      -0.57682177      -0.64938935
Zn       0.02791000       1.50921000       5.54436000      -0.26617162      -0.48928096      -0.92140120
Zn       0.26246000       4.58365000       3.12338000      -1.42174479      -0.45937432       0.18055755
Zn       2.89496000       4.11302000       1.09224000       0.16489675       2.59771144      -0.75191471
Zn       2.87931000       1.62048000       7.42233000       0.20959489      -1.10037791      -0.85552315
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.07356262 magmom=8.0000313 free_energy=-157.09261834 stress="-0.027299964499644263 0.003747354824714716 -0.006595041228802832 0.003747354824714716 -0.03016704859035227 0.015318127016324517 -0.006595041228802832 0.015318127016324517 -0.04071520933655107" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77147000       5.75219000       0.06796000       0.20037876       0.74515345      -1.34022682
Cr       5.68017000       2.93066000       0.02070000       2.14867513      -0.37303971      -1.80370170
Cr       2.85651000       2.95732000       4.25016000       0.95824101      -0.67433389       0.77644251
Cr       3.17913000       0.05915000       4.17046000      -1.37895509      -0.31249926       2.42068928
O        5.77922000       0.21628000       1.91383000       0.26090587      -1.32857614       1.01918766
O        0.06060000       5.81769000       6.60703000      -0.66759733      -0.48802053      -0.09545015
O        5.81115000       2.92809000       1.79201000       0.87896520       0.99474116       1.73158975
O        5.78911000       3.10321000       6.57047000       0.10449559       0.09363867       0.39696660
O        2.85415000       3.10389000       6.16278000       0.45994100      -0.27488067       0.28961520
O        2.57268000       2.69364000       2.36052000       1.77008525       1.09073825      -1.06170219
O        3.16777000       5.90201000       6.10735000      -0.75494640       0.34431097       0.27507223
O        3.02703000       5.80268000       2.45372000      -0.75757095      -0.05344088      -2.95781375
O        1.74642000       4.46580000       4.40348000      -0.78888358       0.94849663      -0.66099089
O        4.36852000       1.46723000       4.25832000      -0.23494558       0.84433112      -0.50998041
O        4.35368000       4.45089000       4.08514000       0.33039237      -1.01809022       0.23910763
O        1.67501000       1.46621000       4.21367000      -0.29739226      -0.36553142       1.00045342
O        4.68571000       1.35843000       8.42515000      -4.07448186       1.33150995      -0.00455679
O        1.29675000       4.37588000       0.05579000      -0.66259740      -0.27934258      -0.03533124
O        1.15113000       1.44802000       8.28069000       0.95200470       0.20274780       1.45567363
O        4.37563000       4.31169000       0.06465000       1.12474965       0.49650923      -0.85062216
Zn       4.35588000       1.79256000       2.16128000       0.02878663      -1.61388538       0.33440591
Zn       1.54643000       4.55567000       6.53468000       0.11886843       0.13184894      -0.55279684
Zn       1.54406000       1.19579000       1.88587000      -0.63334398      -0.06382602       0.20747195
Zn       4.38617000       4.38664000       6.16387000       1.02528612       0.53827880       0.55722866
Zn       5.85991000       1.52276000       5.52486000       0.70637041      -0.54571460      -0.50117642
Zn       0.31433000       4.50214000       3.16005000      -1.27832821       0.08962367      -0.65137237
Zn       2.86697000       4.12813000       1.13056000      -0.52498623       1.04186064       0.74410850
Zn       2.83169000       1.71805000       7.44627000       0.98588273      -1.50260798      -0.42229120
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.71903533 magmom=7.9999193 free_energy=-157.73840963 stress="-0.01208296627767145 0.00041581459331702667 -0.008275281649896861 0.00041581459331702667 -0.02331048642524294 0.016860139543486717 -0.008275281649896861 0.016860139543486717 -0.039521933822990414" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69779000       5.79343000       0.01365000      -0.83843721       0.30081424       1.08531505
Cr       5.78470000       2.90373000       8.45276000      -0.59351973       0.35809178       0.65160716
Cr       2.91138000       2.87709000       4.24071000      -0.25108465       1.45678126       0.74975089
Cr       3.21534000       0.13955000       4.30205000      -2.06016950      -2.71459245      -1.16352571
O        5.80114000       0.00552000       1.89722000      -0.42201129       0.45727771      -0.17948544
O        0.08044000       0.01289000       6.73786000       0.00977040      -0.49627182      -1.69986070
O        5.76510000       2.91552000       1.86627000       0.33738265       0.01959184       0.09003697
O        0.06006000       3.09578000       6.60556000      -0.26389257      -0.18524818      -0.60858272
O        2.94182000       3.13539000       6.19904000      -0.39184332      -0.52495648      -0.06316866
O        2.72082000       2.76797000       2.33826000      -0.15470577      -0.84109747      -0.18602554
O        3.05728000       0.09280000       6.15761000       0.32232521      -0.29708774       0.06002988
O        2.88338000       5.65808000       2.41149000       0.04425789       2.63474132       0.61160498
O        1.80273000       4.40558000       4.32031000      -0.55375368       0.55074012       0.29963618
O        4.41950000       1.52030000       4.21415000      -0.12470295       0.33753379      -0.04029869
O        4.44795000       4.49475000       4.09098000      -0.35105662      -0.33768405       0.65892008
O        1.69111000       1.36852000       4.32102000      -0.25793044       0.58522800      -0.13411070
O        4.43140000       1.49080000       8.38440000       0.80275939      -0.41235640       1.35686649
O        1.18561000       4.34576000       0.04522000       0.80392451       0.44498754       0.05922022
O        1.17468000       1.44463000       0.09418000       0.62165915       0.14666401      -2.33622430
O        4.43278000       4.37324000       8.44087000       0.12632781       0.12728853       0.20342288
Zn       4.28197000       1.69227000       2.17666000       1.38851613      -1.58439431      -1.12965863
Zn       1.63736000       4.61860000       6.52798000      -0.64182920      -0.27936729      -0.31739412
Zn       1.47356000       1.25826000       1.91276000       0.35004902      -0.21477476       2.54615173
Zn       4.39668000       4.33889000       6.02562000       1.81750139       0.71030108       1.55346830
Zn       5.85428000       1.50558000       5.48700000       1.24034006      -0.02746985      -0.01105720
Zn       0.29052000       4.42137000       3.15385000      -0.48396622      -0.06256496      -0.59604396
Zn       2.82348000       4.22061000       1.19760000       0.28139658       0.88260122      -1.26901439
Zn       2.83526000       1.72601000       7.43021000      -0.75730704      -1.03477666      -0.19158003
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.6614933 magmom=7.9999706 free_energy=-157.67065108 stress="-0.010112475085243735 0.005256072726735422 -0.002736639776837268 0.005256072726735422 -0.029244320546011053 0.004442276636421132 -0.002736639776837268 0.004442276636421132 -0.047035178501338926" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58707000       5.85918000       0.00109000       1.86765860       0.38694416      -0.30471346
Cr       0.00157000       2.88871000       8.41332000      -1.10694708       1.19111953       1.27198883
Cr       2.92316000       2.85758000       4.27935000       0.85009286       1.89242603      -0.78486400
Cr       3.11400000       0.08302000       4.38322000      -0.40058270      -1.18997837      -2.14886272
O        5.73337000       5.75722000       1.78842000       0.01949692       1.63905893       1.39042663
O        0.04112000       5.90843000       6.64012000      -0.16544742      -0.40839181      -0.70020288
O        5.82330000       2.89604000       1.95221000       0.20570543      -1.61124219      -1.17111008
O        0.17106000       3.07139000       6.57399000      -0.46739663      -0.10006593      -0.47642467
O        2.99243000       3.03132000       6.12384000       0.23962411       0.85525102       0.66530169
O        2.88200000       2.80422000       2.36470000      -0.78789130       0.90009834      -0.11950817
O        3.00573000       0.15155000       6.19390000       0.81190075      -0.85607625       0.60372036
O        2.76072000       0.10829000       2.42109000       1.39710976      -1.51349364       0.02562431
O        1.83447000       4.35393000       4.28503000      -1.35520725       0.98533473       0.07047259
O        4.39483000       1.63622000       4.18305000      -0.05991978      -1.14201298       0.74507843
O        4.39834000       4.49627000       4.16632000      -0.23291749       0.36589346      -1.47584047
O        1.74670000       1.42190000       4.41382000      -1.19668233       0.09380097      -0.63108329
O        4.33575000       1.57394000       0.11528000       1.44657153      -0.47708917      -0.82009884
O        1.15080000       4.41313000       0.04806000       1.50921249       0.30026589      -0.23772184
O        1.30133000       1.51736000       0.03083000      -1.11421659      -0.58390786       0.22259346
O        4.56094000       4.45271000       8.32618000      -2.51805156      -1.56109243       0.41254126
Zn       4.27089000       1.47919000       2.13806000       1.22531067      -0.39533692      -0.55681248
Zn       1.70150000       4.67690000       6.50082000      -1.21741158      -0.89912483       0.45764406
Zn       1.39691000       1.32070000       2.05796000      -1.22263368       1.33580576       0.00453786
Zn       4.51693000       4.32263000       5.97483000       1.49182839       0.13868940       3.11862865
Zn       0.03152000       1.48321000       5.44747000       0.22342166       0.23812944      -0.21017665
Zn       0.23340000       4.33078000       3.11181000      -0.11672521       0.49914420       0.34406629
Zn       2.78455000       4.38482000       1.23261000       0.17786937       0.24949680      -0.02214038
Zn       2.79877000       1.66725000       7.39526000       0.49622805      -0.33364627       0.32693551
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.79265424 magmom=7.9999154 free_energy=-157.80118222 stress="-0.027770899495327354 0.007580330640410753 0.0026967873977855016 0.007580330640410753 -0.031212404968829266 -0.0028024888964850885 0.0026967873977855016 -0.0028024888964850885 -0.021058685123711923" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55619000       0.01012000       8.46397000       2.53282615      -2.00622104      -1.38567124
Cr       0.04538000       2.92240000       8.44470000      -0.77549267       2.00849438      -0.41299265
Cr       2.94585000       2.90679000       4.27065000       1.25658521       1.34584564      -0.68550953
Cr       2.97566000       5.89010000       4.35134000       0.98003730       1.38162504      -0.08769095
O        5.69613000       5.85928000       1.81419000       1.45247243      -1.17306657       0.90084543
O        5.84886000       5.81786000       6.50655000       0.41417768       0.40260679       0.92261942
O        0.02801000       2.66596000       1.86301000      -1.42624871       2.71548076       0.91059441
O        0.19208000       3.04350000       6.49771000       0.14992134       0.11529616       0.84520062
O        3.06680000       3.08100000       6.09917000       0.06696828       0.18756725       0.85773803
O        2.89387000       2.98774000       2.44432000      -0.19476803      -0.43899541      -0.83140840
O        3.12948000       0.04447000       6.25356000      -0.11196186      -0.01813411      -0.75308080
O        2.82816000       0.24617000       2.44665000      -1.43901786      -1.36249649      -0.65706836
O        1.69298000       4.47464000       4.29216000      -0.82483229      -0.37193376       0.11204534
O        4.32610000       1.52792000       4.28193000      -0.28970916      -0.23794387      -0.35368065
O        4.26179000       4.54804000       4.03733000       0.43492631      -0.76721000       0.79375415
O        1.68847000       1.55139000       4.37327000      -0.34792420      -1.20035874      -0.49609482
O        4.57631000       1.53728000       0.15677000      -2.47274597       0.40112335      -2.32778765
O        1.30428000       4.52872000       0.00631000      -0.93342939      -0.42690494      -0.16866035
O        1.20763000       1.52684000       8.40152000       0.50347930      -1.19567147       0.34323118
O        4.39963000       4.38659000       8.35014000       0.54170539       0.19711622       0.92295673
Zn       4.32516000       1.26485000       2.08737000       0.19470801       2.34022756       1.19446679
Zn       1.70408000       4.68262000       6.48999000      -0.77322404      -1.10669732       0.51634681
Zn       1.28518000       1.42819000       2.22526000       1.81034755      -1.18857243       0.35033202
Zn       4.70271000       4.31987000       6.06224000      -0.97372903       0.18507860       0.30823778
Zn       0.09578000       1.47447000       5.40137000      -0.94028357       0.00344586       0.06917743
Zn       0.16622000       4.25678000       3.07619000      -0.61097861       0.35265498      -0.50846403
Zn       2.76145000       4.55860000       1.25766000       0.66934142      -0.51019768      -0.24022284
Zn       2.77367000       1.59045000       7.36257000       1.10684902       0.36784127      -0.13921387
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.89510804 magmom=8.0000856 free_energy=-157.90188911 stress="-0.0002910697447121306 -0.004830388104237653 -0.0013385154870935439 -0.004830388104237653 -0.02668828779853832 -0.01648099762984633 -0.0013385154870935439 -0.01648099762984633 -0.0346097266931234" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64911000       5.86311000       8.38441000       0.90112064       1.10290621       1.85266242
Cr       0.03921000       3.03789000       8.45271000      -1.74195202      -2.59238442       0.59782376
Cr       3.01088000       2.98064000       4.22642000      -0.32044561      -0.23930847       0.77563492
Cr       2.90334000       5.87239000       4.31499000      -0.16237624       0.79910027      -0.04150230
O        5.86593000       5.82430000       1.95045000      -0.45342131       1.06348451      -0.97405069
O        5.87846000       5.83673000       6.56569000       0.64383277       0.44379777      -1.05859608
O        5.78411000       2.84633000       1.88029000      -0.27647899      -1.69228589      -0.68956803
O        0.23300000       3.01415000       6.59985000       0.18180591      -0.05358041      -0.96585673
O        3.11706000       3.16777000       6.13409000      -0.43921578      -0.56805858       0.01332521
O        2.87174000       3.07162000       2.45267000      -0.58443908      -0.92948169      -1.23655687
O        3.20999000       5.84188000       6.13650000      -0.78278511       0.41398650       0.37354016
O        2.71723000       0.12346000       2.40465000       0.72532403       1.72538858       0.63608195
O        1.50503000       4.55545000       4.32385000       0.96850232      -0.65485346       0.22974673
O        4.19443000       1.42694000       4.29860000       0.95122020       0.84650541      -0.59601809
O        4.20505000       4.47815000       4.07325000       1.21293422      -0.21576658       0.83712583
O        1.66189000       1.54332000       4.27015000      -0.41746804      -0.19372121       0.92951499
O        4.51237000       1.52706000       8.27484000      -0.19667591      -0.19930968       1.40835450
O        1.25427000       4.51126000       8.46095000       0.61028828       0.06119523       0.50355606
O        1.14621000       1.37633000       8.41179000       0.70752598       0.45262244       0.45729257
O        4.40353000       4.42918000       0.03238000       1.03433205       0.45075171      -0.10007449
Zn       4.37743000       1.19074000       2.09926000      -0.17544580       1.12903466      -0.19636432
Zn       1.67071000       4.63409000       6.50010000       0.47441313      -0.81279707      -0.15537417
Zn       1.25221000       1.47876000       2.35402000       0.17020872      -0.07071114      -1.26304519
Zn       4.80326000       4.32437000       6.15192000      -2.26789605      -0.05835291      -0.84982869
Zn       0.10112000       1.46961000       5.37261000      -0.86090871       0.13444122       0.27166095
Zn       0.08152000       4.22156000       3.03156000      -0.36629252       1.62710634       1.14672299
Zn       2.77258000       4.66415000       1.25765000       0.22575134      -2.16119999      -1.72031140
Zn       2.80525000       1.54108000       7.32820000       0.23854156       0.19149065      -0.18589598
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.14051619 magmom=8.0003356 free_energy=-158.14204559 stress="-0.013715332064343652 -0.011332527596697785 0.0014449569666320774 -0.011332527596697785 -0.02090258741466214 -0.0044543862002158615 0.0014449569666320774 -0.0044543862002158615 -0.03338557261763784" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80705000       5.87049000       8.40512000       0.65998002       2.55642800       0.17263014
Cr       5.81760000       3.03213000       8.48282000      -0.34403737      -2.91744991      -1.01197353
Cr       3.04822000       3.04313000       4.20706000      -1.97209109      -2.00401903      -0.16196329
Cr       2.85448000       5.89591000       4.28138000       0.38299830       0.44595718       0.25430739
O        0.07117000       0.01027000       1.87264000      -0.62994460      -0.44127647       0.70683036
O        0.15654000       0.00286000       6.54462000      -0.40176992      -1.43908796       0.10189145
O        5.57247000       2.79897000       1.77401000       0.79604711      -0.10242596       1.81011468
O        0.29280000       2.96684000       6.60938000      -0.74468279       0.73311050       0.03186481
O        3.06888000       3.11881000       6.11247000       0.08847813      -0.21830396       0.57142063
O        2.77738000       2.96489000       2.34277000      -0.10432155       0.66009327       0.32984018
O        3.10008000       5.83169000       6.07378000       0.37517749       0.43310970       1.23951963
O        2.75278000       0.23914000       2.41182000       0.82929280      -1.17735971      -0.83895257
O        1.50338000       4.49848000       4.38564000       0.81215807      -0.28511645      -1.29838430
O        4.20952000       1.51832000       4.19132000       1.08580619      -0.06428047       0.33633354
O        4.31405000       4.39290000       4.26806000       0.57080222       1.19607166      -1.09888350
O        1.65921000       1.50877000       4.35971000      -0.14691142       0.40845364      -0.19083549
O        4.52860000       1.46490000       8.17891000       0.22079545       0.10338875       1.49832382
O        1.23890000       4.42453000       0.04097000       1.15151083       0.27089517      -0.09594864
O        1.18416000       1.36760000       0.02501000       0.84773651       0.98477294      -0.11775458
O        4.60242000       4.52536000       0.17328000      -1.32139628      -0.70681339      -0.85095880
Zn       4.41515000       1.19393000       2.11436000      -0.68630056       1.00311984      -0.33427544
Zn       1.66082000       4.53540000       6.49229000       0.19504297      -0.66990740      -0.00177641
Zn       1.24305000       1.51337000       2.41000000       0.27752677       0.67617687      -1.14498727
Zn       4.77907000       4.32696000       6.20582000      -0.96658599       0.37644964      -0.14683782
Zn       0.04727000       1.47574000       5.36047000      -1.00733208       0.42246637      -0.01675289
Zn       5.86480000       4.27257000       3.03379000       0.31609912       0.66163130       0.05962463
Zn       2.80236000       4.66019000       1.18642000       0.13370514      -1.04833981       0.15060846
Zn       2.84125000       1.50594000       7.27406000      -0.41778349       0.14225569       0.04697481
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.52560658 magmom=8.0000533 free_energy=-157.53967856 stress="-0.026114594007187752 -0.0002880823275086452 0.0016433769072758649 -0.0002880823275086452 -0.03619041798341038 -0.007357627840127825 0.0016433769072758649 -0.007357627840127825 -0.02612946068898224" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16961000       0.12111000       8.45984000       0.77225709      -3.19234471      -0.15755193
Cr       5.66988000       2.86132000       8.48790000       2.95392845       3.51008828       0.24159277
Cr       2.99368000       3.03756000       4.17530000       0.84568349      -0.77158096      -0.08636502
Cr       2.81884000       0.03993000       4.25646000       2.63841886      -0.54976574       0.30950405
O        0.05255000       0.05322000       1.86782000       0.67296649      -0.63543180       0.85935935
O        0.25307000       5.75662000       6.56488000      -0.76229713       1.04237127       0.08895449
O        5.52527000       2.70886000       1.90117000       1.39632571       2.11023062       0.40533070
O        0.17451000       3.01505000       6.59123000      -0.50316956      -0.87028556       0.15495055
O        3.04357000       2.99123000       6.12603000       0.73680165       1.16011493       0.14124543
O        2.67052000       2.92134000       2.33431000       1.08390521       0.37107079       0.21081468
O        2.99866000       5.86870000       6.17573000       0.70013428      -1.52822748      -0.46095923
O        2.97430000       0.13870000       2.32889000      -1.19174581      -0.52481704       0.40341099
O        1.69986000       4.38622000       4.21265000      -1.24297040       0.77668973       0.16394751
O        4.39255000       1.67220000       4.12440000      -1.36859582      -0.69052121       0.54015077
O        4.43576000       4.46974000       4.31534000      -2.06664336       0.31732155      -0.11963125
O        1.71341000       1.50914000       4.47170000      -1.31190449       0.49144115      -1.17264770
O        4.68738000       1.36909000       8.39813000      -2.64265799       0.04407714      -1.04453098
O        1.32580000       4.34065000       0.10803000      -0.90144620       0.39601942      -1.04705220
O        1.38065000       1.55423000       0.13389000      -0.18680857      -0.08505703      -0.77219604
O        4.68374000       4.52340000       0.13830000      -0.60803247      -0.94407951      -0.62233057
Zn       4.41711000       1.25955000       2.12437000      -1.23144989       0.27619931       0.19695774
Zn       1.66789000       4.36303000       6.47024000       0.10310786      -0.00586555       0.32331862
Zn       1.24530000       1.59678000       2.39664000       0.62153783      -0.33373230      -0.48705015
Zn       4.67716000       4.35110000       6.27260000      -0.99875470       0.75579137       0.12546196
Zn       5.79906000       1.50580000       5.35535000       0.60213126      -0.35825362       0.70203499
Zn       5.76455000       4.39256000       3.04608000       1.13524067      -0.32142565      -0.89872913
Zn       2.86283000       4.57636000       1.09693000       0.92981298      -0.76840972       0.61603145
Zn       2.85688000       1.47400000       7.20780000      -0.17577543       0.32838229       1.38597814
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.37010175 magmom=7.9999563 free_energy=-157.38420499 stress="-0.013812746268229656 0.012321575214437183 0.0017478247801429908 0.012321575214437183 -0.025579900759964955 -0.0013434571208043435 0.0017478247801429908 -0.0013434571208043435 -0.04190938418916168" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.42533000       0.15448000       0.01215000      -2.74651296      -1.42324442       0.01422883
Cr       5.67051000       2.81750000       0.01273000       1.02597882       1.08867507       1.17362523
Cr       2.96900000       3.00563000       4.14991000      -0.10869994       1.76293436       1.70993633
Cr       2.88787000       0.05297000       4.25103000       0.11854945       0.08065323      -0.77433320
O        0.17478000       0.05712000       1.95599000      -0.02641896       1.58736257      -0.69282279
O        0.21159000       5.79985000       6.64165000      -0.02988562       0.48058842      -1.16921021
O        5.73150000       2.95112000       2.04699000      -0.60932248      -1.65945350      -1.38177256
O        5.83873000       2.92778000       6.64938000       0.88435088       0.27414274      -1.07505410
O        3.13250000       3.01499000       6.11248000      -0.39686839      -0.59903791       0.01873599
O        2.79879000       2.95198000       2.39459000       0.67573994      -0.67457557      -2.23122606
O        3.03112000       5.72553000       6.12297000      -0.44124857       1.00422914       0.83695180
O        3.00280000       5.84356000       2.39970000       0.10747664       1.22584039      -0.51927367
O        1.75971000       4.47999000       4.04199000      -2.00637126      -0.61640720       1.55680757
O        4.30963000       1.68534000       4.14855000      -0.36444446      -1.36151407       0.14530550
O        4.18004000       4.57861000       4.28501000       1.86751550      -0.83390503      -0.38550732
O        1.68723000       1.52482000       4.37368000      -0.77882121      -0.40790955       0.05457738
O        4.53407000       1.28755000       0.00334000       0.68469241       0.70045690       0.12887972
O        1.24597000       4.37710000       0.00833000       1.72317842      -0.20012161       0.19547871
O        1.52584000       1.67789000       0.09830000      -0.62477488      -0.42730341       0.01430368
O        4.63251000       4.34276000       8.43957000      -1.13201272       0.30888715       0.57748394
Zn       4.36571000       1.34761000       2.13862000       0.19829743       0.19800809      -0.67041477
Zn       1.67007000       4.18735000       6.46512000      -1.45345314       0.90578346       0.17634786
Zn       1.27753000       1.66450000       2.34818000       0.52059725      -0.43171192      -0.16229624
Zn       4.53034000       4.41606000       6.35800000       0.70524048       0.66425879       0.23853869
Zn       5.68894000       1.51403000       5.39694000       1.20502702      -0.96758789       0.45155381
Zn       5.71154000       4.50390000       3.02521000       0.34550361       0.10929333       1.31917621
Zn       2.96512000       4.44760000       1.03236000      -0.04819021      -0.38558342       0.28416777
Zn       2.86599000       1.45215000       7.19650000       0.70487694      -0.40275814       0.16581189
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.59280045 magmom=8.0000452 free_energy=-157.61249698 stress="-0.02062880251210816 0.006216254020126069 0.007295839177932412 0.006216254020126069 -0.04139439728366807 0.002986351665530433 0.007295839177932412 0.002986351665530433 -0.039610131240282294" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.48982000       0.10577000       0.02675000      -3.25504484      -0.64587938      -1.21999197
Cr       5.72890000       2.86264000       0.06792000       0.34369304       0.43081237      -1.25659094
Cr       2.93452000       3.04179000       4.18818000      -1.00739592      -0.71233135      -0.59891529
Cr       2.93083000       0.02563000       4.22377000      -2.04423575      -0.41380611      -0.03142389
O        0.24279000       0.23435000       1.84821000      -1.50126980      -1.62814535       0.50036593
O        0.16875000       0.03111000       6.65974000      -0.36426768      -1.10556994       0.53702928
O        5.81953000       2.96973000       1.87660000      -0.14195246       0.67819712       0.90987280
O        5.83004000       2.90646000       6.66620000       0.71169726       1.04931373      -0.21461618
O        3.12381000       2.95589000       6.07297000      -0.30957079       0.29052119       0.66891791
O        3.05235000       2.88179000       2.22312000      -1.32074647      -0.06824764       0.89438893
O        2.98981000       5.78972000       6.11713000      -0.25732843      -0.20660690       0.05872346
O        3.00439000       5.89326000       2.39512000      -0.26610098      -0.12490865      -1.06039853
O        1.54923000       4.55790000       4.17302000       0.37391893      -0.71659880       0.44739412
O        4.15282000       1.47189000       4.19583000       1.52844259       0.28717797       0.28876196
O        4.21002000       4.47697000       4.20323000       0.75104903       0.16371555       0.67131742
O        1.56460000       1.52910000       4.29075000      -0.00262503       0.00564688       0.01366005
O        4.55293000       1.35256000       0.06923000       0.56518977       0.23681693      -0.53316399
O        1.39107000       4.44763000       8.45442000       0.58297355      -0.84349950       0.19704837
O        1.46451000       1.60386000       0.03549000       0.68475442       0.66087219      -0.18798353
O        4.46180000       4.17665000       8.38287000       0.98613726       0.88112455      -0.21102231
Zn       4.32682000       1.43223000       2.11932000       0.66780276      -0.32232504      -0.67803647
Zn       1.60765000       4.08705000       6.46330000      -0.91137202       1.06353631      -0.57411415
Zn       1.34322000       1.70265000       2.30757000       1.67672921       0.33611687       0.60812140
Zn       4.43965000       4.50478000       6.43616000       0.97133796      -0.06524984      -0.38413103
Zn       5.65721000       1.47141000       5.45058000       0.66612877      -0.28253488      -0.88730055
Zn       5.69555000       4.59421000       3.04996000       1.23912647      -0.04807652      -0.22101584
Zn       3.04795000       4.32849000       1.00337000      -1.12859385       0.83406594       1.49966688
Zn       2.90618000       1.41737000       7.20148000       0.76152299       0.26586231       0.76343617
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.46002792 magmom=8.0003887 free_energy=-157.47252139 stress="-0.026526816150131156 -0.01000734617634985 0.0007430947340908796 -0.01000734617634985 -0.03173613195941599 0.010363262342268725 0.0007430947340908796 0.010363262342268725 -0.049159434863474946" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.36829000       0.04945000       8.46150000      -0.24426826      -0.12291636       1.98728475
Cr       5.78536000       2.90999000       0.03121000       2.80913807       0.05297357      -0.29681986
Cr       2.84676000       3.06212000       4.20787000       0.90786620      -2.08653767       0.84710018
Cr       2.85421000       5.88499000       4.17424000       0.15337385       0.08469044       0.12841991
O        0.05402000       0.13635000       1.79931000      -0.28747804       0.76483180       0.41252089
O        0.07737000       5.87808000       6.76112000      -0.62641382      -0.08818450      -2.50235801
O        5.87111000       3.06436000       1.84433000       0.51187843      -0.34410829       0.80636028
O        0.04535000       3.04826000       6.65907000      -1.77349803      -1.78776159      -0.68573525
O        3.04559000       2.92960000       6.06449000       0.31725272       0.38317544       0.81557758
O        3.02702000       2.84137000       2.29591000      -0.00966302       0.93605189       0.25934997
O        2.86955000       5.81015000       6.09592000       0.19423751      -0.77514180       0.14243040
O        2.94029000       0.02204000       2.25617000      -0.36934793      -0.32459879       0.74897486
O        1.45319000       4.44263000       4.39404000       0.74118974       0.53051767      -1.37292607
O        4.19906000       1.32172000       4.28979000      -0.29824255       0.56437767      -0.88552079
O        4.30777000       4.31878000       4.26409000      -0.93164771       1.24910505       0.21608956
O        1.53094000       1.52914000       4.25273000      -0.20255000      -0.39399180       0.27802230
O        4.73984000       1.48774000       0.00902000      -1.78381607      -1.44225152      -0.72057296
O        1.54204000       4.47482000       8.46658000      -1.22773688      -0.02553811      -0.34389272
O        1.45976000       1.53495000       8.45431000       0.30089194       0.11610039       0.52045689
O        4.53744000       4.16720000       8.36644000      -0.81691047       2.20885516       0.74447169
Zn       4.33444000       1.48602000       2.06676000       1.21811095      -0.95230743       0.14911740
Zn       1.50212000       4.06234000       6.42764000       1.73223864       2.22810167      -0.25473088
Zn       1.47956000       1.74414000       2.28692000      -1.51562789      -1.37033875      -0.99664071
Zn       4.40583000       4.59262000       6.48608000      -0.35126189      -0.73268844      -1.38831789
Zn       5.67053000       1.41451000       5.46909000       1.05679860       0.63335620      -0.10855495
Zn       5.75088000       4.67959000       3.06470000       0.38730321      -0.97632153       0.44871750
Zn       3.07449000       4.26261000       1.06007000      -0.15130138       1.22685349       0.60834147
Zn       2.98799000       1.39381000       7.24155000       0.25948409       0.44369613       0.44283444
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.71356632 magmom=8.0001062 free_energy=-157.72631078 stress="-0.011045851780787638 0.0008376616925853472 -0.0019288494788152137 0.0008376616925853472 -0.025832931159196205 0.009434835981099345 -0.0019288494788152137 0.009434835981099345 -0.03120777906809911" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.19874000       5.88957000       8.47120000      -1.09460858       1.28086302      -0.37214477
Cr       0.08166000       2.98530000       8.43169000      -0.36264767      -0.63187983       0.97279816
Cr       2.80460000       2.99476000       4.30264000       1.90729088      -2.40192280       1.41490325
Cr       2.77013000       5.82251000       4.14129000       1.75067307       0.81887379       0.90614602
O        5.67688000       0.11408000       1.75050000       1.20809997       0.02748999       1.07138435
O        5.80527000       5.76860000       6.59505000       1.47041266       0.31892925       0.10424955
O        0.12050000       3.08235000       1.94993000      -0.43787078      -1.03271963      -0.56696818
O        5.75581000       2.91360000       6.55885000       0.97868548       1.42162478      -0.05258460
O        3.01789000       2.96040000       6.15263000      -0.05241607      -0.29870973       0.50053725
O        2.95013000       3.01412000       2.50953000       1.07813437      -1.12632324      -1.52700785
O        2.73711000       5.68227000       6.07157000       0.00329378       1.32803346       0.72073008
O        2.78206000       5.90737000       2.24737000      -0.05854624       0.54584746       0.46185579
O        1.51950000       4.31336000       4.32475000      -1.34077508       1.10788633      -0.99787036
O        4.17921000       1.30637000       4.20022000      -0.36258911       0.32577667      -0.11964132
O        4.14372000       4.34912000       4.38177000       0.71730169       1.18212211      -1.33272799
O        1.55687000       1.43638000       4.28154000      -0.71354642       0.05561023      -0.01139224
O        4.69293000       1.46182000       8.31533000       0.01017953       0.22971538       1.67506541
O        1.42355000       4.53806000       8.44807000       1.00916177      -1.40938332       0.19909768
O        1.44041000       1.44355000       8.46033000       0.09316413       0.63811292       0.24453275
O        4.68086000       4.46691000       0.01492000      -0.70744947      -0.76578808      -0.14137773
Zn       4.40857000       1.49430000       2.01492000      -0.45283684       0.90343072       0.57698972
Zn       1.44243000       4.15269000       6.36818000      -0.57182602       0.80172006       0.33690922
Zn       1.56771000       1.71298000       2.21202000      -1.57611869      -1.19440879      -0.94065086
Zn       4.34288000       4.64948000       6.46387000      -0.93062188      -1.96056943      -0.40725061
Zn       5.73871000       1.38498000       5.47375000       0.00015199       0.03253382      -1.35450572
Zn       5.85485000       4.72021000       3.10382000      -0.56804302      -1.49112394       0.46908241
Zn       3.07885000       4.27099000       1.17523000       0.02824455       1.70797597      -1.32098698
Zn       3.10558000       1.38751000       7.31062000      -1.02489800      -0.41371716      -0.50917240
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.63150748 magmom=7.9999118 free_energy=-157.63888478 stress="-0.03266782588792598 0.00782172898874446 -0.008411449720986966 0.00782172898874446 -0.03700239248928629 0.012671045162213866 -0.008411449720986966 0.012671045162213866 -0.01978422760542631" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.88012000       5.89894000       8.47844000       1.55225499       1.30598178      -0.21755364
Cr       0.24856000       3.02019000       8.39683000      -2.61608003      -1.34323568       1.52936896
Cr       2.86332000       2.82781000       4.46224000      -0.14382634       0.35013942      -2.88067845
Cr       2.77469000       5.79752000       4.16415000       0.08024824       0.84779744       0.34821855
O        5.70605000       0.10912000       1.84630000       0.93935592      -0.07662879       0.68395041
O        0.01213000       5.71319000       6.46786000      -0.97931236       0.23586977       1.15719087
O        0.14975000       2.90339000       1.85929000      -0.45607595       0.63866162      -0.34904963
O        5.70199000       2.98415000       6.53661000       0.44938402       0.19021950       0.03015389
O        2.95714000       2.94802000       6.27946000      -0.20983539       0.55415297       0.22552784
O        3.09850000       2.97655000       2.51190000      -0.20539425      -1.15472213      -0.84411191
O        2.64372000       5.81273000       6.15826000       1.10953356      -0.08424440       0.10261551
O        2.63036000       0.04524000       2.35519000       0.69875453      -0.42394429      -1.14919339
O        1.50218000       4.30584000       4.09924000       1.50915474      -0.82977781       2.49506071
O        4.06303000       1.35614000       4.08642000       1.44614940       0.27468614       1.74762856
O        4.06024000       4.54962000       4.26165000       1.46497506      -1.28015191       0.17018677
O        1.54856000       1.36135000       4.33053000      -0.34048474       1.06302199      -0.16481372
O        4.69436000       1.48722000       8.43387000      -0.40312990       0.56594048       0.25311354
O        1.36856000       4.41137000       8.47600000       1.31973103       0.62844597       0.21803326
O        1.34949000       1.43062000       0.00298000       0.87855906      -0.14279705      -0.76385165
O        4.65048000       4.58944000       0.14672000      -0.90476272      -1.90126895      -1.41696077
Zn       4.46218000       1.55044000       1.99861000      -0.81458775       0.76731212       0.87693724
Zn       1.36880000       4.29465000       6.31469000      -0.01569526       0.06815128      -0.45747379
Zn       1.57251000       1.61937000       2.08783000      -0.34926379       0.18330994       0.13444362
Zn       4.23743000       4.61591000       6.41024000       0.42313383      -0.71325150       0.19164957
Zn       5.81511000       1.36690000       5.41666000      -0.51356547       0.60376790      -0.57381161
Zn       0.03932000       4.68179000       3.16109000      -2.04897843      -0.73590890      -1.32771340
Zn       3.08239000       4.36946000       1.24184000      -0.61588344       0.69930738      -0.10942057
Zn       3.17009000       1.35895000       7.34799000      -1.25435856      -0.29083427       0.09055325
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.76901098 magmom=7.9997414 free_energy=-157.78612627 stress="-0.029662104023381843 0.009288108006824811 0.0052905896765411105 0.009288108006824811 -0.03773057547164528 0.0005636428832353612 0.0052905896765411105 0.0005636428832353612 -0.028950127600064407" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77961000       0.03516000       8.47637000       2.07386667      -1.53362463       0.76509261
Cr       0.26680000       2.99192000       8.43590000      -1.47251960       0.96870529      -0.83954738
Cr       2.91615000       2.69490000       4.47417000       0.18981123       3.29049394      -1.02563029
Cr       2.80304000       5.81790000       4.19829000       1.14894155       0.07592860       0.35746904
O        0.03938000       0.13186000       2.00125000      -0.68147604       0.86423462      -0.76044342
O        5.80673000       5.76584000       6.57487000      -0.65632070       0.78183280      -0.75488972
O        0.09298000       2.89276000       1.73243000       0.35728508       1.15021491       2.24937799
O        5.76853000       3.09596000       6.59753000      -0.23543018      -1.24447173      -0.61625450
O        2.85244000       3.02793000       6.31601000       0.27285578      -0.44983774      -0.57618807
O        3.11262000       2.76177000       2.39317000      -1.97880211       1.47115815       0.42224319
O        2.75840000       0.00231000       6.17609000      -0.10739793      -1.32386035      -0.82205371
O        2.67043000       0.01185000       2.38444000       0.81383911       0.42711744       0.00073300
O        1.71177000       4.23951000       4.26864000      -1.60347199       0.24019963      -0.56476075
O        4.14712000       1.39414000       4.30727000       1.09292670      -0.77095182       0.20472813
O        4.20394000       4.54271000       4.16067000       0.40617179      -1.04835221       0.78150071
O        1.55982000       1.48171000       4.32511000      -0.34585416      -0.84432710      -0.52583841
O        4.68409000       1.55186000       0.07628000      -1.36009917      -0.03032162      -1.33129889
O        1.47154000       4.37160000       0.04669000      -0.71063410       0.44798189      -0.35058734
O        1.35571000       1.46831000       8.38731000       0.84932704      -0.44592420      -0.02181106
O        4.51606000       4.39482000       8.48702000       0.59905962       0.71156310       0.17373044
Zn       4.48165000       1.63066000       2.02977000       0.84201265      -1.59893130       0.69026290
Zn       1.30650000       4.41835000       6.25408000       0.45382876       0.07384578       0.58021172
Zn       1.55181000       1.54579000       1.97994000      -0.16839980       0.12910428       0.15012284
Zn       4.16513000       4.54105000       6.37744000       1.12520897      -0.67472592       0.65016161
Zn       5.85543000       1.37692000       5.34329000      -0.58252181       0.58914533       1.04823422
Zn       0.01599000       4.58814000       3.16422000       0.11421702      -1.20462466       0.00499892
Zn       3.06170000       4.48563000       1.28591000       0.11032396      -1.43280972      -0.72474683
Zn       3.16000000       1.33153000       7.38465000      -0.54674834       1.38123723       0.83518306
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.8699718 magmom=7.9999395 free_energy=-157.87827653 stress="-0.016676469474794123 -0.010072055296838845 -0.005402353596745232 -0.010072055296838845 -0.013421000638034027 -0.0012258670139745932 -0.005402353596745232 -0.0012258670139745932 -0.040535596560865764" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78653000       5.90864000       0.01397000       1.38394779      -0.11253686      -0.37029140
Cr       0.20120000       3.00916000       8.44809000      -1.39641473      -0.59407165       0.09289275
Cr       2.96212000       2.73628000       4.39909000       0.23825126       2.02803439      -0.99499783
Cr       2.90240000       5.83366000       4.24457000       0.86810470      -0.43408061       0.04420151
O        0.06973000       0.26045000       1.90924000      -0.75572504      -1.20440044       0.72212335
O        5.60008000       0.05331000       6.68034000       1.02972761      -1.18998386      -1.18997349
O        0.08609000       3.11475000       1.86822000      -0.40411420      -1.71047240      -0.93363067
O        5.83454000       2.97664000       6.63359000      -0.09151038       0.77126373      -1.01406590
O        2.81866000       2.97517000       6.20062000       0.26756297      -0.69316105       0.37352266
O        2.83846000       2.81172000       2.34654000       1.62909643       0.25515972       0.38599074
O        2.84772000       5.81174000       6.06557000      -0.84976936       0.56912808       1.84173887
O        2.91914000       0.06421000       2.46065000       0.45821447       0.44394851      -1.21066410
O        1.71521000       4.28154000       4.33693000      -1.21694605       0.64504577      -1.34916094
O        4.26830000       1.31345000       4.52331000      -1.91510051       0.54525101      -2.27300412
O        4.33254000       4.35002000       4.24229000      -1.04149808      -0.09713211       0.54768131
O        1.59055000       1.48391000       4.23386000      -0.03991919      -1.05085428       0.14952554
O        4.57558000       1.51032000       0.00380000       0.96681917       0.29754119       1.54256474
O        1.39643000       4.42522000       0.03256000       0.17456315       1.08846781      -0.45195289
O        1.36162000       1.47391000       8.27100000      -0.32852449      -0.08907349       1.33943936
O        4.57971000       4.38398000       8.37781000      -0.49856240       0.31958312       1.47256468
Zn       4.51966000       1.64290000       2.10323000      -0.76941593       0.25479988       0.27365698
Zn       1.26992000       4.53205000       6.22766000      -0.61460799      -0.22293816       1.17853941
Zn       1.52923000       1.49235000       1.89567000       0.34420404       0.30856298       0.38758675
Zn       4.15746000       4.43551000       6.37348000       1.52540730      -0.59703429       0.51470676
Zn       5.88151000       1.42143000       5.33455000       1.53842416       0.60384290       1.24772917
Zn       5.87948000       4.44396000       3.15524000       0.76821196       0.99294709       0.19907671
Zn       3.04157000       4.51655000       1.29998000      -0.02702066      -1.40595840      -1.06608316
Zn       3.11183000       1.36494000       7.42997000      -1.24340599       0.27812141      -1.45971681
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.19603986 magmom=7.9999087 free_energy=-158.20263906 stress="-0.018012043582055496 -0.014389545703449576 -0.0006617688001654805 -0.014389545703449576 -0.032170042909666206 -0.008282979234445213 -0.0006617688001654805 -0.008282979234445213 -0.02434860321486973" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86352000       5.87360000       0.01975000      -0.70457963       1.94409724       0.07580581
Cr       0.06363000       3.02280000       8.44314000      -1.02547541      -0.95452133       0.07922572
Cr       2.99202000       2.87655000       4.25861000      -3.19707591      -1.75634410       0.29146483
Cr       3.03873000       5.82155000       4.29134000      -2.54844913       0.02099938      -0.77431058
O        5.83749000       0.10773000       1.89370000       0.97414903      -0.47525163       0.71973792
O        5.59948000       0.01347000       6.62397000       0.03814739      -0.35052800      -0.46849093
O        0.02076000       3.00230000       1.81714000       0.24888932      -0.34585106       0.70809809
O        0.01955000       2.99631000       6.57317000      -0.28190712       1.00230146      -0.11032210
O        2.84062000       2.80863000       6.09279000      -0.15817961       1.27876594       0.55382098
O        2.83398000       2.94755000       2.38934000       0.32078007      -0.52962980      -0.56371276
O        2.78623000       5.78302000       6.22565000       0.56010468      -0.38542660      -0.35432144
O        3.25189000       0.19399000       2.38212000      -1.52400131      -1.52413875      -0.25134867
O        1.57338000       4.47200000       4.16322000       1.39566964      -0.66071182       1.22893345
O        4.11036000       1.38707000       4.35065000       3.33206458       1.23425979       0.24528608
O        4.25816000       4.17631000       4.40236000       1.73920225       2.13699084      -1.19648887
O        1.65126000       1.29757000       4.16219000      -0.57614219       0.76772404       0.04622207
O        4.63652000       1.48695000       0.13412000      -1.24465519       0.57439431      -1.23003401
O        1.26418000       4.59097000       8.44214000       1.60975202      -1.18253885       0.47307111
O        1.25343000       1.48235000       8.39470000       1.18900001       0.31311007      -0.13508481
O        4.58807000       4.47917000       0.05860000      -0.86845094      -1.19550902      -0.60817647
Zn       4.52413000       1.65855000       2.19834000      -0.21363454      -0.27178420      -0.13583173
Zn       1.20343000       4.63710000       6.25506000       0.44849580      -0.73530917      -0.50171744
Zn       1.52633000       1.45323000       1.84173000       0.66134167      -0.26753892       1.91385061
Zn       4.22867000       4.29348000       6.40128000       0.08318803       0.39282534       1.10430612
Zn       0.08992000       1.49568000       5.38773000       0.11089154      -0.47248404      -0.47873699
Zn       0.01360000       4.35037000       3.15573000      -0.55846944       1.00148146      -0.48991725
Zn       3.02503000       4.47191000       1.26122000      -0.11724390       0.73569093      -0.35991460
Zn       3.00793000       1.42036000       7.41222000       0.30658829      -0.29507352       0.21858585
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.1264779 magmom=8.0006399 free_energy=-158.14561623 stress="-0.01378353246034334 -0.0014492022414112112 0.011456553810424944 -0.0014492022414112112 -0.021902644499005287 -0.009971128384099812 0.011456553810424944 -0.009971128384099812 -0.01712187301566197" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00940000       0.00129000       0.04055000      -0.68083737      -0.13761083       0.02622586
Cr       5.76431000       3.00807000       8.44111000       1.85219320       0.32559277       0.53089093
Cr       2.88669000       2.95089000       4.16218000       0.81897699      -0.64198440       1.91067341
Cr       3.04999000       5.82750000       4.29207000       1.11877652       1.71677602      -0.33875245
O        0.01246000       5.77172000       1.90098000       0.44317248       1.61740664      -0.41802516
O        5.62922000       5.85739000       6.55320000      -0.54430801       1.36947708       0.60660012
O        0.04867000       2.77465000       1.82748000       0.75791064       1.33502364       0.75257548
O        0.01555000       3.15702000       6.50790000       0.46730295      -1.54355250       0.39275365
O        2.82144000       2.86924000       6.01897000       0.03231267       0.32578196       0.61401875
O        2.94314000       2.98036000       2.36708000      -0.66030712      -0.83707141      -1.13203364
O        2.84700000       5.70297000       6.32747000       0.48728743       0.23343872      -1.09283276
O        3.25821000       0.07592000       2.26443000      -1.11473340       0.96517367       1.04409885
O        1.69475000       4.53616000       4.17932000      -1.00800498      -1.91138880       0.11155946
O        4.34603000       1.61443000       4.21110000      -0.20707051      -0.75938100       1.13589265
O        4.34346000       4.31879000       4.31425000      -0.60198374       0.36485392      -0.05280780
O        1.67536000       1.26693000       4.12010000      -0.40662999       1.46164625       0.10338916
O        4.55027000       1.56461000       0.04798000      -0.73624358      -0.87331923      -0.40109587
O        1.35666000       4.55829000       8.46541000      -0.54378914      -0.62429784       0.02067902
O        1.27087000       1.50518000       8.46493000       0.07924800       0.13809634      -0.81768898
O        4.53005000       4.43773000       0.10576000       0.73616918      -0.37136138      -1.09071663
Zn       4.50551000       1.65168000       2.28188000      -0.26264627      -1.68104681      -0.83995832
Zn       1.17238000       4.69529000       6.26223000       2.24305700      -0.91793495      -0.37470422
Zn       1.56255000       1.40081000       1.89141000       0.71322485      -0.51387607       1.68293109
Zn       4.29951000       4.17602000       6.47688000      -1.71594452       1.51056425      -0.61654125
Zn       0.18652000       1.54942000       5.42418000      -0.61223723      -0.46831768      -0.59798182
Zn       0.00922000       4.31926000       3.14661000       0.13654961      -0.05664697      -0.18870251
Zn       2.99163000       4.45826000       1.20384000      -1.07299768       0.35535253      -0.70138971
Zn       2.91739000       1.46115000       7.39256000       0.28155203      -0.38139390      -0.26905731
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.36607363 magmom=8.0001196 free_energy=-157.36982604 stress="-0.015432634379381902 0.017122083685319495 -7.263099366778628e-05 0.017122083685319495 -0.02505549840688326 -0.009599125620944775 -7.263099366778628e-05 -0.009599125620944775 -0.040167687996761466" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87908000       0.02935000       0.06260000      -0.19335557      -0.64716772      -3.12926533
Cr       5.69465000       2.96611000       8.47147000       3.62932905      -1.62670392       0.83012423
Cr       2.83111000       2.96704000       4.17949000       3.38285001       0.20853408      -0.48744700
Cr       3.07581000       0.00671000       4.26204000       0.43658508       0.44001165       0.88063124
O        0.16361000       5.82041000       1.78932000      -0.91585633       0.69190394       2.69300913
O        5.62613000       0.11033000       6.66457000       1.11811719      -1.07620866      -0.62027861
O        0.21673000       2.81539000       1.97127000      -1.23421776      -0.74693880      -1.45305583
O        0.06303000       3.07748000       6.57101000      -0.12766561       0.80377378       0.17648110
O        2.77790000       3.01159000       5.98868000       0.50571507      -0.85639552       1.76736296
O        2.95849000       2.85307000       2.25670000       0.34339333       0.53269427       0.19087275
O        3.02679000       5.70007000       6.13306000      -1.19506863       1.35099744       0.59992177
O        2.97378000       0.05803000       2.39246000       1.34762051      -0.37901082      -1.23980179
O        1.75112000       4.39204000       4.22960000      -2.42376520       1.66864390      -0.71144445
O        4.50971000       1.67417000       4.30527000      -1.80808572      -0.77894559      -0.29722078
O        4.29887000       4.59687000       4.16353000       0.59163032      -1.38153126       0.09101627
O        1.71759000       1.49333000       4.14232000      -0.80250930      -1.24039997       0.74218634
O        4.45787000       1.58050000       8.33007000       0.67094775      -0.03539976       1.63124306
O        1.31774000       4.39345000       8.49260000      -0.73185308       0.56410454      -0.77187464
O        1.22217000       1.49525000       8.36424000       0.05926114      -0.20080918       0.88918509
O        4.57440000       4.40079000       8.44727000      -1.64513450       1.47947049       1.36309760
Zn       4.48242000       1.56482000       2.32981000       0.99407222      -0.29147767      -0.56335127
Zn       1.24683000       4.70756000       6.25484000       0.47583368      -0.39218551       0.54323369
Zn       1.63277000       1.32148000       2.03141000      -1.31063198       1.36492220      -0.65067017
Zn       4.28964000       4.13374000       6.53105000      -0.58200621       1.18883248      -1.38094051
Zn       0.25503000       1.57543000       5.43675000      -0.70962289      -0.68533466      -0.21335182
Zn       0.00453000       4.29142000       3.11002000       0.28828807       0.72719435       0.14854124
Zn       2.90732000       4.46950000       1.11273000      -0.06182942      -0.39736624       0.21741065
Zn       2.83818000       1.47976000       7.34443000      -0.10204124      -0.28520782      -1.24561493
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.72134389 magmom=8.0000321 free_energy=-157.73777416 stress="-0.028086746214990084 -0.005428328204949925 0.005493823050298252 -0.005428328204949925 -0.030169951815839154 -0.0036457009009927006 0.005493823050298252 -0.0036457009009927006 -0.041630246431068135" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84852000       0.02110000       8.45777000      -2.15181646      -0.53885526       1.38336058
Cr       5.82955000       2.85596000       0.05913000      -1.38865902       1.23484708      -1.04464648
Cr       2.94625000       2.99061000       4.20472000      -0.20852359       2.66806869      -0.13523609
Cr       3.14107000       0.14521000       4.25402000      -1.50231328      -1.24166391      -0.70508980
O        0.09012000       0.14021000       1.94525000      -0.75545469      -0.88626855      -0.35392696
O        5.85397000       0.08202000       6.67760000      -0.34141320      -0.38943236      -1.89740945
O        0.16340000       2.76093000       1.85277000      -0.07883993       0.63401314       1.24313122
O        0.06467000       3.07073000       6.67972000      -0.96930148       0.16440992      -1.15958771
O        2.78753000       3.04627000       6.17710000      -0.26282409       0.66531291      -0.45744082
O        3.02311000       2.80873000       2.23092000      -0.00174297       0.10638385       0.15878371
O        3.02267000       0.03441000       6.01928000      -0.41348831      -1.43851362       1.83046709
O        2.92675000       5.88132000       2.40490000       0.63338637       0.05095791      -0.63647343
O        1.48637000       4.45072000       4.18749000       2.02672597       0.10626787       1.24235135
O        4.31233000       1.55005000       4.40032000       1.13774762       0.40827112      -0.59471273
O        4.27805000       4.60516000       4.06009000       0.15175967      -1.64426213       1.26708533
O        1.69378000       1.61046000       4.28903000       0.26484024      -1.31181706      -1.11617940
O        4.50652000       1.53460000       8.42741000      -0.27798863      -0.14597645       0.16381877
O        1.11889000       4.38332000       8.39470000       2.08604307       0.58647672       1.07162780
O        1.16919000       1.43900000       8.40116000       2.11370779      -0.17907833       0.46661505
O        4.43184000       4.56204000       0.03200000       0.92652843      -0.47880937      -0.19079439
Zn       4.50830000       1.44099000       2.33774000       0.37358024       0.00370193      -1.06207991
Zn       1.36931000       4.68637000       6.26826000       0.17568851      -1.38772172      -0.58553279
Zn       1.63989000       1.31156000       2.16160000      -1.18472830       1.47271337      -0.51692728
Zn       4.24419000       4.16360000       6.51890000       1.10688921       1.14601734      -0.03855533
Zn       0.27727000       1.57242000       5.44284000      -1.60709569       0.16854261       0.70583399
Zn       0.01316000       4.29319000       3.06836000      -0.24448784       0.71175932      -0.73458875
Zn       2.79906000       4.46050000       1.01518000      -0.32210235      -0.62578497       0.66528985
Zn       2.75695000       1.48326000       7.23265000       0.71388270       0.14043993       1.03081657
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.50885791 magmom=7.9997375 free_energy=-157.51130126 stress="-0.040492309885040115 -0.0012875344723042908 0.001760576851128647 -0.0012875344723042908 -0.04755133016605806 -0.0022699176812254734 0.001760576851128647 -0.0022699176812254734 -0.013078772307598012" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72402000       5.90270000       8.41087000       1.11442632       0.12020324       0.38041864
Cr       0.05982000       2.78537000       0.06973000      -1.34487191       2.36265644      -1.37564283
Cr       3.05029000       3.13561000       4.21455000      -2.98148386      -2.32981560      -0.41688407
Cr       3.11718000       0.16459000       4.22056000      -1.49508429      -1.70724434       0.55133365
O        5.83321000       0.11592000       2.03070000       2.00644750      -1.44282718      -1.01157910
O        0.08890000       5.86015000       6.45103000      -1.31952147       0.16631383       1.57245479
O        0.02275000       2.82729000       1.88186000       0.69591006      -0.29947049       1.02815813
O        5.78821000       3.09713000       6.65378000       0.62630958      -0.72970898      -0.02215599
O        2.75953000       3.15233000       6.23422000       0.19671528      -1.21039408      -0.73714425
O        3.09200000       2.83969000       2.33282000      -0.43247302       0.10209816      -0.05810404
O        2.95195000       0.01353000       6.11508000       1.11671938      -1.00925462      -0.29009728
O        3.07230000       5.79150000       2.35073000      -0.69076369       0.85926580       0.50022503
O        1.58212000       4.50122000       4.28948000       0.72066403      -0.06307095      -1.44535689
O        4.26985000       1.57720000       4.40048000       1.44320497       0.27397502      -0.12229989
O        4.23508000       4.36429000       4.19542000       2.37432791       2.28546576       0.35603213
O        1.76080000       1.53758000       4.25674000      -0.44188002       0.59598594       0.11782829
O        4.56339000       1.46309000       0.07826000      -0.36138562       0.45733036      -0.97343788
O        1.15852000       4.49971000       8.48004000      -0.26739362      -1.03452650      -0.47942096
O        1.39975000       1.41515000       0.05556000      -0.87492968      -0.29242835       0.33241783
O        4.44001000       4.62512000       0.08008000      -0.19828857      -1.21702370      -0.52079749
Zn       4.53035000       1.33338000       2.29298000      -1.67339420       1.86766347      -0.45346358
Zn       1.50236000       4.59418000       6.26393000      -1.58877839      -0.46950698       0.68829192
Zn       1.58008000       1.37686000       2.25613000      -0.31830964      -0.04229580      -0.94042109
Zn       4.25508000       4.26336000       6.50424000       1.24098709       1.50508516       0.39641213
Zn       0.22318000       1.57454000       5.48258000      -0.46491322       0.33640762      -0.47995938
Zn       0.01988000       4.34055000       2.99552000       0.41833546       0.71843985       0.75142752
Zn       2.68506000       4.41932000       0.95769000       1.73373089      -0.20613402       1.57386283
Zn       2.70766000       1.50364000       7.17050000       0.76569275       0.40281094       1.07790185
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.39835368 magmom=7.9999346 free_energy=-157.40233329 stress="-0.017102328940687035 0.004374778541269799 0.0020330181128055567 0.004374778541269799 -0.04595671126647363 7.563516932327466e-05 0.0020330181128055567 7.563516932327466e-05 -0.034294272046339426" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66283000       5.89895000       8.41203000       2.02181952      -0.24817343       1.43881346
Cr       0.10857000       2.80374000       8.49030000      -1.89651620       2.24939854       1.52815647
Cr       3.03501000       3.18048000       4.18993000       3.02969353      -3.60315118       0.83877349
Cr       3.00311000       0.05384000       4.21870000       2.10289443       1.26718015       0.95165673
O        0.16472000       5.84438000       1.85044000      -0.54204744       1.68707597      -0.46417024
O        5.82991000       5.79001000       6.54098000       1.33182120       0.52149595       0.08235435
O        5.87237000       2.81676000       1.99834000       0.23993250      -1.01266340      -0.98914687
O        5.74951000       2.99571000       6.68595000       0.88273984       0.18561203      -0.23356979
O        2.79455000       3.03286000       6.11781000       0.28316591       0.61202901       0.02878299
O        3.04105000       2.91537000       2.43417000      -0.48376478       0.43143907      -1.96417686
O        3.06675000       5.75950000       6.12300000      -1.44814500       2.15043973       0.52035054
O        3.09201000       5.89252000       2.38973000      -0.10827930      -0.32811415      -0.87938438
O        1.82094000       4.51059000       4.15811000      -2.96794688       0.74301780      -0.10332962
O        4.43511000       1.70608000       4.35961000      -0.89546634      -1.04239864      -0.79448733
O        4.46592000       4.45376000       4.41913000      -0.79825994       0.44944910      -1.28496743
O        1.80585000       1.51357000       4.25378000      -1.08465808       0.02989321       0.98116864
O        4.59540000       1.45568000       0.02208000      -0.84268123       0.01998182      -0.21242044
O        1.09041000       4.43659000       0.00262000       1.28709843      -0.68217983      -0.64132469
O        1.43311000       1.44367000       0.20219000       0.05108524      -0.13200393      -1.61252497
O        4.48151000       4.45819000       0.01036000      -1.27237467      -0.80866229       0.57781005
Zn       4.48416000       1.31411000       2.22830000       0.74194790       1.01562824       0.19168684
Zn       1.54024000       4.48366000       6.28749000      -1.75239348       0.41925087       0.56753095
Zn       1.50496000       1.43694000       2.29560000      -0.32464162       0.02661965      -0.95412090
Zn       4.33467000       4.42427000       6.50433000       0.73484023      -1.16866670      -0.19326611
Zn       0.13611000       1.58303000       5.50125000      -0.21929162      -0.92261536      -1.18475346
Zn       0.03954000       4.41605000       2.97428000      -0.38045482      -0.70194331       1.58138890
Zn       2.66654000       4.36786000       0.99509000       1.72142452       0.22904024       1.17867370
Zn       2.70484000       1.53692000       7.17230000       0.58845814      -1.38697915       1.04449598
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.72694939 magmom=8.0000711 free_energy=-157.73892154 stress="0.00020021743909845975 0.004711492872883644 0.001545156905837182 0.004711492872883644 -0.019507287445246938 -0.005262694368733108 0.001545156905837182 -0.005262694368733108 -0.05834914684582071" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70098000       5.88791000       8.48445000      -0.19416001      -0.04683778      -1.65405408
Cr       0.05641000       2.86623000       0.01089000      -1.91766935      -0.78936865       0.12542862
Cr       3.13307000       3.05515000       4.18238000      -0.62666626      -0.50285302      -0.59322072
Cr       2.99768000       5.89925000       4.27240000       0.07123238       1.65268464      -0.50308553
O        0.26325000       0.02561000       1.64111000      -0.42616602      -1.18883817       3.80963556
O        0.03693000       5.86020000       6.69480000       0.62691238       0.03871144      -1.69113432
O        5.87342000       2.68262000       1.90236000      -0.66603500       2.11582851       0.66566318
O        0.01194000       2.96547000       6.67606000      -0.36316602       0.75240828      -1.01127482
O        2.94185000       2.99145000       5.97626000       0.02589854       1.47249401       1.49651911
O        2.91600000       3.01763000       2.33225000       0.23684931      -1.83105273       1.26834476
O        2.97256000       0.02562000       6.19172000       0.08563454      -2.06222579      -0.76621205
O        3.03741000       0.07488000       2.29760000      -0.15301983       0.11546661       0.10411425
O        1.68789000       4.56527000       4.00375000       0.83439695      -0.85062395       1.78876953
O        4.37106000       1.62804000       4.18580000       0.24241509      -0.64016442       0.42412435
O        4.55868000       4.63279000       4.39283000      -1.44087524      -1.03731386      -0.65919987
O        1.69784000       1.50347000       4.38894000       0.11861643       0.13603705      -1.42460246
O        4.50895000       1.43487000       8.39813000      -0.01346367      -0.37880041       0.43061646
O        1.19014000       4.30315000       8.36870000       1.48711089       1.36718336       0.93929734
O        1.35345000       1.52446000       0.03175000      -0.32868686      -0.36847743      -0.27165331
O        4.41182000       4.23312000       0.04879000       1.01911851       1.20133579      -0.26259159
Zn       4.46374000       1.34916000       2.16608000      -0.40414751       0.43297901      -0.65429801
Zn       1.47734000       4.39770000       6.34632000       0.27104021       0.37225155      -0.44000542
Zn       1.43163000       1.49008000       2.29172000       1.73597604      -0.38877423       0.26190305
Zn       4.44343000       4.53527000       6.48984000      -0.60258562      -0.68365018      -0.40884358
Zn       0.03838000       1.54764000       5.45828000      -0.06454764      -0.77475542      -0.62067282
Zn       0.04474000       4.46034000       3.02607000      -0.26227176      -0.50323795      -0.54460877
Zn       2.74400000       4.33903000       1.09995000       0.10712672       1.60286906      -0.77994635
Zn       2.74022000       1.51128000       7.22563000       0.60113279       0.78672467       0.97098748
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.32554499 magmom=8.0001924 free_energy=-158.33228495 stress="-0.013728812819036738 0.005607148508704541 -0.006775506638325302 0.005607148508704541 -0.023876330776128128 0.004479779817543572 -0.006775506638325302 0.004479779817543572 -0.028575284319864672" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75069000       5.88232000       0.00992000       2.33235832      -0.42451151      -0.03602086
Cr       5.80492000       2.90163000       0.02846000       1.61776991       0.25679341      -1.39070241
Cr       3.18952000       2.91411000       4.17579000      -2.39305363       1.85465077       1.98218443
Cr       2.99213000       5.90922000       4.28945000      -1.57005853      -0.05287767      -1.38916733
O        0.18385000       5.87195000       1.89115000      -0.61238987       1.90843551      -1.44171100
O        0.22672000       0.03648000       6.63708000      -1.56788474      -1.07481932      -0.33800957
O        5.78653000       2.89633000       1.90388000       0.02733022      -0.93538099       0.37656802
O        0.05545000       3.06540000       6.50578000      -1.48035640      -0.57631546       0.45126398
O        3.12615000       3.21720000       6.03102000      -0.19680261      -1.70595593       0.70504628
O        2.87302000       2.82382000       2.39973000       0.48603750       1.11237097      -1.70830278
O        2.86460000       5.82514000       6.10160000       0.85259824       0.81318530       1.28207654
O        2.95163000       0.13897000       2.26411000       0.23473909      -0.70675359       0.17194637
O        1.68487000       4.52067000       4.20293000      -0.12942200      -0.95643920      -0.05820247
O        4.29507000       1.42207000       4.11999000       1.63313645       0.30612741       1.12846032
O        4.32069000       4.61985000       4.19480000       0.79942504      -1.37198871      -0.24235220
O        1.67913000       1.48597000       4.28687000       0.19925300       0.12702999       0.37899579
O        4.47436000       1.32254000       8.36421000      -0.37319141       0.88785594       0.69587595
O        1.44654000       4.34106000       8.42533000      -2.12048346       0.01465238       0.07944989
O        1.15174000       1.54271000       8.31683000       0.38295680      -0.36147444       1.27587873
O        4.55080000       4.28499000       0.06263000      -0.45875504       1.09418342      -0.29491468
Zn       4.42988000       1.41172000       2.07472000       0.01476896      -0.18616709      -0.45998834
Zn       1.43373000       4.33343000       6.37649000       1.57279431       0.67088718      -0.80161889
Zn       1.43444000       1.52695000       2.29068000      -0.64002801      -0.67632230      -0.52388940
Zn       4.52204000       4.59230000       6.45512000      -0.36329606      -0.30610781      -0.66060164
Zn       5.82521000       1.47880000       5.38251000       0.74766673       0.32039815      -0.16456658
Zn       0.03840000       4.46931000       3.06100000       0.45851434      -0.78198704       1.23927706
Zn       2.83777000       4.38259000       1.18611000       0.47804156       0.44261077       0.53485804
Zn       2.80909000       1.50690000       7.31743000       0.06833130       0.30791985      -0.79183328
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.74942976 magmom=8.0000536 free_energy=-158.76527247 stress="-0.03094886670811668 -0.007733725164341133 -0.007765848869887592 -0.007733725164341133 -0.030574388156744226 -0.0015552474475353424 -0.007765848869887592 -0.0015552474475353424 -0.01573515763662303" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03674000       5.85595000       0.00583000      -0.28149415       1.09202884       0.38015299
Cr       5.75879000       2.95425000       8.46168000       0.07962844      -0.02522901       0.01751469
Cr       3.10749000       2.88169000       4.26031000      -0.64353888       0.67942226       0.76059235
Cr       2.89920000       5.90310000       4.23365000       1.28682487      -1.10659714       0.18764394
O        5.85982000       0.17750000       1.93654000       0.74607197      -1.00140249       0.36684193
O        0.11505000       5.83637000       6.53720000       0.62311861       0.42236617      -0.06381538
O        5.73942000       2.95847000       1.92999000       0.88477205      -0.59392621      -0.15659954
O        5.74056000       3.06608000       6.45341000       1.05950561      -0.47697644       0.40047897
O        3.20472000       3.10034000       6.18150000      -1.19934926      -0.62639352      -0.06981257
O        2.96503000       2.79714000       2.32268000      -0.42046576       0.08011771      -0.54553195
O        2.97891000       5.81696000       6.12166000       0.02257443       0.39664176       0.60060435
O        2.89057000       0.08299000       2.33147000      -0.28479857       0.48047825       0.06413952
O        1.74542000       4.37426000       4.36298000      -1.79844545      -0.20464651      -1.30542124
O        4.35407000       1.29284000       4.24400000      -1.72036004       0.74336186      -1.41088421
O        4.14731000       4.36847000       3.99364000       1.43968303       0.55596654       0.65107898
O        1.73326000       1.49618000       4.26654000      -0.96806414       0.30761106       0.79995498
O        4.46883000       1.36580000       8.45835000      -0.06019426       0.56039712      -0.22015410
O        1.30148000       4.38031000       0.04323000       0.63558194       0.05203560      -0.18324495
O        1.03938000       1.48856000       8.37320000       2.80409559      -0.13201172      -0.26706282
O        4.64548000       4.54681000       0.03191000      -1.69218783      -0.74541761       0.29758140
Zn       4.39641000       1.45950000       1.96484000      -0.74888906       0.03314682       0.77726027
Zn       1.46518000       4.30112000       6.37313000       0.87770229       0.05390285       0.22638549
Zn       1.41560000       1.52961000       2.25585000      -0.49895160       0.32978335      -0.72069288
Zn       4.56769000       4.62849000       6.39233000      -2.07445137      -0.79016118      -0.61414056
Zn       5.78359000       1.42977000       5.31954000       1.88237637       0.56582652       1.31540743
Zn       0.05013000       4.44974000       3.13160000       0.36169260       0.30012304       0.04760982
Zn       2.93907000       4.45358000       1.27294000      -0.08792906      -0.65533875      -0.93183592
Zn       2.87896000       1.52508000       7.37058000      -0.22450837      -0.29510918      -0.40405099
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.36098538 magmom=7.9995343 free_energy=-158.37135703 stress="-0.022516672819746092 -0.0012117238853670334 -0.002828420026337212 -0.0012117238853670334 -0.02119319091240106 0.008145636018258394 -0.002828420026337212 0.008145636018258394 -0.028977545738258222" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.18716000       5.87458000       0.01515000      -2.55426756       1.51548288      -0.19996567
Cr       5.75031000       3.00080000       8.41547000       0.24515975      -0.49702114       1.08069831
Cr       2.98498000       2.87611000       4.38695000      -0.27725609      -0.85827984      -2.28082510
Cr       2.86511000       5.84922000       4.20842000       0.38258007      -0.30721966       1.85112595
O        5.81639000       0.19344000       1.93675000       0.34762859      -1.10493534       0.42281311
O        0.12497000       5.80534000       6.50887000       0.84954471      -0.12849988       0.50186692
O        5.86337000       2.90920000       1.81942000      -0.06772103       0.74536498       0.71083357
O        5.72800000       2.96354000       6.58002000       0.47396228       0.83794856      -0.97696826
O        3.02700000       2.89412000       6.19061000      -0.15496902       2.14091369      -0.09628789
O        2.96011000       2.83118000       2.20412000      -0.93213901      -0.67168258       0.94300466
O        3.07345000       5.88517000       6.18328000      -0.97255362      -1.11699260      -0.50489297
O        2.77948000       0.09184000       2.42288000      -0.28315371       0.22600290      -1.74835029
O        1.57663000       4.23248000       4.26017000       0.76149475       1.14440933       1.00729197
O        4.14863000       1.35432000       4.17644000       1.69813432       0.35930189       0.37154433
O        4.16977000       4.25202000       3.96904000       0.09379729       0.94316157       1.31577589
O        1.65724000       1.48508000       4.40237000      -0.38195188      -0.02153178      -0.95478755
O        4.54248000       1.56658000       8.46776000       0.25728925      -0.71751990      -0.60768902
O        1.19857000       4.40066000       0.11469000       1.70812158      -0.25579142      -0.24219981
O        1.30837000       1.50008000       8.43245000      -0.29905850      -0.08511354       0.06656998
O        4.48312000       4.63305000       0.03902000       0.96658653      -0.66409138      -0.71416256
Zn       4.32778000       1.50505000       1.90629000      -0.22415469      -0.19643762       1.46339320
Zn       1.54540000       4.28019000       6.37349000      -0.17707749       0.70366972      -0.00240912
Zn       1.37108000       1.54463000       2.18399000       0.46910134       0.50774494      -0.04393347
Zn       4.51052000       4.61930000       6.30223000      -0.44935560      -0.92662599       0.33013618
Zn       5.82470000       1.41020000       5.31714000      -0.42865526       0.27026663       0.13226662
Zn       0.07594000       4.43995000       3.19823000      -0.91862725      -0.06234121      -1.59644320
Zn       3.03825000       4.49166000       1.31744000      -0.16664594      -0.37102276      -0.66020907
Zn       2.93004000       1.51829000       7.40144000       0.03418620      -1.40916045       0.43180332
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.10221214 magmom=7.9999483 free_energy=-158.11062783 stress="-0.025882779957988513 0.009571589767888841 0.004514074788077197 0.009571589767888841 -0.023608911694837285 -0.0010383114248473748 0.004514074788077197 -0.0010383114248473748 -0.029619831249506148" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.20900000       0.05799000       0.01582000      -0.54379079      -0.44820925      -0.09504238
Cr       5.78396000       3.06362000       8.43964000       2.34744424       0.80928577      -0.03738664
Cr       2.83270000       2.81642000       4.37130000       0.81426925       0.44675008      -1.96056979
Cr       2.86814000       5.78963000       4.25801000      -0.70280197       1.57257517      -1.33576012
O        5.86786000       5.87211000       1.93437000      -0.96819440       1.72950789      -0.69711594
O        0.30149000       5.80657000       6.62783000      -1.33761739       0.13704346      -0.50187979
O        0.06197000       2.98965000       1.77833000      -1.52427090      -0.25412840       1.25913918
O        5.86718000       3.00021000       6.59091000      -0.14382224       0.45144853      -0.92939691
O        2.85023000       3.01412000       6.16571000       1.92904655      -2.05454622       1.04264698
O        2.77348000       2.80314000       2.31666000       1.37879484       1.53001511       0.49902093
O        2.95668000       5.78797000       6.11138000       0.25698993       1.20858398       1.20513856
O        2.65102000       0.11948000       2.36976000       1.39164934      -0.56857041      -0.05888512
O        1.60332000       4.29950000       4.28950000      -0.14768383       0.24794792      -0.40812936
O        4.10283000       1.48913000       4.16260000       1.29827667      -0.73746039       0.77749940
O        4.19685000       4.37765000       4.24922000       0.78011265      -0.55621377      -0.78619474
O        1.56167000       1.39654000       4.36596000      -0.05490943      -0.09103677      -0.81983193
O        4.66904000       1.61550000       8.34851000      -0.83007138      -1.71663064       1.00390522
O        1.36602000       4.42931000       0.08365000       0.11523290      -0.05492350      -0.54819507
O        1.47920000       1.49454000       0.04645000      -1.38533099      -0.12324250      -0.04795416
O        4.52905000       4.51567000       8.41972000       0.26173546       0.23299062       0.00662135
Zn       4.23389000       1.54792000       1.91820000       0.55023444      -0.61986505       0.43216881
Zn       1.61062000       4.30715000       6.39240000      -2.38821439       1.50667574       1.48315183
Zn       1.34089000       1.58527000       2.09825000      -0.47736799      -1.08962627       0.55686626
Zn       4.41598000       4.54584000       6.21975000       1.77413416      -0.82195579       1.29487062
Zn       5.85570000       1.40537000       5.34502000      -0.87352409       0.28417294       0.79386459
Zn       0.05437000       4.42664000       3.17755000      -0.71535091      -0.31041811      -0.28332850
Zn       3.13023000       4.49781000       1.32407000      -0.77871104      -0.55512478      -0.66843284
Zn       2.99249000       1.43887000       7.44091000      -0.02625873      -0.15504538      -1.17679045
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.12746134 magmom=8.0004596 free_energy=-157.14543002 stress="-0.00836136620400247 0.010169055763567912 0.004931538344414719 0.010169055763567912 -0.036824830286526174 -0.004454521940556331 0.004931538344414719 -0.004454521940556331 -0.05099185841895915" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.19692000       0.10926000       0.00593000      -0.41006890      -1.87998532      -0.15034986
Cr       0.07938000       3.19017000       8.47008000       1.26338534      -3.39629002      -0.37779089
Cr       2.69878000       2.74773000       4.23862000       2.54869895       1.31983424       4.30841523
Cr       2.87022000       5.81552000       4.25492000       1.43168682       1.04994984      -0.37146020
O        5.74797000       0.00428000       1.76863000      -0.29249458      -0.16788325       1.71817613
O        0.20173000       5.86909000       6.72590000      -0.65470133       0.28753929      -1.78336504
O        5.69797000       3.01446000       1.89549000       0.21700727      -1.18708843      -0.14231220
O        0.12823000       3.11609000       6.47774000      -0.30790407      -0.71617638       0.13286726
O        2.99428000       2.86753000       6.29400000      -0.63301193       1.00427405      -1.73726996
O        2.79059000       3.03541000       2.51618000       0.41714338      -0.79119436      -2.93078203
O        2.83620000       5.89095000       6.16621000       0.74591846      -0.89107489      -0.55279392
O        2.79602000       0.06151000       2.35091000       0.45412284       0.96587782       0.13975218
O        1.65699000       4.44638000       4.31127000      -1.69508663      -0.88865247      -0.43717956
O        4.29426000       1.47531000       4.28337000      -1.81136705      -0.63842596      -0.95027884
O        4.26417000       4.49440000       4.33665000       0.07247752      -0.55948892      -1.40863488
O        1.52850000       1.30252000       4.14776000      -0.94473856       0.70347033       0.40440373
O        4.73526000       1.37129000       8.41701000      -1.59589689       2.05656014       0.41988163
O        1.53488000       4.51737000       8.47254000      -0.06616212      -0.23142418       1.23811084
O        1.36572000       1.46738000       0.12378000       1.75217418       1.56568840      -1.35925885
O        4.67217000       4.39560000       8.29650000      -2.28730494       1.93522683       0.80251909
Zn       4.15682000       1.56269000       1.97279000       1.05767588      -0.36727011       0.23386397
Zn       1.58152000       4.40269000       6.47463000       0.38607258      -0.52869162      -0.36770361
Zn       1.29116000       1.58573000       2.03038000      -0.08913039      -0.32618053       1.54982853
Zn       4.39667000       4.41480000       6.21194000       0.61825599      -0.43482704       1.54786295
Zn       5.83625000       1.41615000       5.42043000       0.06687890       0.47645522       0.37477537
Zn       5.86444000       4.40852000       3.12178000      -0.10430594       1.04398676       0.80112303
Zn       3.19602000       4.47067000       1.29463000      -0.05191321      -0.03643914      -1.68493789
Zn       3.06697000       1.33042000       7.42489000      -0.08741156       0.63222972       0.58253778
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.24420719 magmom=8.000957 free_energy=-157.25729832 stress="0.00048704642788406367 -0.0059872130983974975 0.008090905310756112 -0.0059872130983974975 -0.03069914150628455 -0.002532909747474453 0.008090905310756112 -0.002532909747474453 -0.029957956293254134" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14087000       0.07821000       8.47941000      -1.19902445       0.81915784       0.36119699
Cr       0.28705000       3.18849000       8.46382000      -3.65421916      -2.58952692       0.92064407
Cr       2.71951000       2.74959000       4.29317000       0.12062693       2.74237337      -1.15293616
Cr       2.95269000       5.90762000       4.22994000      -0.93808210      -2.21828608      -0.67726560
O        5.64293000       0.04449000       1.79052000       1.25561096      -0.30124843       0.69555852
O        5.80495000       0.04498000       6.65053000       0.33158931      -1.71212073       0.18833231
O        5.51739000       2.86690000       1.89160000       2.25869157       1.14527874      -0.09071938
O        0.18179000       3.08573000       6.52595000      -0.24825283       0.23547213      -0.04842322
O        3.05997000       2.83334000       6.07363000      -0.60371774       0.28357178       0.73279447
O        2.85794000       3.05894000       2.39457000      -0.74158371      -1.56708679       0.54322565
O        2.84635000       5.85575000       6.09166000       0.10724049      -0.37368574       0.22832711
O        3.01958000       0.13204000       2.35983000      -1.94831656      -0.96505096      -0.51744627
O        1.51278000       4.39145000       4.24587000       0.51973696      -0.38043432       0.33059248
O        4.17051000       1.40129000       4.25470000       0.68180500       1.07140251       0.17753587
O        4.23665000       4.55143000       4.13696000      -1.00290159      -0.64771663       1.61849392
O        1.40727000       1.36300000       4.01605000       0.60543559       0.34505803       1.47011033
O        4.65186000       1.43858000       0.06928000      -0.13360278       0.71183260      -1.10410923
O        1.56298000       4.54560000       0.10946000      -0.22021208       0.94330618      -0.31119694
O        1.42347000       1.63790000       8.44690000       0.72207980      -1.21923885       0.57769479
O        4.59841000       4.48240000       8.36071000       1.23283811       0.16877946      -0.52616582
Zn       4.12925000       1.55919000       2.04725000       1.52051635       0.53923906      -0.58622928
Zn       1.56082000       4.47917000       6.53396000       0.04066454      -0.06590201      -1.35427035
Zn       1.23749000       1.56338000       2.03656000       0.12429940      -0.09435781       0.18444872
Zn       4.41620000       4.25879000       6.28307000       0.52392656       0.76907606       0.10059303
Zn       5.81008000       1.46148000       5.50589000       0.00546610       0.85474213      -1.61107617
Zn       5.79612000       4.43133000       3.09476000       0.85805421       0.04661916      -0.41936680
Zn       3.25801000       4.44727000       1.19273000      -0.15906106       0.62747432       0.15483225
Zn       3.13383000       1.26557000       7.41900000      -0.05960778       0.83127192       0.11482469
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.52412023 magmom=7.9998377 free_energy=-157.5370503 stress="-0.02042866804139051 -0.00010754359273696374 0.0012224781054550762 -0.00010754359273696374 -0.031535579451141625 -0.002706292492169163 0.0012224781054550762 -0.002706292492169163 -0.033400134988413384" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87673000       0.08732000       8.48850000       1.51616973       1.03224401      -0.51740826
Cr       0.30990000       3.06129000       0.01732000      -1.20833668      -0.05376942      -0.30984726
Cr       2.74129000       2.88117000       4.26550000      -0.31090958       1.63510537      -0.71736634
Cr       2.98315000       0.00237000       4.15128000      -2.61486404      -0.52118352       0.57486205
O        5.80929000       0.05023000       1.90673000      -0.72563814       1.17502235      -0.00864513
O        5.64071000       5.77812000       6.58701000       1.33451395       1.21381795      -0.62417329
O        5.78987000       2.94112000       1.77618000      -0.77764050       0.60925794       1.48045647
O        0.17003000       3.06474000       6.66278000       0.01918890       0.12870449      -0.92029792
O        2.98724000       2.90585000       6.04834000      -0.03426504      -0.46384109       1.81336358
O        2.76166000       2.80933000       2.33840000       0.17186722       1.17953643      -0.68747711
O        2.91855000       5.71364000       6.04029000       0.25815976       1.33309486       1.07996024
O        2.86706000       0.02614000       2.31474000      -0.15261723       0.16019445      -0.30657061
O        1.52141000       4.26409000       4.23865000      -0.57767307       1.18237489      -0.23185346
O        4.10165000       1.48762000       4.25507000       1.48345254      -0.10815439      -0.05876915
O        4.05314000       4.45505000       4.21422000       2.57855072      -1.31679636      -0.67907592
O        1.41301000       1.54723000       4.19273000      -0.01277701      -1.32392871       0.20351263
O        4.62214000       1.64990000       0.00290000       1.00938418      -0.54079941       0.53061420
O        1.41582000       4.61043000       0.19691000       0.81617573      -0.36184042      -1.11566005
O        1.51415000       1.65884000       8.34169000      -0.62061791      -1.12217810       0.96814220
O        4.75791000       4.54370000       8.38194000      -1.70565648      -1.68673918       0.90404937
Zn       4.17946000       1.57201000       2.09014000       1.32256702      -0.63176143      -0.72646094
Zn       1.54037000       4.54648000       6.52064000      -0.76014715      -0.52609329      -0.46711796
Zn       1.20024000       1.53043000       2.07379000       1.47551037      -0.73414798       1.01306384
Zn       4.45633000       4.14794000       6.35328000      -0.54721335       1.20382742      -0.55209160
Zn       5.79256000       1.53604000       5.52015000       0.25164418      -0.87437816      -0.70975048
Zn       5.76998000       4.45657000       3.05700000       0.26970964      -0.39737271       0.89982000
Zn       3.30517000       4.44767000       1.10684000      -1.34314542      -0.47867388       0.78719626
Zn       3.19086000       1.24839000       7.41183000      -1.11539237       0.28847788      -1.62247533
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.20453725 magmom=8.0007821 free_energy=-157.22477138 stress="-0.017490306765310156 -0.007461664772034103 0.003662249538424921 -0.007461664772034103 -0.023851883390308425 -0.005014939836026348 0.003662249538424921 -0.005014939836026348 -0.01618419459088889" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79853000       0.13152000       8.47584000       2.66252839      -2.60936074      -0.54867441
Cr       0.25984000       2.93528000       0.04690000       0.90696529       2.51706869      -0.10004481
Cr       2.72196000       3.04356000       4.17347000       1.25958441      -2.35283604       1.16635743
Cr       2.89227000       5.87773000       4.10823000       0.47881043       0.59220962       2.56041593
O        5.81032000       0.20768000       1.96526000      -1.83228957      -0.70974124       0.10016599
O        5.74775000       5.78927000       6.48502000       0.15685732       0.36227322       0.48022519
O        0.13036000       3.12213000       1.87864000      -0.73649720      -2.11664024      -0.63201475
O        0.18272000       3.05500000       6.67393000       0.05451060       0.08817114      -0.61638375
O        2.88539000       2.94621000       6.33551000       0.21935711       0.77854760      -0.98890417
O        2.71835000       2.79097000       2.23737000       1.07666391       0.36465092       0.08212231
O        3.04225000       5.77455000       6.14483000      -0.26694386      -1.24866724      -0.82574880
O        2.65604000       5.82642000       2.27480000       1.04081837       0.91746805      -0.48810364
O        1.48935000       4.35333000       4.22212000      -0.24817457       1.18071681       0.42460988
O        4.25272000       1.56137000       4.24189000      -1.09021752      -0.61030731      -0.85635391
O        4.19421000       4.22100000       4.17913000      -0.38337614       1.24121878       0.06382839
O        1.56285000       1.57272000       4.42518000       0.63906860      -0.69702580      -1.17568811
O        4.76531000       1.69909000       8.48900000      -2.61886781      -1.02422549       0.16823619
O        1.30960000       4.59224000       0.06669000       1.10197364      -0.30079002      -0.19307753
O        1.42490000       1.47148000       8.42959000      -0.11819788       0.19153109       0.15652595
O        4.74510000       4.40284000       0.02192000      -0.42829092       0.11443019      -0.72838156
Zn       4.29734000       1.56056000       2.09994000      -0.13921465       0.05558788       0.51470667
Zn       1.48681000       4.59200000       6.47655000       0.59650096      -0.37122063      -0.19388602
Zn       1.24296000       1.47195000       2.15493000       1.89313307       0.47075856       0.63747942
Zn       4.47120000       4.11043000       6.39976000      -1.06383436       1.41227086      -0.40024310
Zn       5.78431000       1.56768000       5.49446000      -0.05589645      -0.74801731      -0.61153794
Zn       5.76308000       4.47236000       3.05715000       0.10936887       1.28064342       0.88740973
Zn       3.27348000       4.42660000       1.07356000      -2.47980181      -0.34447472       0.76583940
Zn       3.19403000       1.25438000       7.33125000      -0.73453820       1.56575994       0.35112000
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.50023113 magmom=8.0013733 free_energy=-157.51836291 stress="-0.03317908621301485 -0.006775008459791402 0.004654719269512387 -0.006775008459791402 -0.04043977473447851 0.002068560186794607 0.004654719269512387 0.002068560186794607 -0.024795377572145384" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87139000       0.05940000       8.42051000      -0.85708982      -1.17389653       1.16838452
Cr       0.23709000       2.92977000       0.04974000      -1.85993342       0.67769022      -0.15921991
Cr       2.78860000       3.07437000       4.15514000       1.02956624      -1.58296239       0.98162394
Cr       2.82664000       5.88093000       4.19509000       2.92924545       0.16739874      -0.50864838
O        5.53813000       0.16672000       1.94103000       2.31522332      -1.60599926      -0.41428886
O        0.02658000       0.02949000       6.58426000      -0.60930375      -0.56267411      -0.40900876
O        0.17921000       2.94057000       1.90112000      -0.35260398       0.06851960       0.87697583
O        0.18224000       3.00913000       6.62258000      -0.79520001       0.06854804      -0.50191090
O        2.82873000       3.07695000       6.35971000       0.09684567      -0.78946084      -1.14043817
O        2.90441000       2.89607000       2.23998000      -0.21178990      -0.76883426       0.29450976
O        3.12419000       5.68537000       6.03081000       0.18518790       1.00070423       1.29399432
O        2.68928000       5.88719000       2.34186000       0.75988463      -0.04942788      -0.52672199
O        1.48223000       4.65978000       4.26710000      -1.03222946      -2.26838048       0.10848247
O        4.17868000       1.45161000       4.10261000       1.06832777       0.50226935       1.31424935
O        4.19818000       4.27836000       4.14257000      -0.15465049       1.19353065       0.69490906
O        1.82901000       1.42043000       4.41671000      -3.62104862       1.58294981       0.24103081
O        4.57908000       1.53380000       0.01544000       0.36208602       0.14001533      -0.27093923
O        1.30476000       4.48544000       8.41650000       1.52527796      -0.00601703       1.13754969
O        1.28415000       1.29424000       0.08814000       1.75225670       0.77582299      -0.39604626
O        4.71634000       4.33825000       0.05257000      -0.32162844       0.90620116      -0.54581609
Zn       4.40028000       1.56033000       2.13701000      -1.63507721       1.40014713      -0.24687027
Zn       1.46284000       4.61473000       6.41532000       0.58872018      -0.83856655      -0.49188641
Zn       1.37762000       1.42473000       2.27442000      -0.02107977      -0.12176929      -0.57282059
Zn       4.43092000       4.14655000       6.41994000       0.25600483       0.70358198      -0.03130760
Zn       5.77129000       1.55749000       5.43288000      -0.21319530      -0.30465467      -1.10417056
Zn       5.76733000       4.54179000       3.09010000       0.37137855      -0.22234606      -0.46874556
Zn       3.11000000       4.38839000       1.08528000      -0.84127255       0.67364381      -0.20830955
Zn       3.14994000       1.33573000       7.23326000      -0.71390249       0.43396630      -0.11456066
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.34905008 magmom=8.0001465 free_energy=-158.35990624 stress="-0.012165852208146264 -0.0005602618639833795 -0.011490787270886135 -0.0005602618639833795 -0.022290224908017835 -0.001722903376671217 -0.011490787270886135 -0.001722903376671217 -0.04481694866084517" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04122000       5.85526000       8.43862000      -0.22739095       1.72087857       0.99507623
Cr       0.13111000       2.94214000       0.04581000      -0.24515575      -1.92553980      -0.44282583
Cr       2.92244000       3.01488000       4.20121000      -1.09853236      -0.46749513       1.09651694
Cr       2.89162000       5.90308000       4.26453000      -0.89813937       0.54864988      -0.34324352
O        5.65058000       5.81990000       1.78489000       0.54701938       1.62381222       0.46596240
O        0.06227000       0.07949000       6.64442000       0.19088788      -0.89982832      -1.17221183
O        0.13464000       2.74777000       1.95624000      -0.04945990       1.17722081       0.56192056
O        0.04327000       2.99731000       6.55362000      -0.03148069       0.44042119       0.39441533
O        2.82108000       3.06245000       6.09936000       0.16895075      -0.22491652       0.35649719
O        3.04596000       2.91720000       2.38224000      -0.82675744       0.21539867      -0.80524703
O        3.18469000       5.75757000       6.09305000      -0.74088043       0.42773424       0.76231693
O        2.88889000       0.02380000       2.38994000       0.19648866      -0.12192412      -0.25621684
O        1.43405000       4.59374000       4.31881000       0.80260035      -0.69286534      -0.59319028
O        4.20797000       1.42259000       4.21619000       0.16360057       0.82974612      -0.11775694
O        4.08569000       4.47855000       4.21703000       2.06767077      -0.96769526      -0.25031262
O        1.62098000       1.52772000       4.38006000      -0.07647261      -0.13942794      -0.43838119
O        4.47382000       1.35234000       8.47893000       1.18812318       0.86963861       0.28566983
O        1.44334000       4.36495000       0.00134000      -1.14759646       0.19868177      -1.09678485
O        1.36975000       1.31525000       0.12655000       0.09587536       0.46350553      -0.57674748
O        4.70807000       4.39102000       8.45380000      -1.40564835      -0.44388745       0.31912433
Zn       4.43964000       1.60544000       2.15903000       0.23585667      -1.51662064      -1.10218870
Zn       1.46948000       4.59157000       6.33723000      -0.26936252      -0.70621553       0.41775028
Zn       1.50919000       1.37555000       2.36041000      -0.88315681       0.29048000      -1.67195201
Zn       4.39817000       4.22110000       6.43769000       0.36602557       0.52115701       0.11124917
Zn       5.74960000       1.53022000       5.32348000       0.64152258      -0.14144834       0.46401327
Zn       5.79138000       4.59800000       3.10798000       0.06013389      -1.73650358       0.69317809
Zn       2.89959000       4.38143000       1.10356000       1.61553717       0.56452600       0.62344937
Zn       3.06667000       1.45064000       7.13609000      -0.44025912       0.09251735       1.31991920
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.40206695 magmom=8.001503 free_energy=-158.41802001 stress="-0.004942153447505855 0.014856968832883373 -0.002404667207087485 0.014856968832883373 -0.014743973600241914 5.325231244318006e-05 -0.002404667207087485 5.325231244318006e-05 -0.05233855679290162" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05886000       5.85248000       8.47981000      -0.08174603      -0.18174201      -1.79098334
Cr       0.01323000       2.85554000       0.02068000       0.25669602      -0.11904916       0.18968217
Cr       2.98566000       2.94455000       4.26030000      -1.75252082       2.11244514      -2.11898549
Cr       2.94642000       0.02393000       4.29463000      -0.86569099      -0.77467012       0.29465642
O        0.04515000       5.84312000       1.73388000       0.40197754       0.63907162       2.45303208
O        0.07334000       5.88070000       6.60598000      -0.38105768       0.19041007      -0.36869328
O        0.08164000       2.83004000       2.01830000       0.15535365       0.12210679      -0.79644081
O        5.82376000       3.02769000       6.60900000       0.37842275      -0.75826340      -0.29342960
O        2.86398000       2.99590000       6.00255000      -0.01094351       1.27154064       2.28410811
O        2.99601000       2.95300000       2.42437000      -0.11192544      -0.42311483      -0.72099152
O        3.07274000       5.85041000       6.24367000      -0.39898761      -1.22432731      -0.52971042
O        3.10066000       0.03298000       2.38141000      -0.38744326       0.56931720      -0.88950989
O        1.54552000       4.38925000       4.25877000       0.83145811       0.87264133      -0.03693758
O        4.17857000       1.53685000       4.30557000       0.62770021      -0.63406105      -0.69161226
O        4.26622000       4.52129000       4.26125000      -0.00406220      -1.01326089       0.74256502
O        1.46483000       1.62702000       4.27416000       1.77361945      -1.08596266      -0.03464345
O        4.65195000       1.34142000       8.48396000      -0.58060233       1.32210751      -0.29690634
O        1.31403000       4.29055000       8.41523000       0.08699984       0.31266085       0.22314036
O        1.41287000       1.44982000       0.02427000      -0.08684224      -0.21627501      -0.05974064
O        4.55244000       4.34387000       8.46816000      -0.17731413       0.15562419       0.65224338
Zn       4.47171000       1.58668000       2.12972000      -0.33327437      -0.77232626      -0.23740077
Zn       1.46659000       4.53498000       6.28335000      -0.16952052      -0.38716553       0.12463050
Zn       1.58191000       1.35046000       2.35615000      -0.89073739       0.56750726      -2.04605152
Zn       4.38529000       4.31703000       6.44979000       0.00693943       1.14639316      -0.26819259
Zn       5.76208000       1.50127000       5.26480000       0.69206805      -0.00100881       1.84863328
Zn       5.81704000       4.56230000       3.14508000       0.35688698      -1.16734323      -0.17656459
Zn       2.79005000       4.40576000       1.15172000       0.96306457       0.28564698      -0.09282894
Zn       2.96919000       1.56086000       7.12055000      -0.29851809      -0.80890246       2.63693173
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.40651853 magmom=8.0003709 free_energy=-158.42511988 stress="-0.028131410878717525 -0.005274911673458368 -0.0009950869519016765 -0.005274911673458368 -0.04078238822220118 0.004665279491013779 -0.0009950869519016765 0.004665279491013779 -0.025407704519913567" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06231000       5.86565000       8.44530000      -0.56618709      -0.59339595       1.44075211
Cr       5.82757000       2.78705000       8.49270000       0.56850258       3.66461275       0.09090941
Cr       2.95148000       2.98150000       4.21760000       1.39635925      -0.44073533       0.74980561
Cr       2.97081000       0.00060000       4.32232000       1.09472247       0.25770558      -1.15637484
O        0.34679000       0.09079000       1.99268000      -2.18542675      -1.24659644      -0.81332618
O        5.88117000       5.80407000       6.55202000      -0.32393475       0.15576589      -1.11722406
O        0.04347000       2.94690000       1.90864000       0.10890755      -0.83261626       0.26081818
O        5.81953000       2.91321000       6.62470000       0.08967231       0.73380990      -0.91630847
O        2.92766000       3.16526000       6.21445000      -0.07811678      -0.65267485      -0.94880047
O        2.91179000       2.91538000       2.35947000       0.16346913      -0.66015101      -0.58076480
O        2.86882000       5.79454000       6.16721000       0.49786757       1.46140930       1.12169810
O        3.21526000       0.10922000       2.35018000      -0.65732076      -0.71563856      -0.22484425
O        1.83650000       4.41455000       4.15815000      -2.64884810       0.41321676      -0.14709075
O        4.15153000       1.50533000       4.26612000       1.49491705       0.44739867       0.55687015
O        4.37425000       4.42031000       4.40037000      -0.13378253       0.07725988      -0.73129829
O        1.68064000       1.48871000       4.22547000      -1.33207999      -0.08305608       1.12303340
O        4.68291000       1.44800000       8.44126000      -2.20387099      -1.29745563      -0.03784027
O        1.14079000       4.32540000       8.35223000       1.97517480      -0.19268618       1.15123995
O        1.35305000       1.54825000       8.39770000       0.24503111      -1.33152843       0.82738878
O        4.44078000       4.30613000       0.12344000       0.60900636       0.53890905      -0.83497497
Zn       4.49576000       1.53004000       2.07968000       0.50029256      -0.00131606       0.24282462
Zn       1.44380000       4.45095000       6.25348000      -1.06862814      -0.54513626       0.88258271
Zn       1.60461000       1.36278000       2.24338000       0.65240639       1.84059948      -0.99220475
Zn       4.38159000       4.45567000       6.45727000       0.55487034      -0.14113240       0.69692827
Zn       5.81789000       1.47743000       5.31187000       0.45560952      -0.18437675       0.15065767
Zn       5.85971000       4.46277000       3.16616000       0.11647264       0.09683782      -0.40454188
Zn       2.74702000       4.44557000       1.19951000       0.28476266       0.32125649      -0.81111474
Zn       2.86646000       1.62033000       7.24032000       0.39015160      -1.09028538       0.42119978
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.67752373 magmom=8.0000976 free_energy=-158.70404044 stress="-0.017119387384584663 -0.008677250815867106 -0.006295533063616653 -0.008677250815867106 -0.016786094729413243 0.0066844345067602175 -0.006295533063616653 0.0066844345067602175 -0.011180988292698472" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02204000       5.85603000       8.47422000      -1.71190918      -0.09930366       0.62316751
Cr       5.79941000       2.88716000       8.45952000      -0.73847098       0.67991050      -0.74504697
Cr       2.96651000       3.01583000       4.19872000       0.51557212      -1.75595556       0.70107275
Cr       3.05133000       5.89861000       4.31325000       0.33504988       0.84655555      -0.00622069
O        0.22927000       0.04804000       2.00905000      -0.62147986       0.57421110      -0.80974184
O        5.80196000       5.78394000       6.46255000       1.34284881      -0.13799518       0.93521147
O        0.01702000       2.89242000       1.78527000       0.12323188      -0.41079603       1.81998661
O        5.84937000       2.92018000       6.58670000       0.10356776       0.75212320       0.08338379
O        2.95508000       3.22145000       6.22969000      -0.13986434      -0.55650284      -0.06360991
O        2.90217000       2.80567000       2.25562000       0.98118333       0.85197025       0.04121968
O        2.78164000       0.08324000       6.13758000       0.81685441      -1.31463363       0.54926768
O        3.18849000       0.04006000       2.35773000      -0.23207955       0.41621086       0.14681193
O        1.74620000       4.55704000       4.01417000      -0.08516829      -1.00625339       1.05282908
O        4.33837000       1.44193000       4.28856000      -0.67520034       0.23603495      -0.71354630
O        4.35948000       4.33254000       4.38102000       0.20344234       0.72227088      -0.84458393
O        1.77192000       1.35279000       4.41347000      -1.13060812       2.03437525      -1.28240392
O        4.40473000       1.33443000       8.39555000       1.61518472       0.44827153       0.83447249
O        1.23153000       4.43707000       0.02334000       0.59638134      -0.70620921      -0.68999769
O        1.20401000       1.42975000       8.44017000       0.61154916       0.61015155       0.24545995
O        4.55320000       4.38321000       0.12750000      -0.20357013      -0.17453973      -0.66045753
Zn       4.54107000       1.46788000       2.04165000      -0.27702925      -0.33376734       0.46400353
Zn       1.37214000       4.33985000       6.26051000      -0.00566602       0.80646872       0.17755915
Zn       1.64315000       1.44727000       2.07116000      -1.04465723      -0.98787119       0.16009347
Zn       4.39218000       4.58893000       6.49881000      -1.63810510      -1.19922802      -0.12925024
Zn       0.01915000       1.44507000       5.37774000       0.49229826      -0.11213802      -0.41166686
Zn       0.02895000       4.36097000       3.15679000      -0.55353440       0.33482985      -0.50507328
Zn       2.72797000       4.50075000       1.21735000       0.91795470      -0.60197284      -0.20657054
Zn       2.79076000       1.61932000       7.38577000       0.40222409       0.08378245      -0.76636941
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.13475898 magmom=7.9998061 free_energy=-158.14830544 stress="-0.027344804562261158 -0.007937443965229031 -0.0005522380981681093 -0.007937443965229031 -0.03485481484689007 -0.003290444631109175 -0.0005522380981681093 -0.003290444631109175 -0.04406482700062628" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78083000       5.85299000       0.05257000       1.81008139       0.62245310      -1.31758741
Cr       5.74267000       3.02207000       8.41425000       1.78370853      -3.06675627       2.37147735
Cr       3.02385000       2.96146000       4.20953000      -0.43974770       0.27481536      -0.22469307
Cr       3.12967000       0.04798000       4.30539000      -1.60119850      -0.08609048       0.24494430
O        5.79326000       5.87715000       1.81819000       1.23562084      -0.90617222       2.10800370
O        0.10226000       5.77161000       6.58937000      -0.64245238       0.53289605      -0.24786002
O        0.04103000       2.77700000       1.87567000       0.41834295       0.54621044      -0.05794489
O        5.85290000       3.03321000       6.61150000      -1.23200472      -1.41078043      -1.38965441
O        2.94535000       3.09709000       6.14134000       0.18326861       0.27661586       0.92047389
O        3.08464000       2.86403000       2.28810000      -0.15521761      -0.11176089      -0.24282581
O        2.90517000       0.05493000       6.13424000       0.06465116      -0.34651759       0.43902960
O        3.07100000       0.02756000       2.45715000      -0.71960052       0.97302819      -1.44046977
O        1.66943000       4.46626000       4.10212000       0.68471233      -0.11513458       1.11703946
O        4.37151000       1.47021000       4.21487000       0.63592951      -0.00268029       0.49663368
O        4.27726000       4.34794000       4.17673000       0.72565104       0.51869300       0.64437078
O        1.78484000       1.56407000       4.35268000      -0.37199040      -0.31697182      -0.64706896
O        4.41575000       1.31305000       8.47617000      -0.29639730       1.26686967      -0.47016586
O        1.32969000       4.43166000       0.03966000      -0.70106352      -0.35307014      -0.73708219
O        1.10801000       1.36264000       0.02820000       1.35324785       1.40940670      -0.99357844
O        4.65528000       4.46109000       0.02206000      -3.56276595      -0.48550793       0.41565977
Zn       4.57266000       1.39094000       2.02995000      -1.66223997       0.99522681       1.07893388
Zn       1.30716000       4.27077000       6.27722000       2.34505508       1.29008910      -0.82236364
Zn       1.64975000       1.51171000       1.90312000       0.19060410      -0.07636570       1.23538763
Zn       4.32559000       4.67447000       6.53987000      -0.76095002      -0.92624262      -1.11136155
Zn       0.12703000       1.40642000       5.43231000      -0.25043534       0.33127017      -0.26548552
Zn       0.04955000       4.27316000       3.10243000      -0.18523147       0.34249351      -0.28613472
Zn       2.75987000       4.53294000       1.23385000       0.67343413      -0.81681318       0.29720450
Zn       2.74081000       1.61426000       7.48891000       0.47698787      -0.35920381      -1.11488226
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.30576147 magmom=8.0003036 free_energy=-157.31226865 stress="-0.010859785222251074 0.012030473675477566 0.005791427068363324 0.012030473675477566 -0.02835749853678055 -0.0019244153546944581 0.005791427068363324 -0.0019244153546944581 -0.04021669595816886" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72092000       5.88162000       0.06214000       0.27037926       0.09243062      -0.26362467
Cr       5.76281000       3.02868000       8.46614000      -0.41029796      -1.40607393      -0.59861377
Cr       3.07163000       2.92045000       4.22646000       0.07775315       1.39374713       0.52772173
Cr       3.12107000       0.09733000       4.30718000      -1.05759280      -1.05137555      -0.89287426
O        5.72569000       5.66138000       1.90003000       0.65665883       1.66956520      -0.88000598
O        0.19607000       5.84803000       6.71760000      -1.02084545      -0.67412002      -1.05482577
O        0.13261000       2.74350000       1.91360000      -0.43496704      -0.23642639      -0.57202293
O        5.64549000       2.92656000       6.53729000       0.41090864       1.40385610       0.52439239
O        2.98474000       2.98485000       6.15208000      -0.09411193       0.30739207       0.11410066
O        3.24754000       2.95962000       2.34323000      -0.84351734      -0.31450577      -0.32636542
O        2.99137000       0.01275000       6.12362000      -1.72771245       2.15334465       0.44793723
O        2.82402000       0.22401000       2.37874000       0.62430527      -1.13979794      -0.40226362
O        1.77124000       4.32128000       4.39194000      -1.33643006       1.46056456      -2.01378580
O        4.43722000       1.50140000       4.22244000       0.29771573      -0.55454568       0.17585639
O        4.24324000       4.53986000       4.08497000       0.89074885      -0.15521815       0.71744210
O        1.71828000       1.69103000       4.11706000      -0.11118885      -1.81924210       1.01374390
O        4.51542000       1.50558000       8.48088000      -0.64483594      -0.83108419       0.11019280
O        1.22887000       4.34104000       8.40739000       0.17097449       0.89214814       0.91019023
O        1.18569000       1.54382000       8.44283000      -1.01854205      -0.80626963       0.35481920
O        4.28351000       4.40897000       0.01321000       1.70705293       0.62268874      -0.48495331
Zn       4.53029000       1.35206000       2.07796000      -0.16741552       0.44195824       0.92388727
Zn       1.34312000       4.26313000       6.26007000       0.05508107      -0.05308754       0.63707171
Zn       1.65355000       1.56527000       1.79921000       0.12154950       0.44971200       1.69315891
Zn       4.22725000       4.68592000       6.53296000       1.71981255      -2.47267082       0.10981481
Zn       0.23170000       1.38216000       5.47199000      -0.43019848       0.61250264      -0.91789436
Zn       0.05549000       4.20374000       3.03405000       0.42724614       0.31909961       1.99738472
Zn       2.83354000       4.51905000       1.26756000      -0.46129899      -0.12042673       0.04513755
Zn       2.72556000       1.59668000       7.52157000       2.32876848      -0.18416526      -1.89562170
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.39810258 magmom=7.9998752 free_energy=-157.40235711 stress="0.00528755295141553 0.009187377464445898 0.0084937437878759 0.009187377464445898 -0.026050595794588193 -0.007149464741459297 0.0084937437878759 -0.007149464741459297 -0.037690474380937866" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69824000       5.90877000       0.03611000      -0.13639899      -0.51120766      -0.55065633
Cr       5.76725000       2.96836000       8.48671000      -1.64598106       1.51773977      -1.91116490
Cr       3.11789000       2.94478000       4.27574000      -0.80051263       0.81559294      -0.27703982
Cr       3.03966000       0.12758000       4.26749000      -1.08094701      -0.66097246      -0.09855226
O        5.81348000       5.73416000       1.84661000      -0.14209160       0.68772614       0.09968360
O        5.87879000       5.81642000       6.67280000      -0.27789143      -0.30709168      -0.68690822
O        0.11621000       2.72057000       1.82336000      -0.98197532       0.52861451       1.24358224
O        5.53407000       3.02683000       6.58912000       1.80307912      -0.26984273      -0.39688871
O        3.01422000       2.95518000       6.13825000      -0.88101564       1.30099765       0.08548263
O        3.21232000       2.97363000       2.40397000      -0.28757808      -0.65697467      -0.58234120
O        2.77114000       0.31271000       6.09030000       0.23832016      -2.64197329      -0.45495383
O        2.72209000       0.16592000       2.23855000       1.25951278       0.40458368       0.99312917
O        1.72209000       4.40023000       4.27844000      -0.45651594       0.05594370      -0.22621302
O        4.46600000       1.43967000       4.28901000      -0.53709769       0.64277010      -0.54517798
O        4.30583000       4.71618000       4.19329000       0.43841489      -1.77750296       0.15381578
O        1.65199000       1.51664000       4.06594000       0.98003611       0.69681856       0.50822848
O        4.51792000       1.56621000       8.47940000      -1.25126191      -1.33461796       0.51037354
O        1.10474000       4.35724000       8.45274000       0.96768449       0.61332793       0.25027995
O        1.09325000       1.57682000       8.35901000       1.89431093      -1.58248375      -0.09089737
O        4.22236000       4.44312000       8.42198000       1.46287305       0.41524857       1.04394130
Zn       4.46219000       1.33608000       2.18391000       0.47537572      -0.04187218       0.32638111
Zn       1.39645000       4.25822000       6.27309000      -0.68499690       0.52267509       0.17074018
Zn       1.66682000       1.65790000       1.78667000       0.28042232      -0.43557293       1.16570684
Zn       4.19862000       4.57160000       6.50923000       0.14789760       0.35448137      -1.18073283
Zn       0.32667000       1.39220000       5.47509000      -1.03197731       0.42090792      -0.10132010
Zn       0.08811000       4.14960000       3.05707000       0.14268842       1.36857778       0.96445713
Zn       2.88850000       4.49308000       1.31311000      -0.37870078      -0.47763632      -0.99562017
Zn       2.82752000       1.56804000       7.45627000       0.48432670       0.35174289       0.58266476
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.63075718 magmom=8.000073 free_energy=-156.64624687 stress="-0.03090042842173022 -0.011565402072056 -0.0018300344431040148 -0.011565402072056 -0.0378439828124098 -0.0026390304571344797 -0.0018300344431040148 -0.0026390304571344797 -0.05661490726578451" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68980000       0.00148000       8.47577000       2.28631997       0.36201116      -0.43888255
Cr       5.69322000       2.96415000       8.40108000       1.07750623      -0.64458123       2.23614738
Cr       3.12346000       3.01142000       4.29963000      -0.97801806       0.34795506      -1.60166211
Cr       2.89591000       0.13082000       4.21268000       1.83914738      -2.32303546       0.09165042
O        0.00535000       0.14305000       1.69918000       0.04064796      -0.63239160       1.95493693
O        5.57041000       5.73269000       6.51183000       1.54468645       1.47209218       0.43486153
O        5.76076000       2.78746000       1.87808000       0.47263874      -0.28424982      -0.15947025
O        5.80167000       3.09802000       6.59945000      -0.32734462      -1.32670690      -2.04881267
O        2.86086000       3.13739000       6.13846000       0.34106294      -1.60482851       1.58989298
O        3.07175000       2.87452000       2.40993000       0.65909281       0.88382928      -1.07347174
O        2.54239000       0.18768000       5.96990000       0.35157853      -1.23003871       1.97109005
O        2.93003000       0.10571000       2.32820000      -0.48868690       0.33781057      -0.57466861
O        1.67684000       4.53321000       4.02937000       0.85384069      -0.63467756       1.61022670
O        4.31021000       1.47217000       4.30364000       0.67208266       0.38849101       0.87853785
O        4.35681000       4.57445000       4.36702000      -0.32709130      -0.36079923      -1.17403386
O        1.73354000       1.49945000       4.12547000      -1.75348159       2.21466004      -0.56730175
O        4.35605000       1.38046000       0.07966000       0.60114887       1.20038519      -0.07482846
O        1.13988000       4.46978000       0.07822000       1.22273901      -0.85549886      -0.59408934
O        1.16886000       1.36415000       8.25085000       0.01338631       1.32556248       0.45692947
O        4.52339000       4.54007000       8.48344000      -2.58869803      -1.77087574       0.44851434
Zn       4.40561000       1.31699000       2.32497000       1.62996477       0.93756936      -1.09425567
Zn       1.41419000       4.28615000       6.31947000      -1.44154062       2.52225614       0.32898834
Zn       1.68122000       1.76420000       1.83781000      -1.72483506      -1.46517526      -0.41949453
Zn       4.17979000       4.43533000       6.41790000       0.81905266       0.97247747      -0.29085549
Zn       0.38599000       1.42988000       5.47423000      -1.45487096      -0.51150983       0.47942660
Zn       0.12902000       4.14376000       3.15006000      -1.45222272       1.00726168      -0.15381344
Zn       2.92357000       4.43318000       1.31988000      -0.47105587       0.06838904      -1.23143179
Zn       2.99358000       1.54148000       7.37076000      -1.41705027      -0.39638195      -0.98413033
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.76679893 magmom=7.9997898 free_energy=-156.78141077 stress="-0.018969918182193964 -0.02473959949572122 0.005168301242509306 -0.02473959949572122 -0.04127815684077169 0.0025060598300299455 0.005168301242509306 0.0025060598300299455 -0.018651874513734013" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78828000       0.01656000       8.41908000       0.71126223      -0.63816433       1.37077451
Cr       5.68945000       2.94496000       8.40204000       1.43971518      -0.68625376       1.12766705
Cr       3.07171000       3.06958000       4.24089000      -1.82211737      -2.02640186       0.48181516
Cr       2.83372000       0.06710000       4.19304000       1.23677007       2.04437567       1.06225070
O        0.09955000       0.26062000       1.83279000       0.14902928      -1.20689435       0.46576336
O        5.55210000       5.87922000       6.49002000       0.06758209      -1.06665131       0.79067129
O        5.65974000       2.85090000       1.86556000       1.35776495       0.13389482       0.11428832
O        0.07615000       2.94393000       6.46292000      -1.57265557       2.24921090       1.58686855
O        2.79054000       3.02979000       6.27289000       0.69601711       0.78690070      -1.32003269
O        3.05786000       2.92976000       2.34387000       0.41091787      -0.91743512       0.41877467
O        2.49598000       5.78816000       6.07923000       2.13354460       2.21065744       0.31323737
O        2.99063000       0.12132000       2.36792000      -0.58844884      -0.32193397      -1.20731706
O        1.78635000       4.49893000       4.06524000      -2.01172305      -1.35835365       0.09706981
O        4.17911000       1.59666000       4.45692000       0.51841266      -0.90884495      -0.14155785
O        4.32461000       4.34744000       4.28896000       1.00240969       1.96955142      -0.42954314
O        1.63468000       1.77400000       4.09637000      -0.24917996      -1.40023915       0.07295012
O        4.39102000       1.39008000       0.12269000       0.68071866       0.30782384      -0.82640259
O        1.27032000       4.42407000       0.07767000      -0.91841730       0.13218134      -0.53429323
O        1.22942000       1.39252000       8.26475000      -0.18908110       1.01605094       0.72518415
O        4.51199000       4.37407000       0.14607000      -0.11470732       0.64631381      -1.66653593
Zn       4.43940000       1.34149000       2.40345000       1.29980859       0.76874808      -0.99116594
Zn       1.35544000       4.41178000       6.37965000      -1.35612689      -0.94113161       0.79388395
Zn       1.60978000       1.77851000       1.86933000      -1.33731998      -1.51609460      -0.20984855
Zn       4.20362000       4.36791000       6.32565000       0.80266064       0.78794566       0.78184112
Zn       0.37119000       1.43254000       5.49449000      -0.36043730      -0.97370605      -1.04225878
Zn       0.10623000       4.19474000       3.21668000      -0.38523969       0.71425200      -0.91556098
Zn       2.93479000       4.38498000       1.25770000      -0.63039038       1.71055509      -1.21214098
Zn       3.07774000       1.49772000       7.25869000      -0.97076885      -1.51635700       0.29361756
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.27593752 magmom=8.000096 free_energy=-158.29325367 stress="-0.017275399510061306 -0.0016149672429423083 0.0024914972283185625 -0.0016149672429423083 -0.023604590161299652 -0.009379428924943655 0.0024914972283185625 -0.009379428924943655 -0.03445124118865186" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03963000       0.02694000       8.48465000      -1.28350839      -1.19874732       1.76472123
Cr       5.76460000       2.89876000       8.47300000      -0.28694170       1.24779527      -0.43523381
Cr       2.94985000       3.02285000       4.21082000       0.39046130       0.03791328       0.60923180
Cr       2.84162000       0.09423000       4.21672000       0.47641170      -0.77997145      -0.08792868
O        0.17406000       0.08552000       1.95670000      -0.92196475       0.05168289      -0.19823651
O        5.62550000       5.87010000       6.64422000       0.55524242       0.14241136      -1.21137092
O        5.84101000       2.92996000       1.82649000      -0.01162318      -0.14240151       1.18321935
O        5.77070000       3.07916000       6.60533000       0.41012837      -1.03579497      -1.04326039
O        2.84957000       3.02292000       6.11920000      -0.63963315       0.34947187       0.57089632
O        3.11109000       2.88857000       2.38852000      -0.48692378      -0.35611325      -1.24077686
O        2.81239000       5.82754000       6.16506000      -0.92368363      -1.54819999      -0.53906896
O        2.88929000       0.06845000       2.31021000       0.36360730       0.95756855      -0.30939421
O        1.67953000       4.36528000       4.18119000      -0.26395067       0.95975373       0.53776798
O        4.10290000       1.53423000       4.54416000       1.21836776      -0.11846504      -1.29133080
O        4.33302000       4.45906000       4.15616000      -1.30238343       0.40907486       1.18581194
O        1.53991000       1.70254000       4.09412000      -0.03084527      -1.36952514       0.06171746
O        4.58979000       1.48719000       0.00684000      -1.04738204      -0.41534545      -0.07507828
O        1.21676000       4.37046000       8.47360000       1.03723637       0.38687977       0.68874302
O        1.22120000       1.54574000       8.38771000       1.78233195      -0.77586064      -0.54389948
O        4.53035000       4.31805000       8.48962000      -0.87058175       1.35990466       0.07945483
Zn       4.54448000       1.39677000       2.42066000      -0.00206363      -0.37120065      -0.48644163
Zn       1.24868000       4.50895000       6.46567000       1.57022953      -0.39187746      -0.91710085
Zn       1.47827000       1.70821000       1.88770000       1.45575582      -1.17804344       1.06885096
Zn       4.27091000       4.34827000       6.28134000       0.07041847       0.71843892       0.40412311
Zn       0.32315000       1.40179000       5.48237000      -1.31922482       0.69381116       0.44258703
Zn       0.05896000       4.28394000       3.21574000      -0.14697762       0.79822611      -1.15617396
Zn       2.91211000       4.41651000       1.14807000       0.22260501       0.14868967      -0.40674287
Zn       3.09983000       1.40071000       7.16913000      -0.01510818       1.41992420       1.34491315
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.17045997 magmom=7.9998312 free_energy=-158.17778533 stress="-0.010449137044354505 0.021282696618662333 0.0010383942184659296 0.021282696618662333 -0.024763736054386445 -0.00024098455500318834 0.0010383942184659296 -0.00024098455500318834 -0.034634817522360396" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08436000       5.90613000       0.13800000      -1.47235688       0.27519759      -2.48725724
Cr       5.82067000       2.92254000       0.02385000      -0.49627399       0.48838159      -1.05715150
Cr       2.85647000       2.97738000       4.21368000       0.02046041       0.40788597      -0.63542622
Cr       2.88925000       0.08602000       4.20616000      -0.68949975      -1.46737176      -0.36660312
O        0.05632000       5.85559000       1.96091000      -0.45509664       1.43746400       0.07409535
O        5.78898000       5.88302000       6.65982000      -0.45877348       0.14272958       0.26447893
O        0.09234000       2.97008000       1.93176000      -0.78968298      -0.84999943      -0.23707689
O        5.68452000       3.02106000       6.62175000       1.05284302      -0.38532015      -0.73516629
O        2.78285000       3.07284000       6.01856000      -0.09624100      -1.14225090       1.77793105
O        3.06460000       2.79985000       2.32221000      -0.03027934       0.96189457      -0.18145242
O        2.94944000       5.71860000       6.07563000      -1.04358510       1.00954405       1.07162016
O        2.85461000       0.15440000       2.34203000       0.11933885      -0.76614316      -0.84632778
O        1.55594000       4.45511000       4.36407000      -0.43643112       0.10363454      -0.90948502
O        4.19546000       1.39372000       4.38209000       0.78908938       1.23587147      -0.09699974
O        4.12018000       4.61005000       4.19911000       1.85388611      -2.42185534      -0.64306110
O        1.53154000       1.39788000       4.12512000      -0.28176618       1.59052022       0.34979876
O        4.63780000       1.47748000       8.40765000      -0.16927776       0.14742246       1.16673540
O        1.28671000       4.41533000       0.01790000       0.18074659      -0.45550074       0.06915040
O        1.39235000       1.54725000       8.38583000      -0.34746250      -0.87705189       0.30498037
O        4.53110000       4.45847000       8.38736000       0.15761923       0.14859303       1.25671575
Zn       4.63563000       1.42771000       2.40452000      -0.95705055       0.22354178      -0.40810626
Zn       1.22505000       4.55779000       6.49709000       2.01216581      -1.29854884      -1.50377907
Zn       1.43084000       1.58441000       1.94992000       1.98255083      -0.54468213       0.65911406
Zn       4.33394000       4.36861000       6.26258000       0.13973745       0.33936597       0.42559529
Zn       0.21789000       1.40316000       5.49146000      -0.86549411       0.88912277      -0.04575561
Zn       0.00720000       4.40290000       3.16368000      -0.32621424       0.05205485       1.21940510
Zn       2.89697000       4.45958000       1.03901000       0.95915514      -0.18155483       1.05127418
Zn       3.11588000       1.36623000       7.15286000      -0.35210719       0.93705473       0.46275345
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.62798955 magmom=7.9998708 free_energy=-158.64285654 stress="-0.003944822579450787 -0.0008438621013736366 -0.00014784744510984194 -0.0008438621013736366 -0.0237539439759125 -0.004209593288555369 -0.00014784744510984194 -0.004209593288555369 -0.028673083431376957" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02483000       5.89000000       0.14304000       0.80307501       1.59168364      -2.01787778
Cr       5.85707000       2.97842000       0.00138000       0.79493017      -1.12604462       0.43657304
Cr       2.76842000       2.96665000       4.18707000       0.58312069      -0.52556421       0.54700273
Cr       2.91212000       5.90793000       4.16986000      -0.32796875      -0.39989992       0.65873823
O        5.77335000       0.05783000       1.93719000       1.44522498      -0.90277308       0.70460309
O        5.86011000       5.89215000       6.71087000      -0.85079719      -0.66844922      -0.49798127
O        0.03007000       2.88469000       1.98368000       0.62033972       0.64030626      -0.38827033
O        5.81740000       2.92972000       6.56092000      -0.44294266       2.31020384       0.71883444
O        2.72670000       2.91587000       6.13904000       0.57776205       1.48020576      -0.67652033
O        2.94981000       2.90071000       2.30581000      -0.21708290      -0.08780694       0.00770392
O        2.85062000       5.75958000       6.08144000       0.91937810      -0.10659865       0.24119671
O        2.92049000       0.08143000       2.31772000       0.30630843      -0.16759375      -0.29920025
O        1.45563000       4.51527000       4.34124000       0.62651390      -0.68930236      -0.60775050
O        4.35294000       1.45815000       4.22560000      -1.32609061      -0.14148485       1.26265036
O        4.10139000       4.37499000       4.13767000       0.44923177       0.56375058       0.66390280
O        1.58325000       1.34839000       4.23404000       0.07872602       0.89670720      -0.23626047
O        4.67804000       1.43088000       0.04108000      -1.18654270       0.55621302      -0.31205445
O        1.30544000       4.45711000       0.07384000      -0.44328429      -0.32942161      -0.47272780
O        1.44589000       1.39877000       8.42529000      -0.79149001       0.22517661       0.75075962
O        4.59660000       4.57518000       0.04148000      -0.64155497      -1.63664585      -0.58208911
Zn       4.66322000       1.47613000       2.35573000      -2.50042586       1.29423192      -0.56842840
Zn       1.31038000       4.53334000       6.44884000       1.11775133      -1.22269030      -0.61638476
Zn       1.49040000       1.43833000       2.03912000       0.67236435       0.73830449      -0.44095089
Zn       4.39790000       4.40756000       6.27226000      -0.32649029      -0.22750493       0.26199727
Zn       0.06467000       1.44295000       5.49761000      -0.18606103      -0.57176222      -1.19949254
Zn       5.82242000       4.51576000       3.15528000      -0.03253852      -1.13446349       0.00860009
Zn       2.93937000       4.49238000       0.99446000       0.40277243      -0.33640928       1.22334448
Zn       3.11676000       1.39395000       7.17811000      -0.12422917      -0.02236805       1.43008211
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.33620491 magmom=7.9999236 free_energy=-158.35271291 stress="-0.024542196733819674 -0.017056297473842155 0.0025365654929921195 -0.017056297473842155 -0.02860914591121214 0.0004084389083603335 0.0025365654929921195 0.0004084389083603335 -0.04156148684578284" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85048000       0.04156000       0.01792000      -0.17199023      -1.38679679       1.01123463
Cr       0.04619000       2.97576000       0.01100000      -0.23703753      -0.50201089       1.64180041
Cr       2.71348000       2.94280000       4.17396000       1.81224860      -0.71042349       0.86622560
Cr       2.91845000       5.79877000       4.16130000       0.55762174       0.84880002       1.47042119
O        5.88011000       0.07454000       1.96753000      -0.01003126       0.75497262      -0.14186974
O        5.76306000       5.80169000       6.68026000       0.75284844       1.28961319      -1.30644862
O        0.05934000       2.91216000       1.85233000       0.29401515       0.12306264       1.15092381
O        0.00828000       3.17776000       6.67344000      -0.32043435      -2.26039460      -1.63402266
O        2.81923000       2.99053000       6.10742000       0.56924246       0.26840847       0.90783745
O        2.76508000       3.00736000       2.38719000       0.70096047      -0.99002679      -1.76550553
O        2.90085000       5.81691000       6.12812000       0.31102980      -0.62981971       0.32181031
O        3.04926000       5.86321000       2.30708000       0.00424061       1.41220670      -0.24334905
O        1.54005000       4.42043000       4.16545000      -0.80059223       0.43460894       0.66361451
O        4.21368000       1.48821000       4.29445000      -0.09154479      -0.64532838      -0.70296474
O        4.19302000       4.12943000       4.19728000       0.17018032       1.99220214       0.75061822
O        1.64479000       1.49949000       4.32252000      -1.75650141      -1.37040457      -0.02870382
O        4.59375000       1.51986000       0.11869000      -1.06139319       0.06542463      -0.99982261
O        1.20572000       4.42898000       0.06124000       2.25196611       0.44478835      -0.10863087
O        1.27522000       1.30518000       0.09540000       1.33364460       1.43262318      -1.20917468
O        4.65944000       4.39284000       0.13002000      -0.81659729       0.72258564      -0.68141591
Zn       4.56354000       1.59311000       2.27482000      -0.83485104      -0.20230058       0.17063330
Zn       1.47897000       4.44147000       6.35553000       0.13100868       0.48251203       0.21708206
Zn       1.60218000       1.31174000       2.12683000      -0.42944962       0.69203025      -0.29693489
Zn       4.44310000       4.43754000       6.29208000      -1.51596584      -0.51215926      -0.33587617
Zn       5.76710000       1.47675000       5.45098000       0.41998740       0.44961472       0.15883626
Zn       5.74221000       4.57693000       3.15377000       0.26430779      -1.54575293      -0.33830879
Zn       3.01096000       4.50223000       1.01963000      -1.11878944      -0.97778576       0.05164092
Zn       3.10440000       1.43489000       7.27289000      -0.40812396       0.31975022       0.41034940
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.2630548 magmom=7.9993173 free_energy=-158.27814171 stress="-0.017755607422230087 -0.0015562997784569846 -0.002490983795536358 -0.0015562997784569846 -0.015466644712133352 0.0019771768286184696 -0.002490983795536358 0.0019771768286184696 -0.018791824283995943" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80563000       0.06123000       8.43667000       0.78034278      -1.11229412       0.55119373
Cr       0.10469000       2.94397000       0.09555000      -0.11622989       0.74692134      -1.05556541
Cr       2.75279000       2.89046000       4.20489000       0.47163349      -0.80958045       0.61438831
Cr       2.93616000       5.73792000       4.22638000      -1.07139587       1.47613371       0.50326057
O        0.12961000       0.15656000       1.93184000      -1.23998413      -0.11243510       0.14364492
O        5.78422000       5.90822000       6.48267000       0.48084192      -1.14084499       0.99912116
O        0.13620000       2.99886000       1.88613000      -1.03647726      -0.43645013       1.37668258
O        0.03945000       3.06203000       6.58874000       0.16877843       0.28323654       0.00960483
O        3.03434000       3.07934000       6.11957000      -0.38847473      -1.82116421       0.37213137
O        2.72738000       2.90930000       2.31210000       1.19859187      -0.24031418       0.03899763
O        3.01344000       5.78752000       6.14638000      -0.50408020       0.79168172       0.40252816
O        3.19301000       0.03419000       2.37212000       0.15126596      -0.78789091      -0.48121560
O        1.60281000       4.39733000       4.10985000      -0.55188380       0.45440825       0.49058110
O        3.99563000       1.39700000       4.28185000       1.93794622       0.75094214      -0.21839216
O        4.26001000       4.28907000       4.34701000      -0.33938589       0.10139153      -1.59252670
O        1.50258000       1.42677000       4.36186000      -0.03658237      -0.14446548      -0.58294558
O        4.43282000       1.57890000       0.05965000       2.20976004      -0.58543873       1.23853550
O        1.37590000       4.47778000       0.02011000      -0.34626937       0.09158631      -0.83871634
O        1.29629000       1.47596000       0.03225000       0.44549483       0.20527173      -0.85389998
O        4.62746000       4.27320000       0.05881000       0.16569434       1.47300987      -0.65780653
Zn       4.41805000       1.70450000       2.19679000       0.93994053      -0.49381704      -0.46740192
Zn       1.63491000       4.36983000       6.28370000      -2.39925041       0.53372905       1.49852903
Zn       1.68564000       1.22697000       2.19136000      -1.38260216       0.80525085      -0.57583222
Zn       4.43114000       4.44200000       6.31012000       1.50945265      -0.32808104       1.22907174
Zn       5.61460000       1.52996000       5.41056000       0.60833809       0.53793031      -0.48671983
Zn       5.67569000       4.56542000       3.12328000       0.92361357      -0.06467240      -0.71991995
Zn       3.02818000       4.46658000       1.05764000      -0.78519114      -0.27090113       0.33545475
Zn       3.05505000       1.48755000       7.38113000      -1.79388748       0.09685657      -1.27278317
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.60721298 magmom=7.9999999 free_energy=-157.62248337 stress="-0.02590970663975376 0.0172307375364243 0.00025354387570401875 0.0172307375364243 -0.026750107287547308 0.00028136650113824957 0.00025354387570401875 0.00028136650113824957 -0.020839932318652894" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82264000       0.02559000       8.38882000       2.03081767       0.91759074       1.05433543
Cr       0.15179000       2.96439000       0.12780000      -0.41737219       1.16053597      -0.85124456
Cr       2.81071000       2.80181000       4.27179000      -0.84032706       1.38262480      -0.64219359
Cr       2.90694000       5.76401000       4.32729000      -1.61375500       2.06516280      -1.19174573
O        0.02993000       0.20460000       1.80961000       0.83319573      -0.84935788       0.44345396
O        0.04534000       5.88881000       6.60702000      -0.29102759       0.19412201      -1.25634119
O        0.04241000       2.97587000       2.01471000       0.12644043      -0.14349986      -1.02247580
O        0.11345000       2.96093000       6.58490000      -0.25858387       1.37718978       0.12652336
O        3.15303000       2.86448000       6.15404000      -0.45459724       1.68438677      -0.26279919
O        2.88473000       2.81740000       2.25120000      -2.00960425       1.43152967       0.24080932
O        3.00636000       5.89329000       6.19407000       0.24720832      -0.74385088       0.19483224
O        3.29914000       5.88809000       2.36981000      -1.27873328      -0.01124218      -0.15639351
O        1.59146000       4.43293000       4.16107000      -0.01783626      -0.27991820       0.37416235
O        4.06205000       1.42606000       4.20793000       1.15025575      -0.84427310      -0.17841224
O        4.21398000       4.49402000       4.24947000       0.74728394      -2.11297658       1.09054695
O        1.44722000       1.33513000       4.29527000       0.59258163       0.30236468      -0.22643522
O        4.68151000       1.49501000       0.12558000      -1.58340155       0.49039587      -1.38226077
O        1.40747000       4.53804000       8.35150000       0.21363755      -0.41796401       1.02415700
O        1.34500000       1.65425000       8.33958000      -0.28909485      -1.33785317       1.50155116
O        4.67898000       4.46621000       8.39930000      -1.07798904      -1.09078718       1.07763144
Zn       4.33705000       1.77135000       2.10749000       2.75594039      -2.38703087      -0.03364674
Zn       1.66939000       4.32932000       6.28635000      -1.12191517      -0.10839099       0.82492290
Zn       1.69401000       1.18799000       2.22698000      -1.42373956       0.28489428      -0.33841607
Zn       4.47677000       4.42201000       6.37630000       0.47903238      -0.46446433      -0.49624384
Zn       5.50997000       1.59957000       5.35959000       1.70400663      -0.66099952       0.43052081
Zn       5.66411000       4.54851000       3.05523000       0.95904155       0.85743259      -0.21157802
Zn       3.00099000       4.41733000       1.11596000      -0.31145221       0.14817876      -0.28720461
Zn       2.93793000       1.53615000       7.42209000       1.14998713      -0.84379995       0.15394415
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.58628067 magmom=8.0000594 free_energy=-157.59279152 stress="-0.0212629513299162 -0.003907113615772467 -0.003153909053720228 -0.003907113615772467 -0.02883748525610742 0.001003376793250983 -0.003153909053720228 0.001003376793250983 -0.04296776412554677" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07550000       0.01618000       8.39592000      -0.46666115       1.43609645      -0.20407016
Cr       0.18069000       3.05177000       0.09772000      -1.80813315      -0.84429969      -1.31169289
Cr       2.83126000       2.77013000       4.30822000       0.72176923       3.37885344      -2.44076769
Cr       2.81878000       5.88483000       4.36974000       2.12790019      -2.45923560      -1.13047171
O        0.05359000       0.07097000       1.73425000       0.52665961       0.54032769       1.47961348
O        0.16953000       0.00091000       6.60420000      -0.51473475       0.47163652      -1.60577661
O        5.85104000       2.93846000       1.87781000       0.45484656       0.65812657       0.96086539
O        0.12669000       3.12117000       6.63741000      -0.29154617      -1.54748702      -0.79020731
O        3.13741000       2.87928000       6.06778000      -0.17044728      -0.05493528       1.81396682
O        2.74210000       2.93038000       2.35241000       0.46330970      -1.57447588       0.15856877
O        2.99955000       5.87985000       6.24051000       0.20175898      -0.36329919      -0.34234890
O        3.11998000       5.82422000       2.35907000      -0.13866782       1.19858696       0.61695553
O        1.61575000       4.36332000       4.29833000      -0.99112826       0.21684086      -0.20988316
O        4.23888000       1.43559000       4.05031000      -0.69786272      -0.32423865       0.16189662
O        4.17016000       4.38589000       4.30326000       0.70236608      -0.10029787      -0.05958958
O        1.59916000       1.37151000       4.20369000      -1.64202581       0.28521603       1.19641431
O        4.74766000       1.49971000       8.41043000      -1.73685316       0.60958108       0.15183880
O        1.42195000       4.49272000       8.39716000       0.76336545       0.01139364       0.74612821
O        1.29979000       1.59756000       8.47002000       1.21967343      -0.47350162       0.73454193
O        4.61481000       4.57347000       8.46575000      -0.15812432      -1.38381467       0.27383925
Zn       4.37554000       1.72041000       1.99480000      -0.55937283      -1.45669206       0.03531157
Zn       1.63343000       4.28561000       6.34230000       0.16464427       1.07345704       0.02098726
Zn       1.61770000       1.16496000       2.23149000      -0.74714905       0.84864543      -1.40005841
Zn       4.56812000       4.37708000       6.43510000      -0.91160082       1.12233955      -0.94964267
Zn       5.50082000       1.65648000       5.34713000       1.86711789      -0.40074963       1.79019251
Zn       5.71061000       4.57074000       2.95710000      -0.26327989      -0.60938378       1.47268635
Zn       2.94584000       4.37360000       1.16954000       0.31401297       0.41801074      -0.80763970
Zn       2.85608000       1.54526000       7.46135000       1.57016284      -0.67670106      -0.36165800
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-155.89650628 magmom=8.0000191 free_energy=-155.91268855 stress="-0.015013379491200724 -0.017535865543944408 -0.012985498820730267 -0.017535865543944408 -0.031161389744328496 0.0012251717597900429 -0.012985498820730267 0.0012251717597900429 -0.038228716394211916" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.20567000       0.06547000       8.39114000      -2.70937438      -0.25607664      -1.07902415
Cr       0.10753000       3.13424000       8.48026000      -1.20202799      -2.34300775       1.62864492
Cr       2.90104000       2.90290000       4.22931000       0.12407395       0.29650728       1.39903985
Cr       2.82295000       0.02091000       4.35023000       0.46620843      -1.14933227      -0.34074040
O        0.14990000       0.01266000       1.80932000      -2.26576581       0.69784523      -0.08572156
O        0.23580000       0.11407000       6.40807000      -0.33004590      -1.63700975       1.59103534
O        5.87701000       2.98407000       1.79153000      -0.57041459      -0.84246544       0.73966396
O        0.10470000       3.05060000       6.58712000       0.46047754       0.68437273       0.73557248
O        3.03891000       2.95151000       6.21693000      -0.05596308      -0.25031377      -0.36636047
O        2.59177000       2.85064000       2.49355000       0.98481477       0.23384546      -2.35806583
O        3.03554000       5.76799000       6.20609000       0.27577558       0.48511423       0.35058069
O        2.86551000       0.00960000       2.44773000       1.70146494      -1.43570394      -0.51348422
O        1.57227000       4.32272000       4.38194000      -0.34279148       0.94862237      -0.80587414
O        4.26439000       1.40240000       3.90849000       0.13710583       0.43735375       1.96955449
O        4.23951000       4.20220000       4.35483000       0.59265415       1.19916480      -1.15255086
O        1.56040000       1.47981000       4.35719000       0.28330277      -0.43558791       0.28067264
O        4.56978000       1.63527000       8.17243000       2.07127553      -0.55833529       2.60813912
O        1.46459000       4.40189000       0.09342000      -1.23365783       0.59893102      -1.92941559
O        1.38444000       1.42625000       0.30270000       1.20057583       2.03516911      -3.25281769
O        4.55739000       4.47810000       0.14645000       0.96203851       0.34030127      -1.46706857
Zn       4.41895000       1.55677000       1.85101000      -0.29843151      -0.59676256       0.38895355
Zn       1.59536000       4.28746000       6.41789000       0.59435592       1.29713951      -0.59632849
Zn       1.47154000       1.20171000       2.17677000       0.16476811       2.74445287       1.73200514
Zn       4.62214000       4.37778000       6.44867000      -1.70564230       1.45811660      -0.55156141
Zn       5.60296000       1.70424000       5.41922000      -0.11057978      -1.68357483      -1.89380455
Zn       5.75719000       4.55752000       2.92484000      -0.31853766      -1.89033594       2.62459902
Zn       2.90054000       4.34118000       1.21979000       1.46272550       0.24610959       1.18218809
Zn       2.83224000       1.51017000       7.48307000      -0.33838506      -0.62453972      -0.83783135
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.07540007 magmom=7.9995097 free_energy=-157.08260852 stress="-0.023543011444746704 -0.0033734437763180223 0.011991945157960454 -0.0033734437763180223 -0.032520355598488086 -0.0013381063748948696 0.011991945157960454 -0.0013381063748948696 -0.0536610006561394" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.19967000       0.11957000       8.33121000      -0.42918058       0.02764510       2.87607818
Cr       5.81376000       3.09425000       8.44829000       2.13192547      -0.42407922       2.39226018
Cr       2.96928000       3.05845000       4.20318000      -0.64027818      -2.82913043       0.95387078
Cr       2.86217000       0.02122000       4.32621000      -0.27308307       1.07237475      -0.62590649
O        5.73842000       0.09339000       1.78492000       2.04451391      -1.79510546       0.75460043
O        0.20234000       5.87247000       6.59421000      -0.79819906       0.32290164      -2.15874445
O        5.83670000       2.89073000       1.83725000       0.18954309      -0.05338515       0.24870626
O        0.18118000       3.02877000       6.66180000      -0.72193138      -0.02821752      -1.24193939
O        2.97906000       2.97806000       6.27155000       1.09788939       0.60297576      -0.93559535
O        2.71492000       2.78120000       2.35531000       0.89096313      -0.58856279       0.30348569
O        3.12716000       5.76059000       6.11665000       0.10819983       0.39459970       1.67357504
O        2.91321000       5.80870000       2.48948000       0.19412363       1.38158380      -1.07175156
O        1.57009000       4.45168000       4.26166000       0.01433330      -0.19697486       0.24508911
O        4.22585000       1.44246000       4.16087000       0.19056577       0.51337583       0.20533232
O        4.37027000       4.23610000       4.19846000      -1.05192734       0.96216442       1.13141333
O        1.61758000       1.47047000       4.55756000       0.63204773      -0.14879362      -1.44197905
O        4.71335000       1.61197000       8.37930000      -1.63084049      -1.33434735      -1.85759435
O        1.31323000       4.48196000       8.47717000       1.66547803       0.12146731       0.83307923
O        1.50901000       1.48156000       0.10233000      -2.61943043      -0.15648131       1.22478107
O        4.70049000       4.45082000       0.06385000      -2.06284616       1.41050958      -0.20220054
Zn       4.43386000       1.36031000       1.73223000      -3.15646723       1.33153099       2.99964499
Zn       1.59192000       4.35817000       6.47169000       1.21075180       0.38402955      -0.91533757
Zn       1.32714000       1.36393000       2.19192000       0.54861169       0.21304635       0.65147696
Zn       4.58685000       4.45224000       6.42713000      -1.02948999      -0.42324744      -0.80307550
Zn       5.70853000       1.66587000       5.42093000      -0.23854801      -1.15462271      -0.82365425
Zn       5.79149000       4.45222000       3.01575000       1.30970253       0.07308443      -0.49343494
Zn       2.91528000       4.32315000       1.31549000      -0.40537860       0.35435248      -1.32201293
Zn       2.82648000       1.44248000       7.44450000       2.82895121      -0.03269383      -2.60016720
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.6051449 magmom=8.0001526 free_energy=-158.6130095 stress="-0.022961019323594414 0.003368467290020264 0.0015477097142772142 0.003368467290020264 -0.03195428685910831 -0.0025887377497301207 0.0015477097142772142 -0.0025887377497301207 -0.015610228576117793" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.15192000       0.13622000       8.39122000      -0.85636007      -2.29982931       0.48151915
Cr       5.76036000       3.03556000       0.03991000       1.29516858       1.44660539      -1.57875061
Cr       2.99134000       3.05868000       4.24400000      -0.23634772      -1.82662016       0.01681640
Cr       2.90378000       0.06631000       4.28898000       1.54163575      -0.68699846      -0.26513566
O        5.79285000       5.84077000       1.86352000       0.77617465       1.40279863      -0.22516913
O        0.09091000       5.80227000       6.52857000       0.55859498       0.80564783      -0.16857648
O        5.80199000       2.82768000       1.88432000      -0.39383185       0.24428374       0.76702901
O        0.12500000       3.06072000       6.62484000      -0.05436687       0.02451481      -0.23567169
O        3.08873000       3.08795000       6.14357000      -0.56396058      -0.28774398       0.67632118
O        2.99064000       2.64854000       2.27927000      -0.80953945       0.82559298       0.53000223
O        3.13744000       5.84098000       6.18065000      -1.15231124      -0.36743753      -0.37975564
O        2.96789000       0.01301000       2.41502000      -0.62759711       0.18701493      -0.15857981
O        1.64327000       4.53216000       4.17613000       0.02406083      -1.33143116       0.27654094
O        4.15690000       1.53130000       4.41674000       0.94281292       0.35336223      -1.04369127
O        4.28899000       4.41482000       4.22834000       0.13509734       0.69951221      -0.08681618
O        1.75929000       1.43273000       4.46580000      -2.58948551       1.50336412      -0.67552040
O        4.64864000       1.44968000       8.30343000      -1.27501973       0.81657354       0.20137076
O        1.37554000       4.56223000       0.03141000       0.29081843      -0.88759327       0.31163597
O        1.28730000       1.52847000       8.48497000       1.09681999       0.52149250      -0.11556622
O        4.56725000       4.55847000       8.44453000       0.00077392      -0.79485137       0.79788462
Zn       4.31747000       1.25492000       1.76606000      -0.44308519       0.34914360       0.95340315
Zn       1.63705000       4.43302000       6.47506000      -0.15759869      -0.10450211       0.02999447
Zn       1.25121000       1.50635000       2.24633000       1.43118662      -1.00186111       0.39420348
Zn       4.51633000       4.49248000       6.37599000       0.37806261      -0.78868006      -0.22174265
Zn       5.78982000       1.57573000       5.38073000       0.59370733      -0.41001836       0.46004482
Zn       5.86356000       4.36529000       3.08026000       0.09538935       0.12583257       0.29557941
Zn       2.92152000       4.32411000       1.33830000      -0.08589469       0.23575276      -1.08949609
Zn       2.91200000       1.39270000       7.32067000       0.08509540       1.24607506       0.05212625
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.03936096 magmom=7.999713 free_energy=-159.04729229 stress="-0.013201857975831975 0.004863131579157294 0.0003798931229542506 0.004863131579157294 -0.02299441803214209 -0.00023627830108454424 0.0003798931229542506 -0.00023627830108454424 -0.01959080067859645" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07631000       0.03421000       8.47006000      -0.31824020       0.69348032      -0.57362750
Cr       5.79809000       3.05576000       0.03783000       0.36913017      -0.81584938      -0.84871700
Cr       3.00128000       2.98127000       4.27877000      -0.99482319       1.11686707      -0.98456469
Cr       2.99147000       0.08575000       4.24030000      -1.39681988       0.00500455       0.12963864
O        0.13555000       0.00030000       1.88744000      -1.57052502       0.36903914       0.33067192
O        0.09816000       5.88087000       6.47663000      -0.07251177      -1.06194975       1.09937049
O        5.70960000       2.84616000       1.94099000      -0.10392010      -0.28520664      -0.39074748
O        0.04245000       3.10670000       6.59149000       0.39882668       0.25359234      -0.02212168
O        3.06239000       3.09827000       6.12568000      -0.44243856      -0.54695457       0.96810020
O        3.05094000       2.73544000       2.34868000      -0.89686319       0.62667469       0.14458061
O        2.94058000       5.81877000       6.13126000       0.49441511       0.40343195      -0.12553495
O        2.83913000       0.09810000       2.38989000      -0.51002236      -0.89473016      -0.45037592
O        1.72780000       4.43953000       4.17247000      -0.34598456      -0.13987839       0.06544244
O        4.18544000       1.56002000       4.42052000       0.69458147      -0.80032548      -0.62315356
O        4.20564000       4.57813000       4.23943000       2.09131804      -1.20002512      -0.52942532
O        1.59092000       1.58993000       4.25949000       0.25920886      -0.31127631       0.43838137
O        4.52203000       1.45208000       8.27180000       0.79625564       0.30768638       1.83335645
O        1.38845000       4.49839000       0.11602000      -0.64130829      -0.60635085      -0.84740879
O        1.20333000       1.60101000       8.43301000       0.79446764      -0.44602244      -0.09415326
O        4.48766000       4.48619000       0.00436000       0.92225449       0.04048001       0.15599615
Zn       4.21052000       1.21484000       1.84530000       1.73185666       1.09257933      -0.69660392
Zn       1.65990000       4.47798000       6.47115000      -1.91059653      -0.88634153       0.45361091
Zn       1.26245000       1.56555000       2.29963000       0.80364411      -0.21281361      -0.31691135
Zn       4.48318000       4.48928000       6.33271000       0.70772040       0.21756389       0.05493537
Zn       5.87544000       1.49583000       5.37102000       0.31442300       0.74126203       0.40404350
Zn       0.04607000       4.31762000       3.13320000      -0.24499552       0.92436095       0.31281225
Zn       2.92694000       4.33438000       1.30460000       0.09728326       0.25808175      -0.35774955
Zn       2.97462000       1.42134000       7.21708000      -1.02633638       1.15761982       0.47015465
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.17967424 magmom=8.0000548 free_energy=-158.18142833 stress="-0.01299817372169709 -0.0025965563571404226 0.004577157071695551 -0.0025965563571404226 -0.032239383186236044 0.003437254706194749 0.004577157071695551 0.003437254706194749 -0.04914480336798584" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87423000       5.85772000       0.03569000       0.07923043       2.06737688       0.78303392
Cr       5.87019000       3.03155000       8.47063000      -0.56348620      -3.30588904       1.00576968
Cr       2.96774000       2.94294000       4.26880000       0.90192537       1.60973456       0.60704451
Cr       3.02741000       0.07839000       4.18219000      -0.47583586      -1.18143902      -0.31099676
O        0.03147000       0.15410000       1.87966000      -0.43781967      -1.26437641       0.75422624
O        0.09107000       5.81910000       6.68038000      -0.53886006       0.81427165      -1.51192585
O        5.62088000       2.86123000       1.88070000       1.07584917       0.47394547       0.51272196
O        0.02267000       3.16551000       6.59430000      -0.21911713      -1.16480995      -0.90618746
O        2.92897000       3.03291000       6.19910000       0.85100604       1.60488065      -1.06319248
O        2.90807000       2.95707000       2.47339000       0.21232651      -1.69731979      -1.54388352
O        2.84881000       5.87003000       6.00980000       0.87783597      -0.01924971       1.09998047
O        2.63759000       0.00595000       2.35441000       1.07157856       0.92558596      -0.27292944
O        1.74865000       4.33676000       4.21512000      -0.68410146       1.37540204       0.56499265
O        4.29252000       1.45379000       4.27648000      -0.28464027       0.31533797       0.01188601
O        4.36128000       4.56495000       4.14052000      -0.90678817      -0.33746009       1.13515113
O        1.52524000       1.70134000       4.20411000       0.84899466      -1.58997354       1.11850652
O        4.60379000       1.51133000       0.05430000      -1.60577024      -0.65012987      -2.18868996
O        1.24426000       4.36762000       0.04949000       2.26157234       1.22630012       0.56601474
O        1.23663000       1.56709000       8.38060000       0.63428560      -0.40521891       0.30764065
O        4.56666000       4.42494000       0.09737000      -0.65076991       0.86106084      -0.46322630
Zn       4.19648000       1.23199000       1.90090000      -0.04686386       0.89239861       0.90551449
Zn       1.58338000       4.47155000       6.47975000      -0.47241519      -0.46967697      -0.17865240
Zn       1.31631000       1.60771000       2.31343000      -0.68025325       0.12501907      -1.70874351
Zn       4.48714000       4.49275000       6.29989000      -0.61104318      -0.00720134      -0.44682945
Zn       0.09027000       1.45231000       5.39790000      -0.64475054       0.29215772       1.11083888
Zn       0.09882000       4.31560000       3.19250000       0.22069558       0.28723618      -1.13915228
Zn       2.93905000       4.36023000       1.24594000      -0.21793043       0.28335497      -1.01105824
Zn       2.98098000       1.50785000       7.15723000       0.00514519      -1.06131807       2.26214580
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.83281854 magmom=7.9998833 free_energy=-158.84619292 stress="-0.006316144018471001 -0.010313242863167862 -0.003588352772947915 -0.010313242863167862 -0.013552259425155132 0.00047151350243944347 -0.003588352772947915 0.00047151350243944347 -0.027325022323780996" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79093000       5.86935000       0.15222000       0.81323330      -0.42669518      -0.95159236
Cr       0.07193000       2.83363000       8.45201000      -0.54868164       1.29419070      -0.04094382
Cr       2.95726000       2.98653000       4.26911000       0.85333936      -0.31665770      -0.71781701
Cr       3.03640000       5.90120000       4.10628000      -0.35686042       0.86289000       2.01254538
O        5.65707000       0.04096000       1.97763000       1.40258817       0.03010122       0.27315040
O        5.81945000       5.86219000       6.71716000       0.57747516      -0.56845966      -0.61137554
O        5.77483000       2.95069000       1.82386000       0.01766556      -0.63907782       0.69483725
O        5.83133000       2.97906000       6.52199000      -0.11120194       0.92549536       0.90776681
O        2.95000000       3.22386000       6.10010000       0.40882033      -1.29199736       1.70811773
O        2.78302000       2.89719000       2.36372000       1.26380328       0.51581834      -0.38670517
O        2.98434000       0.06332000       6.04377000       0.00369276      -1.02074312      -0.05449454
O        2.63491000       0.07365000       2.27389000       0.05262387      -0.35424435       0.14638255
O        1.66251000       4.46924000       4.38232000      -0.17360935       0.13223394      -0.69241154
O        4.34411000       1.36552000       4.09121000      -0.04197827       0.68169038       0.79985766
O        4.33205000       4.44242000       4.21839000      -0.09442957      -0.11849106      -0.87751287
O        1.73297000       1.52944000       4.38468000      -0.64185701      -0.37709119      -1.00038281
O        4.49771000       1.47633000       8.46536000       0.22464507      -0.05066898       0.46513526
O        1.34626000       4.36483000       0.06925000      -0.86488469       0.20182042      -0.79877597
O        1.35024000       1.43669000       8.40156000      -0.81260417       0.04306113       0.48567609
O        4.55742000       4.49668000       0.07834000       0.21691352      -0.80946562      -0.78616552
Zn       4.18154000       1.32456000       2.02873000       0.22044573       1.51242635      -0.27527598
Zn       1.43430000       4.43275000       6.47130000       0.12519912       0.90322668      -0.00886917
Zn       1.34856000       1.66392000       2.22565000      -1.10236491      -1.24081500      -0.07626885
Zn       4.46134000       4.50237000       6.24069000      -0.01077286       0.28517432       0.69984548
Zn       0.17704000       1.41570000       5.49747000      -0.73837041      -0.45852283      -0.77494424
Zn       0.17474000       4.34343000       3.20532000      -0.72984871       0.42486358      -0.74766322
Zn       2.94752000       4.41306000       1.11675000      -0.08097296      -0.17498376       0.30648055
Zn       2.98203000       1.57863000       7.20096000       0.12799167       0.03492122       0.30140343
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.49004522 magmom=8.0000857 free_energy=-156.50447689 stress="-0.03420617524217465 -0.004393497126730761 -0.011204757944249738 -0.004393497126730761 -0.046534541112435136 0.013043333586758578 -0.011204757944249738 0.013043333586758578 -0.030977345085224203" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73238000       5.86777000       0.23806000       0.90785748      -2.69023721      -1.48164020
Cr       0.11543000       2.65649000       8.44510000      -1.34141284       4.30786984       0.18945406
Cr       2.97724000       3.01164000       4.23615000      -0.96308058      -2.94542649       0.10585923
Cr       3.02729000       5.82652000       4.13766000       0.56412073       1.36081367       0.84213869
O        5.62984000       5.81944000       2.05351000       0.20393909       1.83466331      -0.88745725
O        5.75083000       5.81540000       6.65475000       1.05169561      -0.08456455       0.36420116
O        0.07329000       2.95646000       1.84137000      -1.74561560       0.05029026       0.14755526
O        5.75209000       2.89822000       6.63965000       0.56958636       0.53651442      -0.71220030
O        3.01884000       3.19888000       6.16123000      -1.11362965      -0.58826181       0.51078355
O        2.88799000       2.92298000       2.21135000      -0.47530965       0.71054257       0.45292075
O        3.13381000       0.01102000       6.05923000      -1.10164559       0.53275656       0.55704424
O        2.70731000       0.10138000       2.27151000      -0.16613439      -0.46070532      -0.27563779
O        1.56879000       4.60448000       4.44590000       0.17839511      -1.60637339      -0.35573200
O        4.33780000       1.43715000       4.09026000       0.74195794       0.36686589       1.25694581
O        4.20518000       4.32909000       4.15262000       2.08341277       1.92256861      -0.77977971
O        1.91881000       1.32989000       4.42432000      -2.74696510       2.10454899      -0.17921933
O        4.51025000       1.42669000       8.41074000       0.24024078       0.05688016       1.75516778
O        1.27467000       4.41570000       8.47547000       0.10860099      -0.45044361       0.11118430
O        1.32931000       1.31001000       0.02119000       0.31119094      -0.39743516      -0.71756584
O        4.59668000       4.47940000       8.40170000      -0.67317163      -0.84608919       0.62068784
Zn       4.17975000       1.50522000       2.17098000       1.38590113      -0.14918596      -1.24986672
Zn       1.27364000       4.42988000       6.45559000       1.61380884       0.10593081      -0.24883034
Zn       1.33576000       1.65973000       2.10903000       1.54762860      -1.92592584       1.15955364
Zn       4.43104000       4.52716000       6.21566000       0.06448127      -0.81379021       1.11433782
Zn       0.24028000       1.35538000       5.57962000      -0.30693114       0.31669057      -1.95979947
Zn       0.23219000       4.39159000       3.16997000      -0.82355735      -0.43592059      -0.18469655
Zn       2.96157000       4.46898000       0.97545000      -0.26482538       0.09617473       0.37170556
Zn       2.97814000       1.64661000       7.27151000       0.14946126      -0.90875106      -0.52711420
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.29018054 magmom=7.9999279 free_energy=-157.29476202 stress="-0.016792510813549377 0.001367314684011647 -0.0031988534743697095 0.001367314684011647 -0.026717979706023683 0.009891855563393826 -0.0031988534743697095 0.009891855563393826 -0.025802073999406098" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72564000       5.72922000       0.20783000       0.84616693       0.49296047      -1.60177944
Cr       0.06756000       2.71105000       8.45955000      -1.03243671       1.81564045       0.61294601
Cr       2.97935000       2.91492000       4.19532000       0.73242003       1.49147051       0.53191145
Cr       3.01570000       5.85002000       4.26128000       0.26855964       0.79308890      -1.31253822
O        5.69769000       0.09011000       1.93906000       0.35336694      -0.39232672       1.77768326
O        5.87167000       5.78684000       6.67833000      -1.24968712       0.64955220      -0.01655204
O        5.82794000       2.91113000       1.88822000       0.67022239      -0.29531227       0.27345738
O        5.80456000       2.91119000       6.67614000      -0.21436966      -0.90758439      -1.41015030
O        2.86321000       3.07140000       6.19885000       0.25675285       1.73558541      -0.89797939
O        2.94176000       3.10842000       2.24865000      -1.24009553      -0.94574088       0.46471587
O        3.05482000       0.02384000       6.08900000      -0.60604716       0.01926734       0.82830641
O        2.77721000       0.02408000       2.31933000       0.04232485       0.94800583       0.21641457
O        1.62382000       4.44590000       4.39624000       0.54884524      -0.17291153      -0.23406921
O        4.34271000       1.58713000       4.36212000      -0.45691319      -0.76020122      -0.65242834
O        4.32926000       4.40133000       3.94185000      -0.83215323       0.62910459       2.14923820
O        1.70223000       1.55261000       4.31180000      -0.31548160      -1.27215653      -0.86152154
O        4.63866000       1.39234000       0.18681000      -2.23763389       0.35304875      -1.26132864
O        1.12917000       4.36251000       8.44009000       2.35380776      -1.04260149       1.38375153
O        1.30402000       1.18925000       0.01156000       0.59664468       1.01744155      -0.41143528
O        4.56766000       4.33495000       8.37178000      -0.59780882      -0.33543138       0.32656513
Zn       4.25206000       1.68981000       2.25615000       0.77606968      -1.10539652      -0.41675428
Zn       1.20412000       4.43069000       6.42135000       2.96785327      -1.11859526      -1.10236381
Zn       1.38390000       1.55351000       2.04747000       0.89784848      -0.37395129       0.90008671
Zn       4.40385000       4.51617000       6.25277000      -0.51701454      -1.08390906       0.02768413
Zn       0.28767000       1.30786000       5.56844000      -0.74871128       1.36148424      -0.89811938
Zn       0.23770000       4.42290000       3.10590000      -0.54422398       0.05517824      -0.48482780
Zn       2.96664000       4.53268000       0.86095000      -1.09549225       0.20806710       1.09965016
Zn       2.97204000       1.64455000       7.32317000       0.37718619      -1.76377702       0.96943686
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.2639439 magmom=7.9999855 free_energy=-157.27935321 stress="-0.02010475069466199 0.0012015128887842526 0.0034220602765145528 0.0012015128887842526 -0.010675677848463086 0.002079191499084943 0.0034220602765145528 0.002079191499084943 -0.01959774023186146" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77891000       5.62631000       0.11743000       0.66296805       3.25153252       0.43118409
Cr       5.85233000       2.82796000       0.01368000       0.11860861      -2.76558506      -0.56178074
Cr       2.99894000       2.88652000       4.19009000      -0.89415220       1.78418113       0.52178980
Cr       3.01295000       0.00093000       4.32273000      -0.44182113      -0.28854444      -0.95085480
O        5.83511000       0.15500000       1.95682000      -0.29262157      -0.93768204       0.44828457
O        5.79710000       5.83217000       6.73300000      -0.25548655      -1.35707410      -1.24086354
O        5.81490000       2.88458000       1.92973000       0.91617980       0.48247124      -0.07276928
O        5.82811000       2.85543000       6.56152000      -0.32377203       1.25995908       0.96853370
O        2.77509000       3.18578000       6.07419000       1.16118393      -1.30040767       1.50578938
O        2.76317000       3.09793000       2.40148000       0.80431560      -0.58755224      -1.29843872
O        2.83115000       0.03962000       6.19003000      -0.22292410      -0.35036913      -0.23767198
O        2.88403000       0.10661000       2.42947000       0.73766981       0.11243551      -0.66548434
O        1.78847000       4.33766000       4.28481000      -2.10016537       1.99826915      -0.18653558
O        4.24182000       1.59463000       4.50826000       0.36077053      -0.94618402      -0.83911423
O        4.30581000       4.58459000       4.13141000       0.74297479      -0.71598752       0.83627798
O        1.48598000       1.66175000       4.05440000       0.97931763      -1.38690637       1.26668037
O        4.45411000       1.37816000       0.19233000       0.30791140      -0.06427897      -0.58774667
O        1.27631000       4.22100000       0.15196000      -1.18432105       0.64035659      -1.25844526
O        1.30662000       1.30274000       8.42318000      -0.53566099       0.55882257       0.91424365
O        4.49700000       4.16670000       8.42306000      -0.07063562       0.95782572      -0.13684462
Zn       4.35018000       1.80478000       2.31499000      -0.57497885      -2.02895117      -0.72516786
Zn       1.27445000       4.38764000       6.33533000       0.31943052       0.25901126      -0.14219658
Zn       1.48164000       1.42903000       2.03317000      -0.22557747       0.58106469      -0.29951664
Zn       4.34995000       4.44911000       6.29051000      -0.06919520      -0.34957739      -0.00581733
Zn       0.29687000       1.32216000       5.50379000      -0.44453426       0.35979234      -0.52371155
Zn       0.21171000       4.44964000       3.02334000       0.02266758       0.21459674       0.61207383
Zn       2.92283000       4.60631000       0.82169000       0.51866989       0.24013789       2.48591535
Zn       2.98635000       1.56103000       7.40845000      -0.01682173       0.37864371      -0.25781302
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.99214338 magmom=7.9997055 free_energy=-157.99544933 stress="-0.022987590975837566 -0.004472038018144573 0.002346767379568044 -0.004472038018144573 -0.01809126241994905 0.002465366775872505 0.002346767379568044 0.002465366775872505 -0.030832633673891642" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85308000       5.71403000       0.06653000      -0.72559594       0.84786723      -0.70839045
Cr       5.76876000       2.79915000       0.02777000       0.05349255       0.63033851      -0.44950810
Cr       2.95134000       2.95054000       4.21850000      -0.48670976       0.79723063       0.76581301
Cr       2.97997000       0.04202000       4.30713000      -0.39098050      -0.26609304       0.23012010
O        0.01244000       0.02206000       1.90646000      -0.23042415       1.39724677      -0.38361091
O        5.68896000       5.67007000       6.67171000       0.84812577       1.42901217      -0.38431117
O        0.07769000       2.90098000       1.92819000      -1.01934832      -0.73899264       0.34214807
O        5.79311000       2.97291000       6.63462000       0.55629455      -0.96658305      -0.67843812
O        2.88746000       3.03244000       6.15227000      -0.65977458      -0.20949439       0.22530346
O        2.77302000       2.98302000       2.40106000       0.94362389       0.57332594      -1.05421421
O        2.62657000       5.90056000       6.19638000       0.32690921       0.31999266       0.11959862
O        3.12876000       0.18445000       2.43677000      -0.11341734      -0.62946306      -1.32094473
O        1.68350000       4.58139000       4.16022000      -0.39741392      -1.41906107       0.72231956
O        4.15388000       1.48033000       4.46060000       1.58183974       1.36003179      -0.36801484
O        4.32054000       4.62390000       4.44252000       0.02584954      -0.99670260      -2.31655235
O        1.54954000       1.54330000       4.07203000       0.59741152      -0.21019764       0.71301292
O        4.44071000       1.35577000       0.09257000       0.90842384      -0.29174356       0.73934993
O        1.19353000       4.24863000       0.12228000       0.74104198       1.39014789      -0.68257297
O        1.17634000       1.48973000       8.48415000       1.20561378      -1.54635404      -0.26165995
O        4.49909000       4.24342000       8.46914000      -0.30361664       0.58671338       0.56652511
Zn       4.41747000       1.80719000       2.33011000       0.27322769      -1.27603470      -0.59597920
Zn       1.35995000       4.35296000       6.24984000      -0.50374149      -0.05074264       0.41554158
Zn       1.55491000       1.34659000       2.00963000      -0.39404764       0.58716167       0.29131568
Zn       4.29852000       4.36836000       6.32507000      -0.01529192      -0.06655962       1.21175710
Zn       0.27568000       1.36472000       5.43254000      -1.34705536      -0.05806614       1.06074212
Zn       0.18536000       4.47584000       2.98389000      -0.54314341      -0.70953666       1.32059022
Zn       2.89784000       4.68321000       0.91874000       0.10720288      -0.53977470       1.58744710
Zn       2.98429000       1.50027000       7.45518000      -1.03849595       0.05633093      -1.10738756
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.86087366 magmom=8.0006294 free_energy=-157.87721683 stress="-0.018593992930145745 -0.013608672550166824 -8.910630585079627e-05 -0.013608672550166824 -0.02881322130199942 -0.0035257668827918527 -8.910630585079627e-05 -0.0035257668827918527 -0.020178619779046024" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87994000       5.85358000       8.47867000      -0.68723500      -1.30582232      -1.33144117
Cr       5.70570000       2.79128000       0.00946000       1.86172396       2.50931930       0.24394743
Cr       2.87180000       3.05540000       4.26750000       1.57118967      -0.98768778      -1.24014701
Cr       2.94867000       0.06665000       4.29863000       1.93649091      -0.23883707      -0.03906888
O        0.01442000       0.07576000       1.78516000       0.51698999      -0.05602670       2.13104256
O        5.75607000       5.75902000       6.54627000      -0.38221739      -0.01460211       0.20280948
O        0.09983000       2.81125000       1.93177000       0.66288869       0.85206475      -0.10550717
O        5.83611000       2.93511000       6.66839000      -0.00776744       0.10667715      -0.81782399
O        2.88565000       2.85414000       6.24218000      -0.42429575       2.00143683      -0.58123285
O        2.98300000       2.98442000       2.26424000      -0.91986061       0.23195512       0.35188742
O        2.58829000       5.89561000       6.16422000       1.67579062      -0.52290361       0.21467759
O        3.30586000       0.13923000       2.27561000      -1.53880635       1.09428559       1.68982327
O        1.56866000       4.65465000       4.17373000       0.37735120      -1.57213373       0.29387981
O        4.24695000       1.51042000       4.34565000       0.75437604       0.44871108       0.16081261
O        4.29264000       4.47356000       4.33177000      -0.70180508       0.32481861      -0.21333613
O        1.74502000       1.43234000       4.26161000      -1.64528385       1.17566214      -0.94172375
O        4.62511000       1.35247000       0.08005000      -2.37976916       0.47252109      -0.99274753
O        1.14952000       4.47303000       8.44115000       1.69312598      -1.26153725       0.68407584
O        1.23807000       1.41019000       8.48840000       1.08455932       0.47724817      -0.38137111
O        4.49141000       4.47334000       0.08127000      -0.00453040      -1.22297695      -1.12842636
Zn       4.48852000       1.73777000       2.31443000      -0.14098775      -1.07878725       0.34525228
Zn       1.41271000       4.31835000       6.19401000      -1.07936335       0.04054287       1.17818795
Zn       1.61039000       1.30729000       1.99754000       0.37338151       1.11336094       0.42812197
Zn       4.25310000       4.29099000       6.41174000       0.67889723       0.75460984       0.35560248
Zn       0.18797000       1.40180000       5.41596000      -1.11811757      -0.20660041       0.02486328
Zn       0.12201000       4.47031000       3.00205000      -1.39415967      -0.15606468      -0.16775321
Zn       2.88460000       4.72471000       1.10178000      -0.64131302      -2.21059012      -0.72072850
Zn       2.93064000       1.43985000       7.44884000      -0.12125273      -0.76864349       0.35632369
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.50613267 magmom=7.9998859 free_energy=-158.51547027 stress="-0.01829663578249113 -0.004291702531876067 -0.000712224080158042 -0.004291702531876067 -0.02353050919640532 -0.005073390869941223 -0.000712224080158042 -0.005073390869941223 -0.03675286478752743" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87254000       0.02116000       8.34174000       0.50920077      -0.41641608       1.85725248
Cr       5.74132000       2.92019000       8.49262000       1.72401898       0.17686821       0.16657679
Cr       2.88118000       3.10157000       4.23298000       1.04669725      -3.42633184      -0.86274667
Cr       3.01596000       0.07556000       4.29630000      -0.12900798       0.56889428       0.05050844
O        0.08572000       0.11868000       1.90153000      -0.31478633      -0.02196168      -0.35673536
O        5.80651000       5.85517000       6.54561000      -0.10401670      -1.27796179      -0.75483103
O        0.19462000       2.86999000       1.85173000      -0.39417355       0.07832801       0.03077057
O        5.87811000       2.91127000       6.62130000      -0.46852654       1.25281759      -0.11665901
O        2.80968000       3.00211000       6.15201000       0.92602333      -0.94823219       0.42061504
O        3.01997000       3.03621000       2.31071000      -0.47946817      -0.96259967      -0.17376825
O        2.91130000       5.80270000       6.12311000       0.19274719      -0.21512868       0.59105232
O        3.15761000       0.24047000       2.41070000       0.12542340      -1.01772782      -0.56181127
O        1.59920000       4.43757000       4.22138000      -1.06361467       1.50598440      -0.60286975
O        4.36596000       1.61415000       4.28375000      -0.67416968      -0.46075677       0.24400274
O        4.14663000       4.33717000       4.11320000       1.85235180       2.23464591       0.73058404
O        1.74602000       1.57938000       4.27577000      -0.84235684      -0.61558465      -0.04344621
O        4.49314000       1.44975000       8.38735000       1.25846029       0.31534155       1.00591319
O        1.35850000       4.56419000       8.37949000      -0.46771008      -0.77482550       0.48781824
O        1.37590000       1.34025000       8.43848000      -1.82025407       1.20649367       0.92983477
O        4.57120000       4.50351000       0.01408000      -0.79704147      -0.68994587       0.28196330
Zn       4.56159000       1.61752000       2.29960000       0.70596095       0.08482611      -0.50003345
Zn       1.40461000       4.28939000       6.20903000      -1.17028373       1.18120441       1.21285089
Zn       1.68218000       1.33206000       2.01579000      -1.25495391       1.71359009      -0.27723484
Zn       4.23859000       4.25218000       6.52372000       0.68267748       0.63630772      -0.07066362
Zn       0.04257000       1.43517000       5.40589000       0.32707065       0.31190726      -0.86372184
Zn       5.86756000       4.44809000       3.01350000       0.00973203      -0.01989861       0.07592235
Zn       2.84043000       4.65641000       1.26581000       0.05891939      -0.81751364      -1.15519305
Zn       2.88094000       1.34777000       7.43251000       0.56108020       0.39767559      -1.74595083
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.06069146 magmom=7.999899 free_energy=-158.06745048 stress="-0.01941264879053714 0.012635117955904204 -0.004684400647571851 0.012635117955904204 -0.030512422753734895 -0.0012431395478767432 -0.004684400647571851 -0.0012431395478767432 -0.04755837918915164" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01045000       0.06514000       8.31122000      -0.52499964      -0.34369095       1.87970045
Cr       5.87109000       3.06034000       8.48673000       0.55291988      -1.53073142      -0.60459808
Cr       2.93292000       3.01419000       4.16365000      -0.83419788       1.02744233       1.70838709
Cr       3.08504000       0.10294000       4.32133000      -2.10760880      -0.97623633      -0.45141540
O        0.10084000       0.12906000       1.93663000      -0.03784223      -0.09522943      -0.90479227
O        5.85499000       5.74545000       6.49233000       0.33650298       1.01822602      -0.31435954
O        0.21330000       2.96671000       1.75658000      -0.37680201      -0.15982034       1.85143101
O        5.82647000       3.06414000       6.58040000      -0.16106882      -1.11969802      -0.36220796
O        2.88941000       2.99701000       6.07347000      -0.35100947      -0.67523870       0.64411711
O        2.96426000       2.91559000       2.36129000       0.93816443      -0.22071797      -1.58304478
O        3.24878000       5.73242000       6.10758000      -1.75360411       1.52443688       0.83610655
O        3.02040000       0.17524000       2.48992000       0.56888960      -0.37444330      -1.66732269
O        1.57352000       4.40380000       4.15981000       0.47196839       0.90015223       0.49880035
O        4.28310000       1.60361000       4.26696000       0.34924290      -0.24967504      -0.43998029
O        4.23230000       4.52686000       4.06825000      -0.51321984      -0.99374911       1.22748703
O        1.62746000       1.61099000       4.25217000       0.15812612      -0.97932533       0.37349403
O        4.56577000       1.61152000       8.36246000      -0.26250090      -0.68599339       0.56274742
O        1.45318000       4.52073000       8.41498000      -0.74126757      -0.01929295      -0.14823886
O        1.19726000       1.47082000       0.00071000       1.96677292       0.19941676      -1.11836803
O        4.61245000       4.41799000       0.04190000      -0.80637886       1.68494037       1.06054690
Zn       4.66042000       1.50001000       2.25645000      -0.39782815       0.26036051      -0.65846546
Zn       1.34980000       4.31445000       6.28350000       1.34328410       0.45048128      -0.94414977
Zn       1.68642000       1.44177000       2.02662000      -1.52527003       0.31475951      -0.00905508
Zn       4.26151000       4.23981000       6.61622000       0.29769267      -0.36359302      -0.70583924
Zn       5.80400000       1.48188000       5.36619000       1.17514617       0.09954899       0.52420330
Zn       5.73663000       4.42990000       3.01872000       1.72827894       0.27592580      -0.32069560
Zn       2.79384000       4.53499000       1.36118000       0.22845706      -0.02377279      -0.81522209
Zn       2.85758000       1.28096000       7.34311000       0.27815216       1.05551740      -0.11926610
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.91500719 magmom=8.0001442 free_energy=-157.92596475 stress="-0.01384466337358254 0.009713047393132952 7.603790269962226e-05 0.009713047393132952 -0.039288316408317925 -0.012111147783638913 7.603790269962226e-05 -0.012111147783638913 -0.010429400162921165" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00192000       0.09354000       8.39885000      -0.40567348       1.01932416      -0.53701641
Cr       0.12168000       3.13603000       8.46118000      -1.79067269      -2.01449136       0.94137178
Cr       2.91262000       2.97038000       4.18847000      -0.47041806       0.68739950       0.10726501
Cr       3.03500000       0.07878000       4.32757000      -2.23153193      -0.85450096      -1.52418209
O        0.14696000       0.09127000       1.78150000       1.17987639      -0.30785906       0.82718227
O        0.06397000       5.82563000       6.44324000      -0.27184278       0.15519108       1.34956398
O        0.12505000       2.98952000       1.90753000       0.43845174      -1.10261063      -0.62519108
O        5.78291000       3.02115000       6.50943000       0.57569447       0.52310967       0.63985787
O        2.94781000       2.85952000       6.08720000      -0.50045187       1.45517837       0.33564947
O        3.09529000       2.74333000       2.23509000       0.17233173       0.84341833       0.66400639
O        3.21612000       5.87110000       6.15779000      -0.32123062      -2.31332878      -0.49432725
O        3.04004000       0.05799000       2.31658000       0.08933858       1.51213967       0.82888619
O        1.68833000       4.50491000       4.16440000      -0.55363887      -0.49135170       0.33687677
O        4.20663000       1.53574000       4.17732000       1.54881400       0.26811313       0.04631653
O        4.22466000       4.59444000       4.24528000       0.88370071      -1.54489592      -0.32689244
O        1.59537000       1.44601000       4.27252000       0.45703354       0.19209120      -0.35519516
O        4.70483000       1.60061000       8.47750000      -0.66639094      -0.40182394      -0.53237242
O        1.37234000       4.48355000       8.44303000       0.49134287       0.59806085      -0.18515639
O        1.30568000       1.64055000       8.34734000       0.93329896      -0.96739964       0.52795405
O        4.59222000       4.53421000       0.24717000       0.04603757      -0.08457466      -1.65255342
Zn       4.73008000       1.40700000       2.17460000      -1.98218194       0.74367152      -0.01512279
Zn       1.35521000       4.36621000       6.31812000       1.21445556      -0.04101915      -1.32519637
Zn       1.60332000       1.56387000       2.03249000      -0.01534574      -1.12309273      -0.04612663
Zn       4.29404000       4.22430000       6.66992000      -0.76351834       0.96106144      -0.37385319
Zn       5.75317000       1.52738000       5.35224000       0.69786089      -0.74562583      -0.17316751
Zn       5.69110000       4.43513000       3.01258000       0.64448236       1.11180671       0.81067210
Zn       2.76032000       4.40860000       1.39580000       0.56846081      -0.32345638      -1.13679375
Zn       2.84070000       1.28514000       7.25338000       0.03171708       2.24546511       1.88754448
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.26739081 magmom=8.0000236 free_energy=-157.28326909 stress="-0.03133392861826486 0.005942401628133906 -0.0037911577669677106 0.005942401628133906 -0.040758513382496614 -0.0036464283988133952 -0.0037911577669677106 -0.0036464283988133952 -0.02805837844366578" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85042000       0.15042000       8.46250000       2.52349660      -1.34746639      -0.18200142
Cr       0.15836000       3.10180000       8.47834000      -0.79255419      -0.32137165       0.84297131
Cr       2.86891000       2.95620000       4.24507000       2.78175715      -1.13764891      -0.87665158
Cr       2.87500000       0.00457000       4.22734000       3.36303563       0.63640578      -0.69415394
O        0.42023000       5.89039000       1.76366000      -0.78260901       0.33430705       1.32631305
O        0.10906000       0.07697000       6.70525000       0.09554571      -0.56977896      -1.83391455
O        0.10571000       2.86202000       1.97203000      -0.27466399       1.36548808      -0.29383847
O        5.86779000       3.04981000       6.57880000      -0.16993584       0.41812739      -0.58933225
O        2.89168000       2.97583000       6.11588000      -0.09081725      -0.31394148       0.48256830
O        3.25782000       2.75089000       2.28452000      -1.61782675       0.52736970       0.72752979
O        3.01902000       5.69930000       6.09873000       0.11738756       1.05756161       1.02666470
O        3.07771000       0.16283000       2.32468000      -0.15142742      -1.59031179       0.02242743
O        1.78112000       4.48934000       4.20466000      -3.55688388      -1.42837533      -0.83558418
O        4.31815000       1.45163000       4.11901000      -0.52872704      -0.09728298       0.90994087
O        4.26378000       4.33276000       4.40045000       0.54251233       0.76059526      -1.21221533
O        1.65483000       1.35617000       4.25293000      -1.37143594       1.26185340       0.26124683
O        4.74613000       1.48180000       0.00815000      -2.35504925       2.05835402      -0.41346568
O        1.38185000       4.54358000       8.42978000       0.78371127      -0.29711007       0.07199183
O        1.45317000       1.69752000       8.34183000      -0.89781658      -0.67426932       1.88495872
O        4.63014000       4.66030000       0.16623000      -0.72068830      -1.31695708      -0.38273956
Zn       4.69915000       1.33847000       2.07095000      -1.18092242       0.10924240       0.90322190
Zn       1.43183000       4.42383000       6.29363000      -0.22606102       0.27226898       0.26439740
Zn       1.51344000       1.63831000       2.04177000       2.42901710      -1.23396411       0.08977563
Zn       4.29853000       4.25466000       6.69940000      -0.08201749       0.75064641      -0.84137355
Zn       5.74376000       1.54096000       5.33815000       0.57295615      -0.29717484       0.36240276
Zn       5.68639000       4.49248000       3.03471000       0.02455766      -0.29571194       0.49436014
Zn       2.74948000       4.26535000       1.36953000       0.39070225       1.99577229      -1.06588857
Zn       2.85165000       1.39377000       7.22207000       1.17475695      -0.62662753      -0.44961158
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.69015391 magmom=7.9998557 free_energy=-156.70032112 stress="0.0008263482956947165 -0.012546334435939364 0.0023943061084517356 -0.012546334435939364 -0.012173102838226112 0.005959000428574972 0.0023943061084517356 0.005959000428574972 -0.06258483931061991" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02422000       0.14998000       0.02935000       0.75756468      -1.27001268      -0.00724968
Cr       0.14303000       3.03334000       0.04354000      -0.97348916       1.92104958      -0.71168855
Cr       2.96953000       2.88421000       4.27832000      -0.60961777      -0.22157407       1.25567158
Cr       2.82263000       5.84052000       4.07685000      -0.27265649      -0.40922259       4.18895688
O        0.55196000       5.84831000       1.94760000      -2.17163095       1.27781710      -0.90215310
O        0.17264000       0.16498000       6.75639000      -0.06459613      -0.15044590      -1.30937039
O        0.02404000       2.96437000       1.88887000      -0.77604299      -0.13547720       0.40619772
O        0.08004000       3.17813000       6.66176000      -0.72370056      -1.04162707      -0.80746354
O        2.81985000       3.05684000       6.16835000       0.65704391      -0.54061404      -0.23885822
O        3.12449000       2.86049000       2.51733000       0.03390030      -1.08968538      -2.60146643
O        2.87003000       5.73728000       6.13281000       1.70578664       1.32432158      -0.63333036
O        3.09778000       5.90106000       2.37299000       0.67742397      -0.44246530      -2.45943835
O        1.47196000       4.26302000       4.08345000       2.00516320       0.89507399       1.01353974
O        4.28359000       1.31060000       4.22694000      -0.67483342       0.16870958      -0.37305265
O        4.36449000       4.11011000       4.34992000      -1.06139283       1.64482438       0.47735150
O        1.58355000       1.47493000       4.27382000       0.65313734      -0.71506022      -0.36671657
O        4.49783000       1.61199000       8.42166000       1.14364143      -0.49918556       0.92013610
O        1.49658000       4.50247000       8.43093000      -1.03359094      -0.31301574       0.04092597
O        1.38081000       1.65085000       0.18524000       0.90052283      -0.91371428      -2.34347865
O        4.66134000       4.59336000       0.01852000      -0.15198523      -0.15265618       1.73743084
Zn       4.58630000       1.27387000       1.99569000      -0.25471464       0.96535074       0.82357049
Zn       1.50232000       4.49639000       6.27267000      -1.93165006      -0.21658294       0.17030888
Zn       1.53289000       1.66276000       2.07565000       0.67949406      -0.41810962       1.87307849
Zn       4.29017000       4.33326000       6.67209000      -0.11429804       0.52221674      -1.51405326
Zn       5.77448000       1.53979000       5.34173000       0.71544446       0.40908922       0.89148763
Zn       5.68454000       4.54966000       3.09115000       0.40263152      -0.78762678      -0.01732453
Zn       2.75875000       4.19909000       1.28015000       0.72742690       1.39667616      -0.46297289
Zn       2.92517000       1.50333000       7.17601000      -0.24498205      -1.20805353       0.94996134
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.35197238 magmom=8.0001518 free_energy=-157.36190289 stress="-0.009438501113846738 -0.026879302238536323 -0.0005358554973616552 -0.026879302238536323 -0.028470499798719823 0.012180662735083147 -0.0005358554973616552 0.012180662735083147 -0.030861686001453854" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13239000       0.07138000       0.07579000      -0.87191236      -0.38560532      -2.20704837
Cr       0.07591000       3.04343000       0.06996000      -0.94903190      -1.12216876      -0.94797662
Cr       3.06356000       2.80047000       4.34816000      -1.63151594      -0.91732690      -1.69733618
Cr       2.78332000       5.74520000       4.10487000       0.72541884      -0.66137894       0.38899008
O        0.20588000       0.14441000       1.95301000       0.12955812       0.13028921       0.83608928
O        0.20244000       0.15680000       6.62667000      -0.54223199      -1.23277647       0.89541173
O        5.69088000       3.07487000       1.83038000       0.87952406      -1.05191938       1.38415131
O        0.03385000       3.12175000       6.62399000      -0.59582123       0.02914944      -0.26386859
O        2.87264000       3.05878000       6.12497000      -0.18551982       0.76103951       0.94375328
O        2.98036000       2.79288000       2.41900000       1.53069403       0.36052855      -0.13641847
O        3.00576000       0.06308000       6.03640000      -0.29723212      -2.18543570       0.46798409
O        3.19519000       5.64686000       2.22342000      -0.46731244       1.97512477       2.00538077
O        1.54228000       4.19247000       4.12705000       0.62197884       1.32369453       0.42601300
O        4.08448000       1.23892000       4.29474000       2.27215913       1.47672663      -0.56661744
O        4.25348000       4.20126000       4.36170000       0.64971533       1.86492115       0.09813515
O        1.62987000       1.44363000       4.23933000      -1.03551457      -0.96244318      -0.16884205
O        4.46310000       1.68701000       0.00444000       1.10557320      -0.92627461      -0.25153450
O        1.37214000       4.37884000       8.43351000       0.72400933       1.06938029       0.06850775
O        1.39934000       1.48484000       0.13114000       0.29874534       0.97611272      -0.53894671
O        4.70021000       4.51025000       0.15021000      -0.77192079       0.84426031      -1.32276876
Zn       4.44960000       1.25288000       1.95853000      -0.68302608       1.02535756       0.45255613
Zn       1.48635000       4.56646000       6.26454000      -0.78101526      -0.14057520       0.07851843
Zn       1.59639000       1.65124000       2.19237000      -2.12118863      -1.51267573      -0.48796469
Zn       4.28256000       4.44597000       6.56872000       1.04041047       0.49668854      -0.21181385
Zn       5.84479000       1.56336000       5.38549000       0.03456007       0.40830954      -0.29813229
Zn       5.69748000       4.56864000       3.14926000       0.30229513      -0.59619380      -0.15794460
Zn       2.81017000       4.20732000       1.15411000       0.88767328      -0.35036714      -0.70567961
Zn       2.98989000       1.55119000       7.18525000      -0.26907202      -0.69644163       1.91740173
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.81102438 magmom=7.9998473 free_energy=-157.81738614 stress="-0.04057316118340403 0.011198794650393142 0.002374054452311729 0.011198794650393142 -0.04128047214730647 0.014290627383245363 0.002374054452311729 0.014290627383245363 -0.028754439936214054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.18818000       0.00509000       0.01269000      -1.70807167       2.26176599       1.12202886
Cr       5.83944000       3.00949000       0.05660000       0.98896449      -0.25982474       0.01884748
Cr       3.07102000       2.73423000       4.33756000      -0.88705294       1.76148011      -0.32726514
Cr       2.81003000       5.66010000       4.16243000       1.86509226       2.76035665       0.39119134
O        5.86218000       0.28868000       2.00152000       1.85571089      -1.74865346      -0.12644178
O        0.08299000       5.86964000       6.67138000      -0.66598569       0.83477017      -1.39041647
O        5.71408000       2.99150000       1.92144000       1.44756525       0.15283705       0.26857571
O        5.77297000       3.06307000       6.59509000       0.24345762       0.82898599       0.02577219
O        2.89779000       3.14157000       6.16650000      -0.30783890      -1.01595087       0.21854321
O        3.10159000       2.76096000       2.27026000      -1.15084078       0.39133177       0.85781724
O        3.05784000       5.86707000       6.02399000      -1.07991296       1.50021790       1.49196547
O        3.14026000       5.69797000       2.41522000      -1.03332685       0.21056674      -1.52418502
O        1.71900000       4.32133000       4.24560000      -2.91752910      -2.00752468      -0.92399515
O        4.21079000       1.39375000       4.26917000       1.17809028      -0.46346694       0.44482122
O        4.18527000       4.44824000       4.36911000       2.01163077      -2.13335872      -0.44489515
O        1.60074000       1.26609000       4.21821000      -0.41042564       1.07771116       0.72946286
O        4.66956000       1.57658000       8.49317000      -1.22756346      -1.03988924      -0.95183211
O        1.29713000       4.41385000       8.45503000       1.54908851      -0.64262146       0.31477562
O        1.41902000       1.48506000       8.42695000      -0.08427567       0.13922684       0.77748431
O        4.63497000       4.54119000       0.07855000      -0.57398551       0.00626992      -0.34692128
Zn       4.28659000       1.29338000       1.95088000       0.40750225       0.69251833       0.09501718
Zn       1.43506000       4.61710000       6.26368000       0.18294750      -1.46733275       0.54452071
Zn       1.56107000       1.57823000       2.27939000      -1.80078360      -0.21624658      -1.26118072
Zn       4.33125000       4.56881000       6.47137000       1.46149856      -1.08619152       0.35496596
Zn       0.02941000       1.59412000       5.42100000       0.06429133      -0.67117541      -0.15980665
Zn       5.72113000       4.56169000       3.18304000       0.17735080      -0.10678529      -0.82069184
Zn       2.90673000       4.21754000       1.02149000       0.45062577       0.55897485       0.38122116
Zn       3.03382000       1.54921000       7.27753000      -0.03622351      -0.31799180       0.24062081
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.3246471 magmom=8.0003633 free_energy=-158.34111622 stress="-0.01722108096685566 0.008704392118165155 0.002700692678838021 0.008704392118165155 -0.008522821025301034 0.0071754254123741115 0.002700692678838021 0.0071754254123741115 -0.011852750660234826" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16250000       0.03327000       8.48966000      -0.08553754      -1.04643571       0.40213870
Cr       5.78255000       2.96003000       0.05546000       1.99858391       0.28556967      -0.39134373
Cr       3.03114000       2.75975000       4.30981000      -0.38155878       1.02880797       0.42509796
Cr       2.92364000       5.69290000       4.23276000       0.02511594       0.88324757       0.43151697
O        0.11715000       0.10985000       1.97697000      -1.11600423       0.40539563      -1.20012474
O        5.79327000       5.87840000       6.55932000       1.55529538       1.00588788       0.23904196
O        0.09722000       2.92665000       1.93129000      -0.96703192       0.18119323      -0.47884114
O        5.73713000       3.13309000       6.64553000       0.88840784      -0.35206165      -0.27062742
O        2.87603000       3.05762000       6.20289000       0.29208445       0.37945723      -0.37849943
O        3.02803000       2.83228000       2.31945000      -0.60712904      -0.08079802      -0.09235057
O        2.88495000       0.02075000       6.18567000       0.22731774      -1.02944597      -0.52008112
O        2.88401000       5.81043000       2.43633000       0.39939562       0.07019318      -1.33588863
O        1.53700000       4.27022000       4.19021000       1.20432494       0.14511272       0.81143345
O        4.44944000       1.51247000       4.26829000      -1.50801643      -0.69857191      -0.46452742
O        4.30934000       4.37681000       4.30952000      -1.42445871      -0.23534364       0.52109108
O        1.61010000       1.25702000       4.32767000       1.12378101       0.70685565      -0.46282623
O        4.69890000       1.35668000       8.34953000      -0.98992709       1.33641174       1.53813890
O        1.37774000       4.45751000       0.03483000      -1.40373469       0.08987565      -0.68879460
O        1.35731000       1.53851000       8.40706000       0.21223436       0.04464405       0.60876289
O        4.55126000       4.52619000       8.44606000       0.79672159      -0.36836415       0.65957405
Zn       4.18399000       1.35858000       1.95565000       1.74372083      -0.64577050       0.26426135
Zn       1.39808000       4.59014000       6.28603000       0.17942343      -1.09018123       0.02140828
Zn       1.43949000       1.50657000       2.28901000      -0.10985417       0.28678448      -0.28182627
Zn       4.42080000       4.62149000       6.40615000      -1.67825932      -1.25024540      -0.34429471
Zn       0.07991000       1.59219000       5.45057000      -0.01243858       0.16286786       0.37556281
Zn       5.76347000       4.54517000       3.16722000       1.03836555      -0.63209970      -0.83464534
Zn       3.00648000       4.24139000       0.93535000      -0.47409272       0.31576105       1.63152355
Zn       3.06287000       1.53236000       7.36593000      -0.92672938       0.10125230      -0.18488059
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.0149637 magmom=7.9998509 free_energy=-158.02933155 stress="-0.02429243286583851 0.0034090131569094986 0.0007510099475794323 0.0034090131569094986 -0.033220874720680485 0.0007375968820528179 0.0007510099475794323 0.0007375968820528179 -0.044884620457195476" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.12672000       0.03707000       8.49209000      -0.91843097      -0.67251295      -1.89458805
Cr       5.85416000       2.94444000       0.04174000       0.55183533       0.58473225      -1.22507435
Cr       2.97807000       2.83283000       4.31238000       0.27008476       0.85924109      -1.02707628
Cr       2.99506000       5.77688000       4.32280000      -0.54295950       0.87927906      -2.22878437
O        0.02972000       5.88524000       1.75446000      -0.83970129       0.67024720       2.66381491
O        0.01442000       0.10703000       6.55068000      -0.60027367      -1.45102631       0.84089494
O        0.14041000       2.92805000       1.78732000      -1.06998846       0.17768657       2.56965812
O        0.00208000       3.11487000       6.69776000      -0.23866745      -0.37712531      -1.63181560
O        2.90893000       2.99330000       6.08037000       0.31912149      -0.08689875       2.05496527
O        2.81740000       2.90866000       2.42498000       0.73442653      -0.25606669      -1.29379075
O        2.79125000       5.85170000       6.20942000       1.25574996      -0.12343843       1.08475900
O        2.75268000       0.01436000       2.25661000       0.88794965      -0.29203670       0.25635888
O        1.61797000       4.28814000       4.25682000      -0.79517596       0.69655955       0.19230214
O        4.32629000       1.52936000       4.20085000       0.97225533      -1.22369728       0.09101974
O        4.21628000       4.23853000       4.29839000       1.97654846       1.55391794      -0.55235665
O        1.82927000       1.43623000       4.35415000      -2.95155479      -0.90693296      -0.28040015
O        4.57060000       1.40532000       0.01531000       0.06297588       0.85264440       0.30251405
O        1.25530000       4.47677000       8.46106000       1.94417703      -0.66676496      -0.02841292
O        1.24791000       1.54275000       8.47828000       1.86916673      -0.22486109      -0.35145945
O        4.67141000       4.41550000       8.45725000      -1.23929158       0.48862289      -0.16549901
Zn       4.18687000       1.38988000       1.97096000      -0.10975641      -0.01980328       0.86250837
Zn       1.37403000       4.50423000       6.31726000       0.31604158      -0.35445683      -0.13076461
Zn       1.31366000       1.45012000       2.28417000       0.86488362      -0.24818451       0.11809361
Zn       4.44006000       4.60935000       6.33202000      -0.26035905      -0.38358787       0.31852654
Zn       0.12444000       1.60272000       5.48772000      -0.15732593       0.83536845      -1.33440921
Zn       5.85159000       4.49520000       3.10664000       0.35068649      -0.85706677       0.29367531
Zn       3.06411000       4.28559000       0.94326000      -1.40214598       0.69352507       1.42029031
Zn       3.04382000       1.51786000       7.42428000      -1.25027180      -0.14736378      -0.92494980
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.5895774 magmom=7.9995167 free_energy=-158.60201561 stress="-0.004681945762168496 -0.011890975952755584 0.0021479073875648453 -0.011890975952755584 -0.024902768822127604 -0.009809771566977543 0.0021479073875648453 -0.009809771566977543 -0.025734727429371815" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05598000       0.00245000       8.43709000      -0.35725853       0.17920355       2.66625642
Cr       0.10962000       2.95431000       8.47849000      -1.44354005      -0.08251160       1.20323069
Cr       2.93652000       2.95999000       4.25839000       0.60176481      -0.01025926       0.03417626
Cr       3.02288000       0.00696000       4.30535000      -0.91207380      -0.59274781      -0.73938922
O        5.63238000       5.89950000       1.86537000       1.11081848       0.51415790      -0.19601192
O        0.05743000       0.01810000       6.67007000      -0.57802174       0.25648458      -2.24786412
O        5.78871000       2.94565000       1.94755000       0.56217694      -1.72235094      -0.93478716
O        0.08724000       3.02237000       6.54162000      -1.32252040       1.32771128       1.37720629
O        3.03738000       2.94070000       6.18941000      -0.01273352       0.59465935      -0.80933080
O        2.74118000       2.93849000       2.37606000       0.34824438      -0.46085615      -0.12295867
O        2.95952000       5.74239000       6.24899000      -0.49255872       1.33320707      -0.35581961
O        2.80137000       0.05699000       2.22595000      -0.55660394      -0.38128450       1.05680389
O        1.68584000       4.48485000       4.36471000      -0.53332411      -0.29451894      -1.00122306
O        4.23601000       1.34100000       4.16560000       0.91622943       1.26010484       0.77211014
O        4.32819000       4.41837000       4.17802000      -0.25481164      -0.04146341       0.59650644
O        1.64843000       1.46775000       4.31361000      -0.03554756      -0.23974345      -0.46304417
O        4.47492000       1.68088000       0.18612000       0.88280354      -1.18995603      -2.27931387
O        1.37528000       4.41571000       8.39454000       0.48128868       0.57490949       0.77891205
O        1.35613000       1.45889000       8.48524000      -0.96321370      -0.11802994       0.52893701
O        4.66569000       4.37556000       8.42920000      -0.12568163       0.68319733      -0.27236816
Zn       4.19779000       1.42237000       2.04476000       0.04897960       0.56307385       0.61393540
Zn       1.37447000       4.38460000       6.34891000       1.84880861       0.73532494      -0.16345499
Zn       1.21447000       1.37522000       2.28023000       0.43595616       0.20913121      -0.12579247
Zn       4.43878000       4.55912000       6.26693000       0.54547850      -1.43714605       0.45942419
Zn       0.16391000       1.63595000       5.46535000      -0.74167821      -2.41634564      -1.43025024
Zn       0.09520000       4.39623000       3.04389000       0.19335811       0.91012326       1.09079155
Zn       3.05132000       4.37467000       1.04429000      -0.29390068       0.19909667       0.35795987
Zn       2.95865000       1.49672000       7.44446000       0.64756097      -0.35317158      -0.39464174
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.03108601 magmom=8.000402 free_energy=-158.04868085 stress="-0.00373389186456415 -0.012653109249514271 -0.000486020648342243 -0.012653109249514271 -0.011050427568441025 -0.006976084718062565 -0.000486020648342243 -0.006976084718062565 -0.026936428630727902" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84044000       5.88121000       8.48063000       0.09649468       0.96849289      -0.21813858
Cr       0.16291000       2.95674000       8.48003000      -1.93685915       0.40051470       0.75052628
Cr       2.93498000       3.11034000       4.19211000       0.78375509      -1.09777242       0.90500514
Cr       3.00548000       0.11419000       4.23978000       0.38703471      -0.46593673       1.67313970
O        5.57255000       0.06132000       1.94462000       0.60481182      -1.28385728      -0.84199112
O        5.87288000       5.86773000       6.55930000       0.73272870      -0.00959349       0.32899718
O        5.66662000       2.74163000       1.97230000       1.42834804       1.69648372      -0.29015814
O        5.81948000       3.08771000       6.60234000       1.23183791      -0.73237926      -0.75963259
O        3.12843000       2.98780000       6.10470000      -1.43584718       0.16140049       0.32500458
O        2.77459000       2.89824000       2.38775000       0.14556177       0.08575329      -1.44632968
O        3.05737000       5.88438000       6.18676000      -0.88024225      -0.47211395      -0.35128030
O        2.77613000       0.03671000       2.42253000      -0.13245987       0.40241125      -1.58312895
O        1.66599000       4.59492000       4.29419000      -0.28342767      -0.98477602       0.21381639
O        4.29886000       1.39134000       4.28961000      -0.26983717       1.53260889      -0.27516604
O        4.34332000       4.61119000       4.12644000      -0.39676658      -1.38363193       0.34539929
O        1.52080000       1.42245000       4.16751000       1.42204277       1.24481993       0.65689593
O        4.61739000       1.76459000       8.42534000      -0.73251323      -2.34753995       0.24422127
O        1.48939000       4.40289000       0.01499000      -1.33994645       0.03517099      -0.08098224
O        1.29790000       1.38101000       0.07353000       0.67039705       0.28226076      -0.20289320
O        4.63827000       4.46169000       8.38105000      -0.51470968      -0.13312445       1.15439089
Zn       4.20184000       1.48342000       2.15734000      -0.36935670       0.02009825      -0.56712504
Zn       1.46953000       4.29739000       6.36819000       0.94887346       1.26030591      -0.08177190
Zn       1.13759000       1.30594000       2.26212000       1.04313004       0.55207693      -0.27492398
Zn       4.45765000       4.44418000       6.22832000      -0.13176304       0.66623533       0.18410843
Zn       0.14861000       1.57338000       5.39225000      -1.29645826      -0.73990225       0.70674827
Zn       0.23362000       4.32394000       3.01775000      -1.25128357       0.49670527       0.06407216
Zn       3.02584000       4.48153000       1.18081000       0.79051572      -0.48785691      -0.18856071
Zn       2.89404000       1.45793000       7.43428000       0.68593903       0.33314604      -0.39024302
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.91805957 magmom=8.000066 free_energy=-157.92130562 stress="-0.02265021813380339 0.011447976241746444 0.0012831105343264289 0.011447976241746444 -0.038010563004964804 -0.007465621526812383 0.0012831105343264289 -0.007465621526812383 -0.053243189385328474" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75991000       5.88776000       0.01368000       1.46074383       0.10288503      -1.43524022
Cr       0.08512000       2.96518000       0.03530000      -0.71863826       0.25978086      -1.13519149
Cr       2.98246000       3.20059000       4.15469000       0.11103924      -2.51054345      -0.66982588
Cr       3.00649000       0.19012000       4.27398000      -0.28113638      -0.15045143      -1.01536783
O        5.65491000       5.81367000       1.85310000      -0.44885017       0.51202520       1.39673236
O        0.04745000       5.81353000       6.54059000       0.36139278      -0.93170915      -0.11992044
O        5.80320000       2.82272000       1.87886000      -0.75322277      -0.57306228       0.52751982
O        0.02077000       3.04210000       6.61904000       0.33163155      -0.42363035      -0.36474732
O        2.93449000       3.04710000       5.97838000       0.59369400      -0.91471609       2.36954059
O        2.84323000       2.90796000       2.33668000      -0.22130866       0.61784746      -0.72619265
O        2.93692000       0.07669000       6.00426000      -0.01846052      -0.78479648       2.56940096
O        2.74860000       0.09709000       2.41130000       0.56595559       1.03947894      -0.53659860
O        1.65105000       4.48608000       4.24610000      -0.66327841       1.37631816       0.39042459
O        4.28649000       1.71038000       4.33814000       0.58574561      -1.17823952      -1.08836307
O        4.18121000       4.54262000       4.12312000       1.89238311       0.67631921      -0.13042560
O        1.73039000       1.59224000       4.15017000      -1.70400073       0.33919530       0.85599326
O        4.69833000       1.40857000       8.21651000      -1.60334233       1.06533890       0.96035358
O        1.31905000       4.42350000       0.12706000      -0.02166748       0.07492978      -0.55551772
O        1.26319000       1.42424000       0.09709000       1.34376696       0.12840977      -0.51134300
O        4.53425000       4.50489000       0.03624000      -0.72436993      -1.42134047      -0.79957882
Zn       4.20294000       1.54518000       2.23272000       0.81114111      -0.55525059      -0.58916750
Zn       1.60542000       4.28440000       6.38891000      -1.78338545       1.86442723       0.56388504
Zn       1.11272000       1.26751000       2.22779000       1.32839232       0.51607218       0.17166821
Zn       4.48051000       4.35691000       6.21156000       0.45599979       0.68349557       0.66160707
Zn       0.06881000       1.46531000       5.35961000       0.34141908       0.08561448       0.40130276
Zn       0.30834000       4.28394000       2.98994000      -1.14830726       0.68455460       0.04701332
Zn       3.03573000       4.56054000       1.29625000      -0.01491237      -0.96545198      -1.11110010
Zn       2.87173000       1.43104000       7.40034000      -0.07842428       0.38249913      -0.12686133
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.76314988 magmom=7.9997161 free_energy=-157.77449216 stress="-0.011451620440472227 0.011472197503932021 -0.0022448306405845166 0.011472197503932021 -0.026568738288507174 -0.004642749097340967 -0.0022448306405845166 -0.004642749097340967 -0.025618629361540118" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76502000       5.86425000       8.45940000       0.14169174      -0.01558941       0.57612025
Cr       5.84232000       2.98082000       0.00901000      -0.36483155      -1.39644012      -1.61068587
Cr       3.00950000       3.16892000       4.09645000      -1.11614983       0.66515876       0.99816611
Cr       2.99503000       0.26500000       4.30196000      -0.88282004      -1.46741150      -0.55968109
O        5.65550000       5.78713000       1.90426000      -0.20433897       1.26582499      -0.31711168
O        0.15274000       5.63673000       6.56176000      -1.07752716       0.80456278      -0.80535042
O        5.82246000       2.81663000       1.86583000      -0.60911924      -1.03254608       0.28911240
O        0.19212000       2.91699000       6.57534000      -1.00222924       0.42505192       0.64240003
O        2.91542000       2.95274000       6.19738000       1.43789842       1.50240420      -0.82684833
O        2.86900000       3.02834000       2.24505000      -0.35911978      -0.87806878       1.13648960
O        2.83605000       5.89070000       6.14471000       1.37397750      -0.48773554       0.19213509
O        2.83534000       0.33211000       2.27721000      -0.25910226      -1.01225822       0.39392055
O        1.63268000       4.54396000       4.27251000       0.66622716       0.60155753      -0.17731196
O        4.32242000       1.77607000       4.19929000       0.82179279      -1.35809991       1.00754240
O        4.28292000       4.57626000       4.10538000      -0.02281568      -0.14425744       0.76852894
O        1.69257000       1.76039000       4.31325000      -0.55682161      -0.91607522      -0.76051320
O        4.50510000       1.22033000       8.24202000       0.98611780       1.39257079       0.98164168
O        1.11341000       4.44784000       0.12748000       1.55730263       0.13320547       0.01785399
O        1.34625000       1.51171000       0.02174000      -1.76685145      -0.36272032       0.64776012
O        4.39798000       4.32962000       0.01483000       1.25746147      -0.12557612      -0.95843349
Zn       4.24907000       1.57851000       2.26159000       1.40734761       0.03421365      -1.83071192
Zn       1.65080000       4.36861000       6.44382000      -0.88068003      -0.24154641      -0.05943734
Zn       1.15771000       1.26445000       2.19625000       0.66667712       0.63166494      -0.03913944
Zn       4.52186000       4.30830000       6.22844000      -0.18167869      -0.10104945       0.13006891
Zn       0.00280000       1.36016000       5.35824000       0.47666241       0.20936088       0.44289880
Zn       0.31372000       4.28095000       2.96655000      -0.72518343       0.55146425       0.78111468
Zn       3.04166000       4.59643000       1.35041000      -0.34151561       1.02284930      -1.23792971
Zn       2.85101000       1.43270000       7.35736000      -0.44237210       0.29948506       0.17740089
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.00877862 magmom=8.0001188 free_energy=-157.02262771 stress="-0.03285719181429214 -0.006491563773291581 -0.0025976868379978296 -0.006491563773291581 -0.03137858557372853 0.002772613095416353 -0.0025976868379978296 0.002772613095416353 -0.03892376297368576" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78866000       5.84607000       8.42848000      -1.06795050       0.44368965       0.78275768
Cr       5.72518000       2.91429000       8.36558000       0.66247131      -1.82830042       2.95928974
Cr       2.96692000       3.14510000       4.12147000       1.11106245       0.49451863       3.51490763
Cr       2.93372000       0.26696000       4.32433000       1.86127678      -1.19725030       0.64157338
O        5.63016000       0.06479000       1.88320000       0.65920035      -1.99150763       0.08890809
O        0.03230000       5.63354000       6.50300000       0.20325744       0.23439728       0.36249863
O        5.74078000       2.67718000       1.87878000       2.10142948       3.32698835       0.16916683
O        0.14152000       2.83559000       6.66036000       0.75944542       0.09822029      -2.72573022
O        3.22102000       3.07311000       6.26036000      -3.15990958      -1.52367102      -0.97333458
O        2.81240000       3.04380000       2.37303000       0.03371925      -0.00122673      -2.24521197
O        3.03740000       5.77415000       6.22191000      -0.19396601       1.46017053      -0.17388670
O        2.88975000       0.38774000       2.30410000      -0.04862091      -0.97422053       0.14302793
O        1.80033000       4.71184000       4.22796000      -1.73155175      -1.26740294      -0.62763139
O        4.38777000       1.53657000       4.23072000      -1.67778333       0.68598025      -0.08189389
O        4.36562000       4.68443000       4.19054000      -0.25887433      -1.13875668      -0.40564070
O        1.59569000       1.66746000       4.33547000       0.29174548       0.00477896      -0.18768833
O        4.46969000       1.31410000       8.49268000      -0.26450886       0.19501980      -1.10019023
O        1.09259000       4.40633000       0.12485000       1.52218605       0.20826006       0.10499547
O        1.11249000       1.46420000       0.03395000       1.70549764      -0.76613054      -0.55092373
O        4.47014000       4.17964000       8.31305000      -1.42605994       2.20725502       2.09084205
Zn       4.36798000       1.60571000       2.19212000      -1.99659733      -1.28061520      -0.27509597
Zn       1.64130000       4.45731000       6.51636000       0.25531137      -1.07607752      -0.02810107
Zn       1.25426000       1.30554000       2.15255000       0.20814821       1.00625669      -0.01984922
Zn       4.56718000       4.24905000       6.25789000       0.89208233       1.83257709      -1.08874899
Zn       5.83904000       1.25093000       5.39911000       0.57084837       0.71560745       0.08094067
Zn       0.26353000       4.31769000       2.97463000      -1.12259574       0.52388717       0.09678861
Zn       3.03814000       4.66883000       1.33538000       0.04433715      -0.64599313      -1.04520856
Zn       2.80005000       1.45974000       7.31461000       0.06639919       0.25354542       0.49343885
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.24563792 magmom=8.0000307 free_energy=-157.24947725 stress="-0.007839945095271734 -0.017142291838140897 0.003197205073085036 -0.017142291838140897 -0.04170623085651756 0.0010179374288869915 0.003197205073085036 0.0010179374288869915 -0.04101438413025182" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75755000       5.84191000       8.46871000      -0.09744805      -2.87452254       0.83144015
Cr       5.65088000       2.75947000       8.32293000       2.94956759       3.40889624       1.45177338
Cr       2.95711000       3.15572000       4.28928000      -0.86190353      -1.18821900      -3.22181169
Cr       2.94673000       0.18481000       4.38342000      -0.17925948      -1.94846160      -1.16130620
O        5.72266000       5.86001000       1.81085000       0.02277635       1.37419816       0.84107885
O        5.80809000       5.68091000       6.57765000       1.74761855      -0.36554826       0.51592589
O        0.07869000       3.00748000       1.85268000      -0.86783670      -3.40202465      -1.38223718
O        0.12264000       2.79908000       6.49078000      -0.24828408       0.73932498       0.83533360
O        3.00636000       3.04533000       6.08189000      -0.10156429       0.17891012       2.25782085
O        2.78727000       3.02676000       2.39834000       1.27941262      -0.74363143       0.00784576
O        3.24424000       0.02280000       6.18332000      -1.66348562      -0.69723654       0.96924417
O        2.90492000       0.21439000       2.42051000       0.03633559       1.09423593      -0.33293926
O        1.77550000       4.60232000       4.11613000      -1.16291680       0.01981629       1.26173503
O        4.17737000       1.45931000       4.31626000       1.85011203       2.11349010      -0.70018510
O        4.29373000       4.54305000       4.21282000       0.81350513      -0.20312238      -0.03247735
O        1.61962000       1.52473000       4.32083000      -0.97824585       0.43603946       0.20447972
O        4.44514000       1.51016000       0.09893000      -2.03569297      -1.52415506      -1.34055705
O        1.31208000       4.32566000       0.10471000      -0.62788406       0.63698100      -1.36749886
O        1.10876000       1.27598000       8.42682000       1.60454156       1.43833034      -0.23271458
O        4.42276000       4.34617000       8.46263000       0.64307933      -0.10904897      -0.72601570
Zn       4.44154000       1.59309000       2.08961000      -0.81231823       0.35894413       1.36883615
Zn       1.64631000       4.49881000       6.60002000       0.32481963      -0.11795666       0.24971003
Zn       1.37780000       1.40952000       2.10086000       0.24750314       1.05543997       0.47837325
Zn       4.64328000       4.25586000       6.24204000      -1.26108304      -0.49320029      -0.54179076
Zn       5.81441000       1.17380000       5.43438000       0.46992864       1.50709246      -1.78492192
Zn       0.14548000       4.39564000       2.99442000      -0.33241073       1.00073288       1.62431100
Zn       3.03636000       4.71966000       1.25155000      -0.70462348      -1.97317130      -0.51238897
Zn       2.74019000       1.50320000       7.29014000      -0.05424325       0.27786661       0.43893677
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.48211333 magmom=8.0000269 free_energy=-157.49065196 stress="-0.007426235051450828 0.0031324748001216123 0.003015240490519583 0.0031324748001216123 -0.022949012476315374 0.00541365451061761 0.003015240490519583 0.00541365451061761 -0.05142973651610034" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74324000       5.72147000       0.05858000       1.98537716       1.91483000      -0.52049842
Cr       5.72667000       2.76080000       8.37304000       0.81863614       0.20750122      -1.27878996
Cr       2.92553000       3.10821000       4.29639000      -1.06779353      -2.78778843      -0.55957011
Cr       2.94833000       0.06462000       4.38765000      -0.91841623       0.88388486      -1.56107926
O        5.84590000       0.04228000       1.86476000      -0.08345875       0.87139450       0.56152155
O        0.09663000       5.66572000       6.70027000      -0.67490317       0.87194444      -1.48930811
O        0.14096000       2.87821000       1.69620000      -0.96374050       0.45786574       1.80476195
O        0.05071000       2.87751000       6.43581000      -0.37619524      -0.44947684       1.46199902
O        2.67181000       3.00734000       6.14031000       1.61830482       1.07945485      -0.57119566
O        2.96638000       2.92830000       2.45331000      -0.23718561       0.89783635      -1.31461336
O        3.14155000       0.03357000       6.18495000       0.23920421      -1.41048383       0.11836357
O        2.96242000       0.19338000       2.48925000       0.18505859      -0.52379825      -1.13161134
O        1.58479000       4.45882000       4.23523000       0.28999229       1.01322481       0.38628711
O        4.20508000       1.65411000       4.28091000       0.89020391      -1.46925326       0.35778283
O        4.27948000       4.35687000       4.20284000       0.58359622       1.63978528       0.51103528
O        1.59521000       1.39843000       4.34427000      -0.05586865       0.26589898      -0.41672083
O        4.23370000       1.49718000       8.43076000       2.48264671      -0.22414119       0.84462250
O        1.36997000       4.38632000       8.45616000      -0.85686722      -0.30135973       2.73610761
O        1.26651000       1.30113000       8.37695000      -2.34714081       0.12321011       1.67480173
O        4.51850000       4.45182000       0.03178000      -0.84207029      -1.89671715      -0.50899200
Zn       4.45767000       1.59070000       2.05633000      -0.63539217      -0.13733813       0.74170144
Zn       1.67198000       4.52790000       6.66781000       0.56761513       0.14505230      -2.19569740
Zn       1.49615000       1.54410000       2.06526000       0.71229508      -0.46059447       0.27585930
Zn       4.67213000       4.26231000       6.20540000      -1.23262299       0.40682550      -0.39147937
Zn       5.80950000       1.18088000       5.39593000       0.07056242       0.97512084      -0.21327143
Zn       0.02394000       4.48797000       3.06103000       0.28558609      -0.98470756       0.09478458
Zn       2.99170000       4.67665000       1.15912000      -1.17037854      -0.79401418       0.88059626
Zn       2.70182000       1.55690000       7.28806000       0.73295491      -0.31415678      -0.29739749
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.0102888 magmom=7.9998593 free_energy=-158.02531123 stress="-0.01771623681902624 0.017048942978808945 0.002093092775455384 0.017048942978808945 -0.026618729287601898 0.010617698529083418 0.002093092775455384 0.010617698529083418 -0.04040659813627459" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82056000       5.71018000       0.10643000      -1.89298295       2.04743159      -0.34809154
Cr       5.83554000       2.78820000       8.37696000      -1.61448391       0.54656784       2.88932341
Cr       2.84941000       2.96300000       4.23660000       0.72801790       0.29810631       0.26112893
Cr       2.89630000       0.00461000       4.31328000       0.60244090      -0.35793652      -0.50987462
O        0.04987000       0.23430000       1.97446000      -0.18896504      -1.47543258       0.06005555
O        0.13465000       5.76998000       6.60261000      -0.19079794      -0.93965485       0.87199930
O        5.87321000       2.81830000       1.80646000       0.30879927       1.63493554       1.26039551
O        5.82770000       2.86463000       6.68339000       0.83517419      -0.14806900      -3.12418614
O        2.75157000       3.08441000       6.12598000       1.04843138      -0.95412434       0.98584383
O        3.06181000       2.97782000       2.35321000      -0.97588721       0.09710196      -0.77679470
O        3.06945000       5.74410000       6.15813000       0.88438866       2.03480495       0.58621444
O        3.04175000       0.11211000       2.38826000      -0.07207643       0.47709686      -0.12294055
O        1.55046000       4.46343000       4.36908000       0.01524645       0.07189418      -1.25510046
O        4.29961000       1.61727000       4.29494000      -1.15319353      -0.81868298      -0.28149001
O        4.27768000       4.42213000       4.26891000      -0.60200307       0.22033277      -0.48747233
O        1.62105000       1.33880000       4.29194000      -0.46932043       1.04731995      -0.14905058
O        4.47013000       1.42943000       8.39270000      -0.65609406      -0.54167802       0.28545133
O        1.24923000       4.40479000       0.21200000       0.93948182      -1.19443916      -1.13117106
O        1.08125000       1.38739000       0.06321000       3.12358303      -0.70945501      -1.13541938
O        4.56474000       4.25445000       8.46763000      -0.46291472       1.00708906       0.42018865
Zn       4.44007000       1.58066000       2.06782000      -0.28658684      -0.69631055       0.47546629
Zn       1.70181000       4.56086000       6.64900000      -1.51354394      -0.36285086       0.07039799
Zn       1.62062000       1.63662000       2.05086000      -0.48042339      -0.56347952       0.38017451
Zn       4.63237000       4.28482000       6.16351000      -0.55917234       0.62063351       0.51386932
Zn       5.81043000       1.23897000       5.35091000       0.27052707       0.78881821       0.02838424
Zn       5.81836000       4.52421000       3.12082000       0.58919221      -0.44152064      -0.46406408
Zn       2.90562000       4.59528000       1.12346000       0.85329557      -0.72419613       0.42014260
Zn       2.70342000       1.58507000       7.28578000       0.91986736      -0.96430257       0.27661956
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.23374303 magmom=8.0004189 free_energy=-158.24657909 stress="-0.024531407174306963 -0.0006318488591442066 0.0038204543122990005 -0.0006318488591442066 -0.03178117456524553 0.009830900030319554 0.0038204543122990005 0.009830900030319554 -0.0008135438584474943" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.83844000       5.80857000       0.13867000       0.52334606      -0.86011856      -0.36968030
Cr       5.83173000       2.82916000       8.48955000       0.26911354       0.24556844       0.01580399
Cr       2.81806000       2.85002000       4.20057000       1.43089759       2.56482216       1.00961466
Cr       2.87071000       5.84817000       4.21113000      -0.12544990       0.51772083       0.62924272
O        0.08495000       0.13143000       2.00435000      -0.07378212       0.57467250      -0.27059970
O        0.08350000       5.71922000       6.64680000       0.07373043      -0.00545909      -0.38786506
O        5.79860000       3.02827000       2.08686000       0.33917562      -2.71891482      -1.61248206
O        0.03613000       2.81215000       6.60013000       0.29508503       0.93741993       0.26139158
O        3.04931000       3.01460000       6.13665000      -1.00953353       0.79409497      -0.12880506
O        2.96591000       3.03685000       2.25145000       0.80878651      -0.90222036       1.51038048
O        3.12483000       5.90148000       6.18718000      -0.70717043      -0.41332231      -0.32332465
O        3.06097000       0.09829000       2.30236000      -0.51449122       0.33414839      -0.00161264
O        1.60859000       4.46869000       4.26110000      -0.51014937       0.01915660      -0.13725990
O        4.14095000       1.42102000       4.27141000       0.83872638       0.03145084      -0.41850152
O        4.13274000       4.50131000       4.23311000       1.22053027      -1.49400142      -0.38100874
O        1.63421000       1.48152000       4.22427000      -1.64594392      -0.87915782       0.27226699
O        4.70727000       1.31915000       8.44777000      -2.03990595       0.88533048       0.27585512
O        1.16470000       4.28076000       0.25857000       0.72927056       0.58802994      -1.50272217
O        1.36315000       1.37865000       0.05149000      -0.36087461       0.12430009       0.71095352
O        4.52616000       4.23695000       8.47981000      -0.48104214       1.08770726      -0.08308468
Zn       4.41750000       1.54191000       2.10955000       0.91049044       0.27036317       0.48264129
Zn       1.67115000       4.57974000       6.61783000       0.21316883      -0.90608209      -0.44202840
Zn       1.70359000       1.68383000       2.05273000      -2.39275158      -1.39668187      -0.64946031
Zn       4.56485000       4.34435000       6.15668000       0.38638639       0.06741136       1.24920014
Zn       5.82352000       1.33282000       5.31440000      -0.13302115      -0.05067541       0.43480882
Zn       5.76579000       4.53232000       3.15026000       0.14174192       0.40133909       0.62078416
Zn       2.86709000       4.49196000       1.11306000       0.88031391       0.70968969      -0.61037692
Zn       2.74577000       1.55396000       7.29471000       0.93335244      -0.52659200      -0.15413135
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.05089253 magmom=8.0002205 free_energy=-158.06822413 stress="-0.020218553179127755 -0.017099412701653625 0.007992142684997044 -0.017099412701653625 -0.018166657909080383 0.00023878233837226645 0.007992142684997044 0.00023878233837226645 -0.040112724318689556" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86013000       5.87397000       0.14862000       0.33989934      -0.58896440      -2.10212175
Cr       5.79782000       2.90113000       0.13747000       0.68397627      -0.01867385      -2.08338874
Cr       2.86160000       2.86885000       4.22808000      -0.81105561       0.13653028       1.41532197
Cr       2.84849000       5.80114000       4.12908000      -1.19232980       0.67813110       0.79771213
O        0.10411000       0.04806000       1.90583000      -0.00628876      -0.16870824       1.55673369
O        0.02781000       5.69057000       6.68182000       0.07860093       1.46449974      -0.89129502
O        5.82355000       2.81045000       2.05872000       0.75314402       0.93543530       0.07052104
O        0.21815000       2.95157000       6.54006000      -0.92506273       0.02125596       0.37204237
O        3.16377000       3.05220000       6.09643000      -1.08141303      -0.24938738       0.37999529
O        3.00410000       2.96220000       2.44447000       0.29701776       0.25919101      -2.11180361
O        3.04694000       0.06695000       6.09442000      -0.52829127      -1.89681741      -0.65282305
O        2.95179000       0.12095000       2.26406000       0.06521499      -0.49968405      -0.14566445
O        1.62586000       4.40394000       4.09631000      -0.59113702       0.26886133       0.66908079
O        4.06530000       1.31827000       4.17694000       1.94734070       0.85727911       0.71608146
O        4.11069000       4.38511000       4.09996000       0.85655705       0.12064487       1.15233698
O        1.47796000       1.50110000       4.21507000       1.25194384      -0.45588395      -0.48378019
O        4.63437000       1.36910000       0.05338000      -0.89908460       0.19158132      -0.50566793
O        1.22379000       4.25838000       8.48675000       1.30697390       1.33887704       1.32589798
O        1.55690000       1.36135000       0.16030000      -1.87174122       0.16662680      -1.15142102
O        4.51619000       4.44457000       0.03290000      -0.04475250      -0.57559237       0.11368779
Zn       4.44056000       1.50637000       2.18023000      -0.02606588      -0.70449775      -0.14658759
Zn       1.63725000       4.54605000       6.55822000       0.18542894      -0.71364739      -0.65504391
Zn       1.65637000       1.66189000       2.02861000      -1.31728880      -0.81573391       0.73845900
Zn       4.51263000       4.41723000       6.22044000       0.78431316       0.11317380       0.73655190
Zn       5.82920000       1.43735000       5.30720000      -0.81395550      -0.11498967       1.15144474
Zn       5.73179000       4.54091000       3.19455000       0.93112314      -0.77130722      -0.78903895
Zn       2.87185000       4.40897000       1.08513000       0.05847600       0.44883014       0.20807578
Zn       2.85541000       1.49832000       7.29078000       0.56845670       0.57296980       0.31469328
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.05862044 magmom=8.0001178 free_energy=-158.06373237 stress="-0.019296105628206658 -0.012725943766311636 -0.006065222344305476 -0.012725943766311636 -0.011590901782555833 0.004231345996432605 -0.006065222344305476 0.004231345996432605 -0.05515132242778511" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03644000       5.90837000       0.04312000       0.14895928       0.80816163      -0.28936633
Cr       5.79521000       3.00097000       0.15997000       0.60117650       0.14233557      -3.71621020
Cr       2.88005000       2.91422000       4.31686000       0.06619039      -1.06518377      -2.67001837
Cr       2.77714000       5.80015000       4.06287000       0.97982489       0.14303532       0.00008157
O        0.07130000       5.86168000       1.92448000      -0.59098930       0.83540349      -0.13122541
O        5.85981000       0.06224000       6.61948000      -0.16136617      -0.81067588       0.03365287
O        0.08342000       2.70540000       1.87878000      -0.81424432       2.20392854       2.12169623
O        0.20893000       3.11961000       6.66489000      -1.32223300      -0.72972560      -0.41336807
O        3.03609000       3.04789000       6.09447000       0.22185175      -0.89020921       1.67182425
O        3.11880000       2.91149000       2.38868000      -0.76716850      -0.62431552      -0.50441958
O        2.84122000       5.70153000       5.88018000       1.30857171       2.04757999       2.46587955
O        2.82403000       0.01603000       2.25379000       0.63338029       0.32584387      -0.45459977
O        1.57758000       4.30606000       4.04989000       0.12798261      -0.02004227       0.76564192
O        4.28934000       1.41408000       4.22238000      -1.42099311      -0.15370997       0.24414138
O        4.19380000       4.30234000       4.18024000      -0.12191568       1.02370321       0.89979556
O        1.54829000       1.39989000       4.14826000      -0.06795439       0.60322403       0.46901771
O        4.44611000       1.58636000       0.05339000       0.80655614      -0.64652501       0.30426087
O        1.43561000       4.42945000       8.43578000      -1.59752456       0.13772445       0.37167340
O        1.29267000       1.37037000       0.05849000       0.63525092       0.85122055      -1.18043994
O        4.61903000       4.53766000       0.11888000      -0.35751659      -1.15524137      -0.56251300
Zn       4.47220000       1.42874000       2.26213000      -0.07729740      -0.55531888      -0.83019841
Zn       1.59892000       4.46340000       6.44208000      -1.51363814      -0.46243538       0.35990268
Zn       1.53385000       1.57680000       2.04246000       1.63020672      -1.09969840       0.71477008
Zn       4.49779000       4.50555000       6.33602000       0.42718256      -0.12577131      -0.33635671
Zn       5.80033000       1.55696000       5.36576000       0.81417440       0.33085482       0.60860676
Zn       5.74794000       4.51827000       3.21703000       0.42623216      -0.82274745      -0.80773518
Zn       2.88624000       4.33851000       1.07231000       0.83320678       0.13186167       1.10658463
Zn       3.02165000       1.45805000       7.28194000      -0.84790596      -0.42327713      -0.24107849
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.14188691 magmom=8.0000747 free_energy=-158.15554698 stress="-0.019160330104350004 0.007795673484339987 -0.004271373518471953 0.007795673484339987 -0.03389680579216202 -2.758781986091505e-05 -0.004271373518471953 -2.758781986091505e-05 -0.02354668633297286" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09227000       0.06015000       8.41950000      -1.52782708       0.77646660       1.11090243
Cr       5.82938000       3.07771000       0.03015000       0.90780326      -1.73943452       2.04156689
Cr       2.91064000       2.89757000       4.28502000       1.23399283      -0.43222882       0.07604329
Cr       2.75907000       5.80644000       4.03741000       1.93859225      -0.07477130       2.66224884
O        5.83874000       0.03959000       1.89668000       0.73407126       0.54153203      -0.02205508
O        5.77858000       0.17007000       6.60876000      -0.12274175      -1.24661809      -0.33872898
O        0.10413000       3.02249000       1.91969000       0.13680408      -1.17587178      -0.42474553
O        5.83600000       3.14708000       6.69079000       0.45822140       0.45707405      -2.10922882
O        2.91422000       2.92966000       6.23776000       0.09238756       1.20472050      -1.09703195
O        3.06354000       2.75691000       2.25360000      -0.60089388      -0.12445081       0.71081920
O        2.84451000       5.78056000       6.03388000      -0.00246346      -0.04640657       0.71292347
O        2.85437000       5.85048000       2.23366000       0.44428241       0.18456512      -0.32149428
O        1.58744000       4.25735000       4.15615000      -0.71724167       0.96197516       0.30236258
O        4.25720000       1.49298000       4.30607000      -0.04700280      -0.62735094      -0.54660545
O        4.20240000       4.40227000       4.39535000       0.10052492       0.38592670      -1.25198723
O        1.68300000       1.39720000       4.18143000      -1.87155967       0.08802088       0.62416575
O        4.49383000       1.69705000       0.08194000       0.40568477      -1.34561722       0.22394185
O        1.33384000       4.62083000       0.00486000       0.51267271      -0.85363719      -0.46549812
O        1.14220000       1.52517000       8.21839000       2.10541855       1.25669831       1.39035858
O        4.66419000       4.44950000       0.09600000      -1.58725499       1.07772950      -0.44628398
Zn       4.49166000       1.33183000       2.30154000      -0.24030749       1.10106765      -0.83127393
Zn       1.50484000       4.36572000       6.34029000       0.14075516       0.27312200       0.24867189
Zn       1.47841000       1.46314000       2.08987000      -0.27607331       0.59794829      -0.62273995
Zn       4.49965000       4.58041000       6.42866000      -1.62110103      -0.12709828      -0.83680844
Zn       5.80181000       1.68319000       5.45126000       0.45672471      -0.26435125      -0.66586370
Zn       5.78519000       4.45662000       3.19608000      -0.39690699      -0.08532437      -0.27351805
Zn       2.93267000       4.27970000       1.10488000       0.16256045      -0.13852838      -0.19054848
Zn       3.13269000       1.39631000       7.26500000      -0.81912220      -0.62515729       0.34040718
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.38455167 magmom=8.0000724 free_energy=-158.39561978 stress="-0.02303180640070416 0.004415880826214588 -0.0009624009238320301 0.004415880826214588 -0.03560445352867304 -0.011255530785985115 -0.0009624009238320301 -0.011255530785985115 -0.023444548011969095" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08176000       0.16728000       8.38782000      -0.56063879      -0.84918459       0.06362011
Cr       0.00017000       3.06213000       0.01497000       0.26342533       1.45488891      -0.16389440
Cr       2.97623000       2.86611000       4.25673000      -1.78396314       0.98677885       0.65478016
Cr       2.83697000       5.79650000       4.16108000      -0.12187655       1.83313980       0.98958958
O        0.02636000       0.17881000       1.83486000       0.44341751      -1.28893080       0.74585171
O        5.75429000       0.05939000       6.57749000       0.97132686       1.41802410      -0.59408142
O        0.12307000       3.09575000       1.81488000      -0.35613958      -0.94261327       0.78698776
O        5.69375000       3.23573000       6.50457000       0.51022306       0.12698207       1.14509878
O        2.86168000       2.98602000       6.11729000       0.95645250      -0.46683708       0.32898489
O        2.92709000       2.64493000       2.30133000       0.22702645       0.95668024      -0.17580989
O        2.87559000       5.82982000       6.21262000      -0.59258700      -1.64516972      -1.25770043
O        2.94095000       5.84626000       2.25248000      -0.24233250      -0.00862745       0.49608843
O        1.57794000       4.37484000       4.27897000      -0.57748555      -0.29853272      -0.93081436
O        4.15685000       1.45793000       4.29335000       1.66834169      -0.87421611       0.08888020
O        4.19652000       4.48030000       4.32553000       0.73556253      -1.10464941      -0.93821333
O        1.55512000       1.47817000       4.31243000       0.03123132      -0.40447642      -0.67833734
O        4.67155000       1.61477000       0.10593000      -1.46515331      -0.78955854      -0.73521152
O        1.26434000       4.62429000       8.45328000       0.75076154      -0.36904789      -0.00236453
O        1.27035000       1.72688000       8.20510000       0.65841348      -0.61911018       0.50924974
O        4.50984000       4.53167000       8.47768000       0.74021384      -0.29183178       0.33701141
Zn       4.48481000       1.30509000       2.29253000      -0.91553119       0.99992186      -0.55398701
Zn       1.42793000       4.30402000       6.28059000       0.20165945       1.21886799       0.67830420
Zn       1.43493000       1.39249000       2.10824000       0.82176172       0.69885009       0.36151331
Zn       4.41484000       4.62956000       6.46109000      -2.07563933      -0.54952632      -0.86822094
Zn       5.83318000       1.75571000       5.48528000       0.26128842      -2.21385956      -1.35574236
Zn       5.79630000       4.40752000       3.16697000       0.32393214       0.73045912       0.00549656
Zn       2.98118000       4.22725000       1.13171000      -0.54740815       0.23698879      -0.03477000
Zn       3.18252000       1.34213000       7.26980000      -0.32628274       2.05459004       1.09769069
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.11415427 magmom=7.9998508 free_energy=-158.11624555 stress="-0.014939679133532892 -0.008662559426856418 -0.005038702384740228 -0.008662559426856418 -0.01030485531099319 -0.0028013789127436504 -0.005038702384740228 -0.0028013789127436504 -0.044308197285111706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06140000       0.24170000       8.35933000       0.90959022      -2.36437111       0.57394567
Cr       0.06765000       3.11284000       0.01154000      -0.18964044       0.62940564      -0.83621720
Cr       2.95221000       2.86959000       4.26158000      -0.56554496       0.71052718      -1.18140764
Cr       2.92197000       5.85293000       4.33127000      -0.92087602      -0.30285800      -2.81760330
O        0.14360000       0.02906000       1.85762000      -1.07484761       0.33677876      -0.47745617
O        0.04630000       0.15590000       6.52615000      -0.42080562      -0.90682661       0.53661148
O        0.07035000       2.92917000       1.78611000      -0.79370851      -0.28733628       1.37703890
O        5.66517000       3.29934000       6.53569000      -0.18888751      -1.15243086       0.17203810
O        2.98773000       2.97305000       6.01460000      -0.27528529      -0.51967438       2.27325865
O        2.85897000       2.73941000       2.36794000       0.59796515      -0.35044725      -0.65087112
O        2.75958000       5.66277000       6.13893000      -0.11967515       2.50537059       1.57461338
O        2.96410000       5.85406000       2.46636000      -0.19542786       0.32320282      -1.21914582
O        1.54347000       4.50548000       4.21242000       0.30906270      -1.40625040       0.33585677
O        4.25400000       1.32218000       4.31962000       0.36055483       1.24599531       0.05012103
O        4.21535000       4.37734000       4.05105000      -1.06330488      -0.57006227       1.57906588
O        1.51050000       1.49232000       4.30750000       1.59772476      -0.06176865      -0.55399551
O        4.63501000       1.50287000       8.46611000       0.29720753       1.31904432       0.85883547
O        1.31212000       4.48169000       8.40509000       0.55991081       0.71635837       0.33185142
O        1.46111000       1.73900000       8.35339000      -0.55646390      -0.94086942       0.05731520
O        4.51271000       4.60845000       8.45390000       0.39291885      -0.24930032       0.43979621
Zn       4.42736000       1.33204000       2.24520000       0.29812967      -0.01707666      -0.46129736
Zn       1.36398000       4.30461000       6.25927000      -0.07610075       0.35933715      -0.05302568
Zn       1.43963000       1.36190000       2.14372000       0.82534662       0.44932946       0.06372290
Zn       4.22905000       4.64206000       6.45114000       2.02691495      -1.32733604       0.35665847
Zn       5.87869000       1.72165000       5.45466000      -0.32834894      -0.08375606      -0.43228699
Zn       5.82379000       4.40349000       3.12640000       0.99681491       0.28550277      -0.87985620
Zn       3.00463000       4.19060000       1.15433000      -0.34522270       1.22036669      -0.06151208
Zn       3.20072000       1.38104000       7.32075000      -2.05800085       0.43914523      -0.95605446
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.0317412 magmom=7.999679 free_energy=-157.04349811 stress="-0.015473779562218914 -0.025311595677729167 -0.007773497695766652 -0.025311595677729167 -0.03204582836464268 -0.001666806496443916 -0.007773497695766652 -0.001666806496443916 -0.037573349310228564" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10408000       0.20015000       8.36294000       0.47276768      -0.21705748       2.00791113
Cr       0.14272000       3.19599000       8.47012000      -1.12562187      -2.88470713       1.99126207
Cr       2.88299000       2.91218000       4.23554000       1.39989236      -0.41745446       1.04009970
Cr       2.98185000       0.01417000       4.36794000       0.13056742      -1.27282104      -1.10277630
O        0.03158000       5.82546000       1.77842000       0.12354827       1.34531911       0.64207420
O        0.17669000       0.11935000       6.60684000      -1.16584898      -0.52846657      -1.38230633
O        5.73949000       2.68621000       1.98946000       1.61518042       1.73417219      -0.91820189
O        5.65212000       3.12994000       6.65030000       0.65110489       0.32978167      -0.88378408
O        3.07949000       2.88364000       6.18226000      -1.67171336       1.97389061      -1.20682080
O        2.89867000       2.80728000       2.37321000      -0.11891374      -0.84373569      -1.00556417
O        2.62353000       0.01526000       6.24880000       1.45751118      -1.48331804      -0.45860844
O        2.93691000       0.00544000       2.51231000       0.42659662      -0.48210631      -2.02633077
O        1.63056000       4.39618000       4.17123000      -1.10000980      -0.01405354       1.12203976
O        4.35552000       1.35610000       4.36508000      -0.62365007       0.24658324      -0.63573139
O        4.07620000       4.17475000       4.02881000       2.66088977       2.72811746       1.28358981
O        1.75065000       1.47800000       4.19857000      -2.56273646      -0.17524847       1.48262315
O        4.66059000       1.57934000       8.47544000       0.15474725       0.01611367       0.18651523
O        1.46702000       4.42578000       8.43045000       0.20371605       0.67721254       0.32172404
O        1.46969000       1.53092000       0.06506000      -0.65492525       0.45436642      -0.29949394
O        4.68210000       4.62922000       0.03314000      -0.92856240      -0.42769890      -0.70775555
Zn       4.36935000       1.36795000       2.14435000       0.04191336      -0.54315997      -0.20485961
Zn       1.27883000       4.33910000       6.24123000       0.64268802       0.19113820      -0.47249369
Zn       1.49357000       1.34977000       2.19482000      -1.09525608       0.09908968      -1.01672453
Zn       4.08206000       4.58059000       6.45074000       0.89597818      -0.60099491       0.97386279
Zn       0.04795000       1.65261000       5.38470000       0.37108232      -0.27017082      -0.10133947
Zn       0.02050000       4.41179000       3.02891000      -0.39262037      -0.96191374       0.16313848
Zn       3.01581000       4.22365000       1.17673000       0.50045814       1.46080479      -0.13669627
Zn       3.11025000       1.46464000       7.34630000      -0.30878355      -0.13368250       1.34464687
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.72820688 magmom=7.9999501 free_energy=-157.74382504 stress="-0.022729052619564975 -0.0024575001338079695 0.0018204653919763403 -0.0024575001338079695 -0.043048395660374376 -0.0048134314219048175 0.0018204653919763403 -0.0048134314219048175 -0.019780375196197596" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.15113000       0.13188000       8.46295000      -0.40175328      -1.54203846      -1.59199103
Cr       0.15793000       3.13555000       0.05235000       0.46426575      -1.71361077       0.01156368
Cr       2.89933000       2.94956000       4.24484000       1.82591655      -0.90005283      -0.19348427
Cr       3.05747000       0.02652000       4.31337000      -0.60488053      -1.01364241       0.18670739
O        5.82123000       0.03209000       1.77408000       0.13443281      -0.63729928       2.30967325
O        0.06155000       5.86227000       6.62605000      -0.76753486       0.64668793      -0.23944459
O        5.80952000       2.74871000       2.05609000       0.67963437      -0.06950991      -1.10436113
O        5.79720000       2.96579000       6.63372000       0.13770488       0.50234759       0.21131901
O        2.82193000       3.07510000       6.16064000      -0.70176231      -1.40886471       0.74946131
O        2.92894000       2.75987000       2.31350000      -0.00959557       0.79192307       0.25168298
O        2.76511000       0.08267000       6.22872000       0.49002820      -0.75234161      -0.61478979
O        2.98138000       0.00086000       2.25769000      -0.31772271       0.10996179       1.50966495
O        1.60231000       4.25986000       4.31626000      -0.94099790       1.79478363      -1.72761334
O        4.28771000       1.43819000       4.30221000       0.16941966       0.39020023      -0.10747515
O        4.24569000       4.42264000       4.31333000       0.43890712       0.21613601      -0.41221160
O        1.67875000       1.40192000       4.31407000       0.22023073       0.16746422      -1.29494585
O        4.83916000       1.60383000       0.04000000      -2.73514305      -0.05905234      -0.92791364
O        1.59859000       4.48981000       0.00822000      -2.13847994      -0.45096549      -0.38576247
O        1.36213000       1.40404000       0.19785000       2.38119971       2.22218444      -1.47301995
O        4.73399000       4.51523000       8.47319000      -1.07781800       0.10153029       0.10688532
Zn       4.31128000       1.38680000       2.01068000       0.93047016       0.33649342       0.25304369
Zn       1.20416000       4.38341000       6.20618000       0.33313073       0.23699627       0.53166894
Zn       1.50048000       1.34378000       2.20714000      -0.88872337       0.31009412       0.38681024
Zn       3.98668000       4.47524000       6.50698000       2.51742982       0.71691463       0.96470694
Zn       0.12156000       1.55927000       5.29946000      -1.20786103      -0.46070608       1.03278916
Zn       0.09649000       4.37602000       2.90677000      -0.27969627       0.71750966       1.53042744
Zn       3.05911000       4.34680000       1.19828000       0.89053041      -0.30466553      -0.17472335
Zn       2.96142000       1.57667000       7.43097000       0.45866793       0.05152210       0.21133187
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.49654869 magmom=7.9998462 free_energy=-157.51278901 stress="-0.016629447031062308 0.021552960954303296 0.015624082285947187 0.021552960954303296 -0.032362763647187535 0.007090077194066119 0.015624082285947187 0.007090077194066119 -0.045845861927084744" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16061000       0.01822000       8.48662000      -1.33597589       0.48555270       0.22217026
Cr       0.15583000       3.00731000       0.10335000      -0.63623286      -0.56185652      -2.97323628
Cr       2.98570000       2.95327000       4.25389000      -1.25006286       0.70954710       0.40564129
Cr       3.10715000       5.90399000       4.27163000      -1.22760057      -0.15994491      -0.58295882
O        5.82088000       0.08064000       1.99592000       0.04957481       0.70391568      -1.44479676
O        5.71113000       5.84642000       6.67885000       0.75933892       0.23627396      -1.09393099
O        0.15716000       2.82590000       1.86337000      -1.02122755      -0.38276206       1.48647336
O        0.06305000       2.90690000       6.68958000      -1.00564494       0.02349130      -0.38887192
O        2.55814000       3.05405000       6.15110000       1.95473740      -0.12715249       0.21275155
O        2.95172000       2.86343000       2.35834000       0.40552510       0.25645815      -0.61438488
O        2.95735000       5.90397000       6.05607000      -1.55679335       0.99318737       1.98308278
O        2.97874000       0.02007000       2.31648000      -0.21707288       0.12331584       0.61382337
O        1.51997000       4.38359000       4.18483000       1.67386089       0.26186804       0.40778612
O        4.19720000       1.52877000       4.24276000       2.19361730       0.01799014       0.44286893
O        4.43503000       4.68061000       4.46271000      -0.03337509      -2.06042770      -1.31108264
O        1.69513000       1.37645000       4.22868000      -0.10666277       0.60349777      -0.20434762
O        4.68513000       1.54533000       8.42991000      -0.41143366      -0.23057747       0.44317508
O        1.35855000       4.47737000       0.03176000       1.12252023      -0.07199623       0.45441849
O        1.46989000       1.57087000       0.09832000      -1.71798452      -1.33387648       1.32133139
O        4.63621000       4.35605000       8.45995000      -0.22919778       0.71924821       0.86358945
Zn       4.29044000       1.41072000       1.90762000       0.45151352       0.46875556       0.39072756
Zn       1.15170000       4.43599000       6.19305000       0.05767206       0.67134690      -0.69777168
Zn       1.46635000       1.35184000       2.22481000       0.09570579       0.17023579      -0.01426580
Zn       4.01009000       4.39985000       6.59921000       1.31219497      -0.48038475      -0.02681097
Zn       0.12627000       1.46308000       5.28404000      -0.91220189      -0.06772026       0.96813631
Zn       0.14934000       4.37421000       2.87076000      -0.49696059       0.38397977       1.73040384
Zn       3.12820000       4.43971000       1.20539000      -0.34785960      -0.78185335      -0.41853753
Zn       2.86795000       1.67804000       7.51190000       2.43002581      -0.57011208      -2.17538388
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.30089064 magmom=7.9999941 free_energy=-158.30770523 stress="-0.003395578807836765 0.004552148443133742 0.0044792646496218304 0.004552148443133742 -0.01959223101403528 0.007429667201145569 0.0044792646496218304 0.007429667201145569 -0.04944652960323612" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08677000       5.86285000       0.00149000      -1.04039118      -0.09878396       0.27500808
Cr       0.10628000       2.88867000       8.48039000      -1.22057719       0.30826303       1.47791938
Cr       3.00095000       2.98717000       4.26669000       1.52359178      -0.53526772      -0.87641952
Cr       3.11257000       5.87205000       4.26317000       1.12863853       1.30629722       1.87060162
O        5.83181000       0.16492000       1.91648000      -0.31032264      -1.25868855      -0.12230444
O        5.68957000       5.88183000       6.62287000       0.26427872      -0.73283460      -0.04141819
O        0.12626000       2.81496000       1.85351000      -0.90548820       0.72319873       0.64035819
O        0.01017000       2.87274000       6.70879000       0.03825898       0.83253082      -1.98912056
O        2.72362000       3.01695000       6.13035000       0.23005650       1.12835273       0.22082739
O        3.04555000       2.99165000       2.38137000      -0.05750175      -0.84475418      -0.06613812
O        2.85383000       0.06914000       6.11401000      -0.43148837      -0.67378309       0.55689667
O        2.95495000       0.05213000       2.47908000       0.46614334       0.09028334      -2.48844590
O        1.77521000       4.51309000       4.12380000      -1.20388658      -1.00139433       0.89181117
O        4.33463000       1.58113000       4.28338000      -0.31760517       0.00578935      -0.03804661
O        4.47160000       4.54072000       4.32478000      -0.65779265      -0.56266870       0.00037597
O        1.77731000       1.50341000       4.14343000      -1.40599816      -0.05920774       1.45732941
O        4.50308000       1.44312000       8.43010000       1.00826762       0.12387546       0.12179384
O        1.28251000       4.44890000       0.12049000       1.32051277      -0.01249013      -0.37668797
O        1.31301000       1.47066000       0.13005000       1.31866726      -0.57161909      -0.89198674
O        4.59958000       4.33965000       0.08504000       0.90900983       0.30308507      -1.03575018
Zn       4.29882000       1.45585000       1.85020000      -0.15469202       0.62198754       1.63279128
Zn       1.11451000       4.50601000       6.15968000       1.09978856      -0.17008342      -0.49838773
Zn       1.44234000       1.36726000       2.23652000       0.29199370       0.71378062      -0.20315227
Zn       4.09889000       4.32886000       6.66792000       0.16478552       1.04872351      -0.86515061
Zn       0.07784000       1.39017000       5.33110000       0.32123289       0.49993029      -0.19609524
Zn       0.16683000       4.40676000       2.92764000      -0.48578576       0.11174894       0.57021797
Zn       3.15768000       4.47467000       1.19860000      -1.63488506       0.23109113       0.78791554
Zn       2.89128000       1.72087000       7.48503000      -0.25881127      -1.52736228      -0.81474241
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.8496944 magmom=7.9998843 free_energy=-157.86842514 stress="-0.01604036908063713 -0.01397857562596135 0.0015646438460375767 -0.01397857562596135 -0.030875672655427632 -0.005193884208499368 0.0015646438460375767 -0.005193884208499368 -0.03314893625989927" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84419000       5.80632000       0.01595000       2.60197228       0.22132001      -0.33919522
Cr       0.01193000       2.80841000       8.39231000       1.72419376       0.89047805       1.38688078
Cr       3.07494000       2.99735000       4.22937000      -0.48962887      -0.67285015       0.37475315
Cr       3.17694000       0.00005000       4.36260000      -0.81122929       1.14802529      -0.46006117
O        5.78743000       0.01818000       1.80907000       0.05954899       0.43420039       1.72962295
O        5.73468000       5.78330000       6.58186000      -1.12425797       0.36472337       0.18663791
O        5.80885000       2.86032000       1.98319000       1.04988205      -1.16254657      -0.78059923
O        5.80785000       2.97658000       6.47877000       0.33587599       0.19922669       0.33385533
O        2.94250000       3.16255000       6.12347000      -1.51652595      -1.35171895       0.42381301
O        3.12179000       2.94672000       2.39843000      -1.37313643      -0.10178211      -0.94306825
O        2.69765000       0.02489000       6.19365000       1.22676775      -0.09875324      -0.16302177
O        3.00748000       0.10738000       2.34315000      -0.48685492       0.82190483       0.87854518
O        1.85130000       4.50170000       4.24157000      -1.87011862      -0.01929902      -1.06519514
O        4.36590000       1.52980000       4.30448000      -0.52790645      -0.88870539      -0.26230164
O        4.33626000       4.32383000       4.14941000       1.18881981       1.83607938       0.70969640
O        1.67391000       1.67355000       4.33488000       0.56146775      -1.09400483      -0.81708668
O        4.52909000       1.37821000       8.44019000      -0.31906411       0.31302659      -0.59567139
O        1.37583000       4.36878000       0.12676000      -0.35208306      -0.31524318      -0.64036664
O        1.28549000       1.25640000       0.01895000       0.42564790       1.25640303      -0.38225637
O        4.70761000       4.38003000       0.06178000      -2.07631975      -0.89381549       0.39074709
Zn       4.30726000       1.53768000       1.88218000       0.60510434      -0.42599883       1.26137953
Zn       1.14057000       4.56038000       6.09932000       1.80840079      -1.66067976       0.21826845
Zn       1.42943000       1.42161000       2.23528000      -0.21839178       0.45173172       0.02402265
Zn       4.21389000       4.31304000       6.69126000       0.60661115       1.63279628      -0.86605780
Zn       0.04405000       1.34478000       5.37925000       0.49080833       1.00470422       0.05215663
Zn       0.15676000       4.44871000       3.02225000       0.17864286      -0.40019501       0.47876170
Zn       3.10543000       4.51050000       1.22129000      -0.98447194      -0.52652366      -0.51085161
Zn       2.92000000       1.68543000       7.39813000      -0.71375463      -0.96250363      -0.62340784
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.73718106 magmom=8.0000608 free_energy=-157.75171347 stress="-0.0306184844249601 -0.016967327569931797 -0.00010784011435251622 -0.016967327569931797 -0.03261613797229614 0.003227441858075577 -0.00010784011435251622 0.003227441858075577 -0.027664539430033854" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86365000       5.73574000       0.02871000       0.71775277       0.10363174       0.44949908
Cr       0.01283000       2.77300000       8.37268000       0.66581258       0.70572969       0.06872308
Cr       3.13187000       2.96395000       4.19447000      -2.90358846       1.58332502       1.12282042
Cr       3.18432000       0.07947000       4.47179000      -3.91003745      -1.80286106      -3.43433117
O        5.77232000       5.84229000       1.90363000       0.44774152       1.35599836      -0.37588263
O        5.59806000       5.74527000       6.60171000       1.76529677       1.02693569      -0.96388165
O        5.82649000       2.72802000       1.89907000       0.94532364       1.03417618       0.11056297
O        5.81596000       3.07922000       6.40535000       0.41479480      -1.10737241       0.73294600
O        2.93133000       3.10614000       6.14877000       0.38846475       0.64647980      -0.44510468
O        2.88035000       2.89166000       2.34120000       0.28549883       0.61866183      -0.54934132
O        2.81764000       5.84987000       6.17400000       0.23469861      -0.32566570       1.45593545
O        2.96789000       0.29098000       2.34355000      -0.56538661      -1.38608793       0.04312257
O        1.63755000       4.42558000       4.15725000       2.29746736       0.46115782       0.57455888
O        4.25326000       1.41113000       4.29705000       3.16489481       1.78955029       0.10936488
O        4.27565000       4.47863000       4.10449000       0.86605164      -0.14036568       0.52618597
O        1.68539000       1.64240000       4.39756000       0.30575106      -1.29903189      -0.50389611
O        4.60898000       1.39220000       8.32269000      -0.69153812      -0.13244481       0.47745591
O        1.29127000       4.23492000       8.47114000       0.00903589       0.68307699       0.31174033
O        1.29053000       1.34405000       8.29999000      -0.26157514       0.04398237       0.61345816
O        4.56211000       4.22249000       0.11858000      -0.24667207       0.31132262       0.07706163
Zn       4.34454000       1.60568000       1.99294000      -0.23784696      -1.19164757      -0.32638439
Zn       1.26902000       4.54204000       6.04969000       0.06221823      -0.98553710       1.07311890
Zn       1.40313000       1.51089000       2.23643000      -0.05437094      -0.73148918       0.10679839
Zn       4.35639000       4.38365000       6.65507000      -2.32866317      -1.12673765      -0.95644633
Zn       0.03943000       1.34621000       5.43996000       0.47292527       0.87957396       0.09740933
Zn       0.14610000       4.47041000       3.15301000      -1.33256253      -0.94424152      -1.11795116
Zn       2.98017000       4.53249000       1.23678000      -0.56494074       0.08068971       0.10018863
Zn       2.91161000       1.58288000       7.25587000       0.05345366      -0.15080956       0.62226887
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.12713619 magmom=7.9999252 free_energy=-157.13721818 stress="-0.026710618058221017 0.025647770948924335 -0.00408900257621335 0.025647770948924335 -0.048954980051347914 -0.004894730067952319 -0.00408900257621335 -0.004894730067952319 -0.03668780407034635" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06387000       5.68206000       0.08203000      -2.36356685       1.89794512      -1.69126010
Cr       0.05090000       2.77546000       8.35755000      -2.28504235      -0.64098796       0.89558605
Cr       3.03365000       2.97983000       4.20701000       1.27180202       0.01004518      -0.58798389
Cr       3.00031000       0.07499000       4.40095000       2.37766732      -0.86826066      -1.45514318
O        5.85876000       0.07268000       1.83539000       0.29801240      -0.31522714       1.44806131
O        5.76279000       5.82482000       6.55991000       1.06628876      -1.97846018       0.65081671
O        0.09755000       2.80776000       1.78099000      -1.51081319       1.17750723       1.35094001
O        0.03316000       2.99017000       6.53835000      -0.20366860       1.24107163      -1.23616471
O        2.95024000       3.10728000       6.06928000       0.28115884      -0.41569088       1.09821184
O        2.67055000       2.99348000       2.28297000       1.88286248      -0.93807787       0.45251069
O        3.04106000       5.73831000       6.27357000      -1.24111071       0.11545064      -0.75846562
O        2.82810000       0.24337000       2.38429000       0.81118514      -0.04584663      -0.65358134
O        1.80650000       4.42305000       4.12905000      -2.13744677       1.09431486       0.22654067
O        4.44542000       1.57240000       4.31721000      -1.12104975      -0.11383937      -1.08798288
O        4.28858000       4.70249000       4.16707000       0.60965682      -1.87475782      -0.30776070
O        1.81201000       1.37666000       4.34489000      -2.37004917       1.98989678       0.55463600
O        4.60438000       1.37517000       8.30007000      -0.20964049      -0.33612584       0.95301955
O        1.15904000       4.29185000       8.35242000       2.32283422       0.63813775       0.78451754
O        1.21220000       1.41090000       8.18887000       1.55949140      -1.10585036       0.73016641
O        4.41060000       4.12649000       0.18666000       1.30415113       1.24003335      -1.09606870
Zn       4.37850000       1.61781000       2.09969000      -0.63475374      -0.30672664      -0.32606046
Zn       1.42268000       4.46232000       6.05682000      -0.78758791      -0.08926858       1.54298286
Zn       1.37965000       1.56128000       2.24626000       0.54289266      -1.40635778      -0.19963260
Zn       4.41384000       4.41849000       6.56548000      -0.24923280      -0.96532768       0.13411010
Zn       0.06213000       1.40316000       5.50906000       0.10767249       0.50581027      -0.96291748
Zn       0.07886000       4.44338000       3.23872000      -0.21735803       0.01575562      -1.18072369
Zn       2.80845000       4.56582000       1.25972000       0.36970074       0.32016505      -0.55950863
Zn       2.90586000       1.46471000       7.12730000       0.52594395       1.15467190       1.28115422
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.19833058 magmom=7.9999357 free_energy=-158.21208222 stress="-0.015910155215766338 0.016709625394878313 -0.001150544675330217 0.016709625394878313 -0.027912587401050664 -0.013495957636183229 -0.001150544675330217 -0.013495957636183229 -0.036535730137399844" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02313000       5.73019000       0.06474000      -0.45859125       0.66314704      -0.77982087
Cr       5.85740000       2.76002000       8.39004000       0.82800573       0.71230444       1.38985566
Cr       2.99120000       2.99683000       4.19967000       0.60900598       0.61829561       0.69223678
Cr       2.94356000       0.03666000       4.21775000       1.73713731       0.97115253       1.16365727
O        0.08986000       0.13038000       1.89783000      -0.72240121      -0.54445016       0.51715812
O        0.22767000       5.65352000       6.59292000      -2.16105934       1.76202660      -0.40834555
O        0.00311000       3.06672000       1.84661000       0.26191101      -1.64874329      -0.26858950
O        0.09102000       3.05083000       6.56353000      -0.57462200      -0.09009114      -0.11655142
O        3.02609000       3.03643000       6.07296000      -0.11947062      -0.24541669       0.57699059
O        2.86644000       2.95844000       2.38186000      -0.24026325       0.02023185      -1.24533966
O        3.02438000       5.68523000       6.21049000       0.25137575       0.64812190      -0.97049288
O        2.85855000       0.17361000       2.35256000       0.86074882       0.93879214      -0.46022079
O        1.74540000       4.53628000       4.17467000      -1.70073244      -1.41306352      -0.39218947
O        4.39790000       1.74208000       4.18267000      -0.10903193      -1.45435828       0.73397085
O        4.32049000       4.55270000       4.21731000      -0.91254458      -0.52741113       0.45693580
O        1.60856000       1.46402000       4.38726000       0.88149171       0.65234931      -0.95463687
O        4.59681000       1.35637000       8.43337000      -0.39546626       0.33213177      -0.17430396
O        1.35239000       4.42870000       8.41613000       0.03518752      -1.54481774       0.27238680
O        1.30717000       1.31520000       8.28557000      -0.29722266       0.70259373       0.77209760
O        4.55540000       4.30495000       0.03623000       0.24526597       0.69092842       0.15064294
Zn       4.37927000       1.60919000       2.17438000       0.61310924      -0.40778234      -1.00416401
Zn       1.52864000       4.38237000       6.14697000       0.30211202      -0.50912452       1.30264336
Zn       1.38366000       1.54497000       2.24742000      -0.06195831       0.62040952      -0.25436021
Zn       4.44660000       4.40063000       6.48644000       0.32916542       0.15586005      -0.45619499
Zn       0.08862000       1.46920000       5.53569000      -0.78883523      -1.10453290      -0.37319556
Zn       5.87418000       4.41503000       3.23702000       0.74321484       0.57435381      -1.06676017
Zn       2.66784000       4.60328000       1.25235000       0.88700122      -1.07138308      -0.61008589
Zn       2.92493000       1.40576000       7.07879000      -0.04253346       0.49847607       1.50667602
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.28310019 magmom=8.0000812 free_energy=-158.28589242 stress="-0.020771608446878167 -0.01662411658878202 -0.006125669955850102 -0.01662411658878202 -0.03582806805740153 -0.005430505586616035 -0.006125669955850102 -0.005430505586616035 -0.042377910112118396" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87674000       5.81889000       0.01135000       2.19879933       1.05398093       0.47741406
Cr       5.82459000       2.79225000       0.00082000       0.95008310       1.36175871      -0.46305906
Cr       2.99098000       3.01130000       4.21942000      -1.90502052      -0.93791923      -0.46362194
Cr       2.98072000       0.02080000       4.11076000      -1.13204301       0.67078130       1.15011640
O        0.04151000       0.06522000       1.97955000      -0.33808262       0.28874314      -0.45978158
O        0.16602000       5.78222000       6.58256000      -0.12678407       0.21851427      -0.35654898
O        5.82475000       2.97545000       1.85245000       0.51217898      -0.21604022       0.33566701
O        0.04496000       3.05892000       6.61332000       0.07547228      -0.49521871       0.08578424
O        3.06772000       2.94105000       6.13737000      -0.38847551       1.09725106      -0.03365447
O        3.01218000       2.93871000       2.32845000      -0.86458863       0.93727849      -0.30771010
O        3.01536000       5.78974000       5.91975000       0.23332566       0.00672348       2.13837751
O        3.04500000       0.21306000       2.30528000      -0.84817942      -0.84164377      -0.90822117
O        1.52088000       4.53927000       4.15237000       1.90662553      -0.16825956       0.65990283
O        4.28078000       1.61313000       4.20449000       0.79025725      -1.28176226       0.79162139
O        4.17758000       4.35935000       4.29680000       1.77732776       1.50430532      -0.98718485
O        1.57880000       1.69648000       4.26777000       0.59337021      -1.08120042      -0.19053228
O        4.58152000       1.37920000       0.00736000      -0.68059965       0.45401146      -0.79928383
O        1.37902000       4.37661000       8.44482000      -1.05085309      -0.40652542      -0.88224747
O        1.31707000       1.38344000       0.03758000       0.25658320       0.17095676      -0.47696120
O        4.72333000       4.54064000       8.42962000      -2.73068561      -2.19790538       0.75685393
Zn       4.41486000       1.58407000       2.18799000       1.07693323      -0.34412256      -0.80657623
Zn       1.62230000       4.29781000       6.29561000      -0.79117428       0.67040034       0.48889150
Zn       1.38466000       1.55649000       2.22970000       0.29359227       0.05380951      -0.37714933
Zn       4.49101000       4.39076000       6.39824000      -0.13074346       0.54762338      -0.37342878
Zn       0.07216000       1.47449000       5.54347000      -0.35091813      -0.23414860      -0.98558438
Zn       5.81730000       4.41542000       3.17518000      -0.50811062       0.21554049      -0.58036843
Zn       2.61305000       4.59237000       1.24055000       1.48760823      -0.50646253       0.81501555
Zn       2.94049000       1.37573000       7.11715000      -0.30589842      -0.54047001       1.75226968
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.89848586 magmom=7.9998971 free_energy=-157.90801027 stress="-0.01189003623114159 -0.01208854734150918 0.004883321244628662 -0.01208854734150918 -0.041611136016147264 -0.0043776401670983615 0.004883321244628662 -0.0043776401670983615 -0.036006389708267555" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03874000       0.04289000       8.47183000      -2.04512092      -1.20113889       0.11140839
Cr       5.85590000       2.89374000       0.06601000      -2.05992634       0.79763751      -1.50522716
Cr       2.92441000       2.98507000       4.21949000       1.38740657       0.68348912      -0.19726129
Cr       2.96678000       0.02809000       4.08601000      -0.13579345      -0.53563456       1.22167076
O        5.83830000       0.02841000       1.89536000       0.82694871       0.28137227      -0.06145540
O        5.87898000       0.02284000       6.62201000       0.76722797      -1.58331623       0.16107720
O        5.84048000       2.82621000       1.90675000       0.38134698       1.73401921       1.05495033
O        5.87950000       2.94434000       6.68698000       0.32503508       0.58363468      -1.07829373
O        3.05139000       3.01642000       6.15607000       0.24927481      -0.84882458      -0.33665402
O        2.95821000       3.03795000       2.25178000       0.37238667      -1.73381263       1.27203237
O        3.02199000       5.89309000       5.97382000      -0.84348949      -1.49767698       0.88378967
O        3.08023000       0.14221000       2.20758000      -0.98033785       1.06081937       0.90565411
O        1.66055000       4.48342000       4.21859000      -0.69121383       0.31851179      -0.36111472
O        4.25480000       1.32863000       4.36878000       0.63273633       1.66142151      -1.37769755
O        4.25179000       4.45039000       4.21409000      -0.10481837      -0.27235268       0.27976861
O        1.67855000       1.65906000       4.11405000      -1.55034426      -1.78880652       1.42064145
O        4.49791000       1.44240000       8.42474000       0.99416720       0.16751622       0.72071218
O        1.16931000       4.31905000       8.34937000       2.25629367       1.57199414       1.81811350
O        1.33628000       1.51969000       0.13959000       0.53320790      -0.80136536      -1.22194287
O        4.57132000       4.46679000       0.00539000      -0.15301143      -0.08855847      -0.00994252
Zn       4.48873000       1.53777000       2.15413000      -1.52869482      -0.46495471      -0.15236462
Zn       1.67486000       4.24811000       6.45711000      -1.09042005       1.37514554      -0.45704562
Zn       1.40801000       1.57006000       2.19494000       1.13979042      -0.74393697      -0.67999864
Zn       4.53089000       4.41006000       6.29431000      -0.00321863       0.40847486       0.47273947
Zn       0.03156000       1.47241000       5.49773000       0.01036276       0.46416769      -1.44865753
Zn       5.75149000       4.43321000       3.08655000       0.92621848      -0.05187305      -0.20348028
Zn       2.64101000       4.54917000       1.25969000       0.45210121      -0.48118488      -2.12588867
Zn       2.94427000       1.33402000       7.24331000      -0.06811533       0.98523260       0.89446656
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.63120704 magmom=7.9996216 free_energy=-158.6378359 stress="-0.022355741592406594 0.011462412172030116 0.0008756089945311479 0.011462412172030116 -0.026168403455460038 -0.014372788524714443 0.0008756089945311479 -0.014372788524714443 -0.04225735773512543" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85871000       0.15161000       8.45234000       0.14260331      -1.31392012       0.05864603
Cr       5.78821000       3.04158000       0.03498000       0.67127522       0.26633105       0.34649763
Cr       2.90061000       2.97495000       4.20502000       0.63959597      -0.36565253       1.80062238
Cr       2.94414000       0.01229000       4.14784000      -0.12383389      -0.29553839       1.93490557
O        0.03946000       0.06088000       1.76096000       0.09661222       0.30142383       2.08874030
O        5.85705000       5.78832000       6.70192000       0.40198905       0.50234881      -1.78600696
O        0.03366000       2.92807000       2.08029000       0.00260392      -2.01628311      -2.02353730
O        0.04196000       2.95687000       6.61615000       0.43678616       0.96161990      -0.09050581
O        3.07686000       2.95103000       6.07689000       0.26848224      -0.35844435       0.62991498
O        2.94864000       2.85646000       2.42522000       0.55117391       0.49225832      -1.84552187
O        2.85944000       5.72738000       6.21519000       0.88208026       0.44734953      -0.67585021
O        2.91938000       0.18975000       2.29797000       0.45747560      -1.11261769      -0.55139750
O        1.77144000       4.40246000       4.22432000      -1.73480263       0.11664346      -0.42620794
O        4.29193000       1.36608000       4.27962000      -0.45164922       0.79360407      -0.48911003
O        4.29631000       4.55549000       4.17302000      -0.39559454      -0.91465067       0.49010687
O        1.56148000       1.31276000       4.24763000       0.38098553       1.25663963      -0.03997584
O        4.60794000       1.52728000       8.46649000      -0.96111834      -0.22496002       0.22695197
O        1.24657000       4.52191000       0.10040000      -0.83339306      -0.34236787      -1.18484719
O        1.39015000       1.53747000       8.48953000      -1.14832111       0.27525961       0.57425474
O        4.43135000       4.31094000       0.10628000       0.30716510       0.86029270      -0.18737799
Zn       4.50124000       1.47044000       2.11346000      -0.39013172       0.29594219       0.55835282
Zn       1.67060000       4.26550000       6.60552000      -0.60963641      -0.05776605      -0.19345211
Zn       1.48662000       1.54922000       2.12578000      -0.58126741      -0.14945195      -0.32374816
Zn       4.56734000       4.44804000       6.20437000      -0.92581063      -0.50519120       0.24048939
Zn       5.87259000       1.48929000       5.37105000       0.15161794      -0.54051378       0.38014483
Zn       5.72972000       4.46062000       2.98008000       0.78041528       1.51363370       0.73458881
Zn       2.70795000       4.47290000       1.19134000       1.73787214      -0.27141498       0.82307679
Zn       2.94419000       1.33711000       7.42083000       0.24682511       0.38542590      -1.06975420
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.11777192 magmom=8.0001925 free_energy=-158.12480584 stress="-0.04337068074636082 0.01584135016732857 0.004719331927477843 0.01584135016732857 -0.030327908882940558 -0.002990844129036988 0.004719331927477843 -0.002990844129036988 -0.02036822924909828" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82485000       0.18697000       8.43138000       0.04108096      -0.94448643      -0.10095247
Cr       5.74190000       3.18134000       0.01394000       1.55318480      -2.31884529       0.34744969
Cr       2.90140000       2.95325000       4.27526000      -0.56239409       0.04603544      -0.48862653
Cr       2.90109000       5.89369000       4.31325000      -0.39292647      -0.69656358      -0.82740578
O        0.09671000       0.14789000       1.87685000      -0.56584813       0.24885691      -0.08316111
O        0.03619000       5.78095000       6.60516000      -0.45291083       1.26030977      -0.10525992
O        0.10011000       2.81227000       1.88636000      -0.57176587       1.54187312       0.15284408
O        0.13558000       3.13703000       6.56352000      -0.78815821      -1.15832975       0.18266158
O        3.13121000       2.79004000       6.05933000      -0.16072967       0.55805843       1.62982315
O        3.03270000       2.77170000       2.38935000      -0.57379502       0.96577493      -1.05745999
O        2.89290000       5.64816000       6.31449000       0.80202375       0.71652683      -0.23100869
O        2.85300000       0.07347000       2.34804000       0.94918067      -0.59578039      -0.10328281
O        1.67946000       4.33844000       4.13114000      -0.64623816      -0.20798909       0.30219245
O        4.23645000       1.51636000       4.11487000       0.57793589      -0.83332746       1.29695468
O        4.21229000       4.46017000       4.21354000       0.79099556      -0.22137728      -0.85632856
O        1.55908000       1.19696000       4.38706000       0.65053992       1.87501603      -0.70447959
O        4.60565000       1.61187000       0.05689000      -1.40715978      -0.58183073      -0.87796080
O        1.18587000       4.63853000       0.17643000       0.41089344      -0.86627419      -0.51593078
O        1.20685000       1.55202000       8.40243000       1.26660743       0.83265848       0.05789398
O        4.41345000       4.32164000       0.14727000       0.29057952       1.87336445      -0.82054418
Zn       4.48220000       1.41373000       2.10256000      -0.54941837       0.07607693       0.69150099
Zn       1.63168000       4.28453000       6.73147000       0.72804781       0.23579993      -1.16946734
Zn       1.54632000       1.51652000       2.04582000       0.18717963      -0.25976132       0.08264793
Zn       4.55848000       4.46099000       6.13545000      -0.20735365      -0.46376602       0.59479123
Zn       5.83091000       1.48559000       5.26712000      -0.72128006       0.15928018       1.15769878
Zn       5.75552000       4.53261000       2.90357000       0.44779698      -1.27352687       1.06189611
Zn       2.84732000       4.38437000       1.15528000      -0.74411202       0.06361742       1.60277047
Zn       2.95318000       1.36316000       7.54064000      -0.35195603      -0.03139044      -1.21925657
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.66994152 magmom=7.9997494 free_energy=-157.68587952 stress="-0.02524899732952089 -0.005471026874442332 -0.010913305907103647 -0.005471026874442332 -0.02625121946854962 0.006924686614425975 -0.010913305907103647 0.006924686614425975 -0.03142348597301415" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82882000       0.17431000       8.38663000      -0.84715935       0.97006246       0.13443930
Cr       5.75931000       3.19918000       0.00862000      -1.41583165      -1.70931041      -1.79337894
Cr       2.87660000       2.92159000       4.35334000       0.15041455      -0.24425274      -0.77557039
Cr       2.82758000       5.83384000       4.41994000       0.90026361       0.05541301      -2.69596797
O        0.02828000       0.26972000       1.97241000       0.86919275      -0.49997029      -0.73386168
O        0.01366000       0.10703000       6.53676000       0.04601661      -1.25909639       0.05887238
O        0.06992000       2.94349000       1.70378000      -0.18433928       0.06183763       3.00996668
O        0.05333000       3.12162000       6.54824000      -0.09084448       0.03815609      -0.14821452
O        3.10469000       2.78815000       6.20320000      -0.64247721       1.70842600      -0.22460627
O        3.02644000       2.83455000       2.22498000      -0.40503885      -2.24394823       1.36907883
O        3.09534000       5.74782000       6.30843000      -1.29478873      -0.56182107       0.28502667
O        2.95845000       5.78196000       2.41455000      -0.45943184       1.59745193      -0.14374519
O        1.57532000       4.25636000       4.11094000       0.34703489       0.32824369       0.87061602
O        4.19475000       1.48347000       4.18668000      -0.08114270      -0.37952313       0.01169755
O        4.21601000       4.28297000       4.11471000       0.56386466       1.00394337       0.70943375
O        1.71588000       1.45904000       4.36204000      -2.06561321      -0.64797828      -0.16858304
O        4.44431000       1.64092000       0.01468000       1.91993508      -0.00113192       1.07064177
O        1.16086000       4.57323000       0.12100000       1.95201547       0.57173829       0.45879813
O        1.13912000       1.63022000       8.35654000       1.31356424      -0.08111060       0.47589691
O        4.54203000       4.65054000       0.01162000      -0.39383863      -0.61066146       0.12019153
Zn       4.42656000       1.36723000       2.12743000      -1.25052660       1.00354869       0.23191935
Zn       1.62374000       4.31025000       6.79244000       1.20696592       0.19885197      -2.10659325
Zn       1.60759000       1.46865000       1.97674000       0.16601237      -0.20551994       0.42236058
Zn       4.54107000       4.44655000       6.10178000       0.71898787      -0.32683970       0.49069524
Zn       5.76196000       1.49067000       5.23205000       0.82525208       0.84496900       0.56911491
Zn       5.80510000       4.54850000       2.88231000       0.15977249      -0.98941151       1.02422388
Zn       2.97119000       4.30669000       1.20026000      -0.39913301       1.58879050      -0.91258293
Zn       2.93913000       1.38232000       7.57976000      -1.60912708      -0.21085696      -1.60986931
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.98871248 magmom=7.9998003 free_energy=-156.99576201 stress="-0.040777106850665636 -0.010163928963005876 0.0040889524881026155 -0.010163928963005876 -0.046516402600349324 -0.002436556412894575 0.0040889524881026155 -0.002436556412894575 -0.030657345221698547" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82011000       0.23269000       8.32890000       2.20226535      -0.57792351       1.67221656
Cr       5.73878000       3.10499000       8.44605000       2.09896099       1.61463617       1.29583036
Cr       2.87578000       2.88096000       4.41194000       0.33057140      -0.77440118      -0.85088156
Cr       2.77951000       5.74671000       4.36478000       0.54747636       0.92790190      -0.52064396
O        0.09435000       0.30476000       1.88607000      -0.69752804      -0.42602043       0.34263824
O        0.00403000       0.16914000       6.56514000       0.69723443      -0.94613116      -1.12157608
O        5.83095000       3.14292000       1.83339000      -0.38208624      -2.56316128      -1.71120194
O        5.77759000       3.05636000       6.54111000       0.85926640       0.25479160       0.05846398
O        2.91803000       3.12507000       6.26053000       1.32035840      -2.59890285      -0.31990554
O        2.93102000       2.63455000       2.29806000       0.75754336       2.98832039       0.32598401
O        3.04617000       5.79618000       6.23446000      -0.21209037       0.34051667       0.10438951
O        2.99521000       5.84459000       2.52622000      -0.60773182      -0.84134398      -1.36438583
O        1.58646000       4.32226000       4.31125000      -0.78887256       0.95173068      -0.27087561
O        4.07775000       1.30774000       4.34445000       0.55946996       0.63801007      -0.20439574
O        4.22854000       4.22994000       4.11248000      -0.26461431       0.65686824       0.43310527
O        1.60333000       1.61430000       4.28211000      -1.05170347      -1.70620977       0.46367158
O        4.61223000       1.63896000       0.07044000      -2.62642399      -0.24725216      -0.67817341
O        1.41531000       4.58824000       0.13755000      -0.76939391       0.16221365      -0.48221498
O        1.27431000       1.69114000       8.40994000      -0.73043478      -0.11990253       0.60450690
O        4.62425000       4.82825000       8.36459000      -1.98564572      -2.46794153       1.25621036
Zn       4.30765000       1.35653000       2.17626000       2.41695589       0.10893303       0.15518891
Zn       1.67931000       4.35822000       6.74286000      -1.61104135       1.26979724      -0.03101262
Zn       1.67740000       1.39020000       1.91119000      -2.22740715      -0.66093362       0.10210166
Zn       4.56030000       4.41691000       6.09595000      -0.03068861       1.10999744       0.46645073
Zn       5.71742000       1.54443000       5.23712000       0.78004737       0.48263506       0.22366057
Zn       5.87665000       4.52353000       2.92334000       0.25866487       1.82365103       1.64645034
Zn       3.08330000       4.28702000       1.24194000      -0.31863475       0.42711359      -0.04967141
Zn       2.85652000       1.39712000       7.53084000       1.47548226       0.17300724      -1.54593029
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.13702291 magmom=7.9998044 free_energy=-157.14741613 stress="-0.005523288952738163 0.002565449455845661 0.0046699025019252115 0.002565449455845661 -0.014785050020372887 0.006061679707416188 0.0046699025019252115 0.006061679707416188 -0.060387946580876734" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02589000       0.27428000       8.33725000      -1.47052518      -2.48699003       1.26955289
Cr       5.81490000       3.07948000       8.46429000      -0.65062528       1.74432747       0.50787332
Cr       2.88078000       2.80968000       4.42400000      -1.62951857      -0.24869599      -1.63953859
Cr       2.76870000       5.71609000       4.24379000      -0.25025808       1.79421010       1.17769719
O        0.04295000       0.18626000       1.81116000      -0.86937125      -0.33864676       0.74312643
O        0.10629000       5.90727000       6.55456000      -0.36798149       0.19402865      -0.34516647
O        5.60428000       2.96982000       1.71616000       0.46065189       0.66389281       2.49427398
O        5.80114000       3.02872000       6.61375000       0.90259619       0.10738086      -0.55327804
O        2.95464000       3.02433000       6.21848000      -0.08985894      -0.01635161       1.11686947
O        2.89591000       2.84700000       2.49358000      -0.69487678      -0.90279196      -0.55894499
O        2.88934000       5.89284000       6.15687000       0.84073188      -0.68389018       0.16580976
O        2.90766000       5.80938000       2.42320000       0.42192952       0.35657376      -0.40610133
O        1.48564000       4.49062000       4.49003000      -0.61657466      -1.62005998      -1.14602496
O        3.98587000       1.28560000       4.47631000       1.01280320       0.60551795      -1.11239924
O        4.19538000       4.32897000       4.21236000       0.38012860       0.12411234      -0.29034099
O        1.34151000       1.37699000       4.23793000       2.18550933       0.23634109      -0.82540011
O        4.51798000       1.57121000       8.48363000      -0.11015097      -0.40997446      -0.36525793
O        1.50818000       4.66316000       0.08802000      -1.61172627      -0.32913105       0.21922989
O        1.30067000       1.75082000       0.05508000       0.60246967      -0.61069761      -1.39582725
O        4.45683000       4.51245000       8.42500000       1.78308739       0.56624924      -1.17466142
Zn       4.27660000       1.36395000       2.24642000       1.61597245       0.63301483      -0.58990504
Zn       1.67325000       4.47651000       6.66387000      -0.53104901      -0.51329032      -0.10266078
Zn       1.66197000       1.27944000       1.85921000      -0.50389746       1.07946124       1.77600417
Zn       4.57832000       4.44063000       6.12013000      -0.43581830       1.05198353       1.18588696
Zn       5.70714000       1.63944000       5.26303000       0.19935335      -0.61748264       0.91951496
Zn       0.09153000       4.55756000       3.04215000      -0.56212018      -0.52836354      -0.31917402
Zn       3.19687000       4.29485000       1.28436000      -0.75576716      -0.29389852      -0.55376704
Zn       2.81675000       1.42651000       7.37771000       0.74488610       0.44317076      -0.19739081
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.63264956 magmom=7.9998152 free_energy=-156.63739733 stress="-0.01369012968061405 0.02774908856041148 -0.002977289699570181 0.02774908856041148 -0.031400878896160216 0.006975428785385507 -0.002977289699570181 0.006975428785385507 -0.06134568420485593" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04692000       0.17558000       8.40775000      -2.87123876      -0.26643937      -0.22740447
Cr       5.86856000       3.14965000       0.04445000      -0.03557762      -2.75757331       0.37136174
Cr       2.79003000       2.73474000       4.36719000      -0.58467848       2.61901061      -0.35405703
Cr       2.75864000       5.77263000       4.21141000       0.72070224      -0.81563900       0.54030740
O        5.68269000       0.01244000       1.84037000       0.85262356       0.53957557       0.16428271
O        0.10012000       5.84641000       6.55228000      -0.60809027       1.58190319      -0.42169365
O        5.51689000       2.87576000       1.84071000       1.24936030       0.81375627       0.67932222
O        0.11972000       3.01338000       6.67185000       0.44056287       0.57743388      -0.94498306
O        3.05769000       2.86563000       6.12475000      -0.33168549       2.41458554       0.24964871
O        2.75294000       2.97744000       2.60854000      -0.44325574      -1.18360378      -2.48704442
O        2.89086000       5.85985000       6.05792000       0.67318291      -0.25410461       0.69203079
O        2.87547000       5.82189000       2.28598000       0.79382753       0.29379293       0.57452321
O        1.35069000       4.36441000       4.46028000       2.25688973      -0.68997738       0.61220860
O        4.08484000       1.42262000       4.34232000       1.02278668      -0.96892000      -0.99200449
O        4.15738000       4.43590000       4.25623000      -0.10204227      -0.53434001      -0.32558251
O        1.49596000       1.23737000       4.09638000      -0.95781292       1.23032051       0.74616399
O        4.42878000       1.42405000       8.35287000       1.60539070      -0.04867950       0.65141324
O        1.26418000       4.63069000       0.09026000       1.10600262      -0.74444621       0.54035722
O        1.32737000       1.67271000       8.47329000      -0.03397081      -0.63596297       0.48551591
O        4.57283000       4.30680000       8.33390000      -1.94630530       2.60677831      -0.00129669
Zn       4.33724000       1.39260000       2.29042000       0.27077178       0.11724818      -0.60031609
Zn       1.61989000       4.58277000       6.58828000      -0.44849378      -1.86142040      -0.31479369
Zn       1.60118000       1.21998000       1.88616000      -1.29874315       1.43998397       0.33448366
Zn       4.57083000       4.51887000       6.19795000      -0.23313733      -0.43228431       0.09108816
Zn       5.71795000       1.69751000       5.32864000       0.77326634      -1.05231551       0.40261824
Zn       0.15573000       4.57471000       3.14313000      -1.97616427      -0.75789899      -1.32924414
Zn       3.27552000       4.28914000       1.29286000      -0.14899773      -0.42694972      -0.75284557
Zn       2.82215000       1.45546000       7.22328000       0.25482667      -0.80383388       1.61594001
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.03927455 magmom=7.9999927 free_energy=-157.05178504 stress="-0.014581679058788573 0.011057070905924431 0.005483731185400156 0.011057070905924431 -0.03129597581754952 -0.0036030181098995104 0.005483731185400156 -0.0036030181098995104 -0.04764584097593644" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81701000       0.07841000       8.45795000       0.01762917      -0.98408851      -0.88896848
Cr       0.02671000       3.09115000       0.12446000      -0.90474024      -1.94254657      -1.17609761
Cr       2.68712000       2.77106000       4.28006000       3.22821097       0.18955311      -1.10135284
Cr       2.79673000       5.77112000       4.21645000       1.99360317       0.13151157      -0.69375759
O        5.62411000       5.86792000       1.86019000       1.30747753       0.47035362       0.35413008
O        0.00401000       0.13681000       6.55550000       0.90754765      -1.29435433      -0.26372395
O        5.68296000       2.95677000       1.97457000      -0.13727534      -0.45955706      -0.47167958
O        0.29852000       3.10227000       6.64854000      -1.33980362      -0.01275937       0.01126710
O        3.04764000       3.13029000       6.02382000       0.21524358      -1.54389017       1.77096304
O        2.59327000       2.88315000       2.37339000       1.16780154      -0.10951531      -0.36673286
O        3.02034000       5.80319000       6.09432000      -0.96514660       0.76566113       0.67909997
O        2.94601000       5.89957000       2.29747000      -0.54403869      -0.34528940      -0.27743049
O        1.57837000       4.18200000       4.43583000      -2.71094389       2.76508359      -0.99471773
O        4.27191000       1.43412000       4.11965000      -1.02575283      -0.04004657       2.57081657
O        4.11605000       4.42312000       4.20771000       0.89463433      -0.57682497      -0.57172204
O        1.53812000       1.38025000       4.11942000      -1.16510014      -0.73071684       1.10467100
O        4.59644000       1.32969000       8.36249000      -1.52150588       2.63291093       0.34063632
O        1.15096000       4.45330000       0.19208000       1.73235935       1.17442201      -0.33982673
O        1.31421000       1.45650000       8.46154000       0.38937332       0.60229265       0.42641298
O        4.48667000       4.49062000       8.25993000       0.27566945      -0.65976891       1.21733243
Zn       4.40687000       1.42669000       2.28300000      -0.22449197       0.63085139      -1.52854088
Zn       1.55183000       4.59447000       6.50738000      -0.07804504      -0.32177669      -0.01595998
Zn       1.48650000       1.23094000       1.93336000      -0.34777997       0.54386717       0.08131103
Zn       4.55328000       4.57300000       6.27152000       0.28300363      -0.98368843      -0.65555768
Zn       5.76078000       1.69470000       5.40548000      -0.23668950      -0.04929927      -0.47135172
Zn       0.12450000       4.54982000       3.18196000      -0.76199061      -0.91035134       0.23380006
Zn       3.33078000       4.26884000       1.26705000      -0.72731422       0.24322601       0.19400034
Zn       2.84990000       1.44901000       7.16095000       0.27806483       0.81474055       0.83297920
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.16314289 magmom=8.0000027 free_energy=-158.17663764 stress="-0.009445216590692621 -0.014921794226445875 0.008646678481104448 -0.014921794226445875 -0.015707675878726693 0.002815137913913567 0.008646678481104448 0.002815137913913567 -0.02333071342118039" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71992000       5.88311000       8.45472000       2.51152473       1.18813294       0.36304566
Cr       0.03454000       2.93207000       0.13683000       0.87922536       1.14597094      -2.02581423
Cr       2.75490000       2.83871000       4.15219000       0.81750902       0.48339937       1.36764522
Cr       2.94492000       5.76866000       4.18369000      -0.90789300       1.59809979       0.52454962
O        5.80554000       0.02463000       1.90151000      -0.99673188      -0.01760425       0.12305244
O        0.04971000       0.09755000       6.58234000      -0.30831288      -0.62527932       0.00243967
O        5.84186000       2.97728000       1.93703000      -0.50863898      -0.58996335       0.95269128
O        0.18532000       3.18016000       6.66549000      -1.08924805      -0.32579742      -0.12357553
O        3.02272000       3.09214000       6.13573000      -0.30593003       0.38606229      -0.63463678
O        2.67893000       2.74113000       2.17032000       1.31112676      -0.29231770       1.13616228
O        2.98675000       5.84208000       6.15823000       0.03842825      -1.04583696      -0.64026875
O        2.92763000       5.89308000       2.36102000       0.12821423       0.05251215      -0.52989690
O        1.55408000       4.41516000       4.24471000       0.96278460      -0.03846647       0.72399875
O        4.18588000       1.44398000       4.30934000      -0.19361996      -0.28129499      -0.81055107
O        4.18680000       4.34857000       4.06475000       0.03534189      -0.31085688       0.71800824
O        1.44829000       1.45042000       4.33669000       1.16383964      -0.39508413      -1.05746438
O        4.58328000       1.60514000       8.45926000      -0.62920970      -0.49351282      -0.26347948
O        1.27828000       4.44442000       0.19629000      -0.53861705      -0.25459641      -0.93920238
O        1.27867000       1.35874000       0.00624000      -0.01161038       0.76490067      -0.53087729
O        4.48214000       4.56637000       8.38939000       0.45014154      -1.13038015      -0.23370570
Zn       4.45743000       1.48441000       2.20936000      -0.95448351       0.05040909       0.28101347
Zn       1.48683000       4.58480000       6.44200000       1.11227140      -0.41731007       0.18179374
Zn       1.36177000       1.27022000       1.98775000       1.35212716       0.51513214       0.92117948
Zn       4.54580000       4.57144000       6.30034000      -0.75766324      -1.16154984      -0.63796556
Zn       5.79322000       1.68466000       5.46285000      -0.30609117       0.03933515      -0.11053859
Zn       0.03964000       4.48527000       3.21009000      -0.72921621      -0.06262671      -0.86213881
Zn       3.33259000       4.26088000       1.25794000      -2.34731340       0.34571569       0.77747963
Zn       2.89102000       1.49114000       7.15678000      -0.17795515       0.87280725       1.32705598
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.64704759 magmom=8.0001031 free_energy=-157.65828389 stress="-0.04046141495787829 -0.011755729790012426 0.009141300216131578 -0.011755729790012426 -0.0400651342596348 0.004661226517130814 0.009141300216131578 0.004661226517130814 -0.0383670884982121" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78436000       5.83274000       8.47536000       0.47936801       0.84625680       1.25614824
Cr       0.09945000       2.84960000       0.04591000      -1.23830624       2.89143255      -0.21630061
Cr       2.88111000       2.90768000       4.11599000      -1.79413479       0.04896620       2.19036493
Cr       3.05965000       5.83818000       4.17108000      -2.36550725       1.09044518       0.21319658
O        5.78509000       0.06843000       1.95009000      -0.59615042      -0.44998884       0.02036030
O        0.01785000       5.84478000       6.61817000      -0.31730561       1.21847994      -1.45275195
O        0.01195000       2.89433000       1.94074000       0.47569720       0.18366979       0.64190905
O        5.74621000       3.13775000       6.69442000       1.31104155      -0.42320735      -1.36684581
O        2.93506000       3.08398000       6.06671000      -0.44239445       0.59964734      -0.13679709
O        2.97532000       2.60473000       2.26364000      -1.75680175       1.76913658      -0.21737511
O        2.95063000       5.76220000       6.07082000       0.92055309       0.82907986       1.35976104
O        2.91732000       5.90055000       2.36785000       0.21814548       0.14840938      -1.31803356
O        1.65145000       4.63144000       4.14504000      -0.85339500      -2.10022550       0.37956828
O        4.04085000       1.45244000       4.41586000       3.22784250      -0.10582778      -0.27305719
O        4.18934000       4.26636000       4.06553000       0.48152739       0.58649939       0.78802317
O        1.60827000       1.50221000       4.36838000      -0.69143273       0.14066684      -0.72878298
O        4.45617000       1.75370000       0.02588000      -0.21632541      -1.94990178      -0.33900255
O        1.28010000       4.44592000       0.03381000       0.70057905      -0.60782127       0.28076386
O        1.22096000       1.47748000       8.41604000       1.50154149      -0.80243070      -0.29796387
O        4.59740000       4.40841000       0.00355000      -0.47649882      -0.24597404       0.16704319
Zn       4.46227000       1.53520000       2.13847000       0.35564538      -1.55276952      -0.36010662
Zn       1.47850000       4.54924000       6.39240000       0.33038546      -1.08589633       0.12301639
Zn       1.31593000       1.33383000       2.08553000       1.78596714       0.19120946       0.87753024
Zn       4.49273000       4.51218000       6.29830000      -1.70556674      -0.28913788       0.07799216
Zn       5.81210000       1.67331000       5.51052000       0.25117794      -1.15675692      -0.62349327
Zn       5.81975000       4.41909000       3.19290000       1.56433545       0.32110343      -0.96903353
Zn       3.21757000       4.27376000       1.28101000      -1.37442486       0.43376735      -0.30130219
Zn       2.92400000       1.56985000       7.21743000       0.22443695      -0.52883217       0.22516890
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.6721504 magmom=7.999692 free_energy=-158.68857837 stress="-0.01078206370367229 0.006837383012448462 0.0026716826125341 0.006837383012448462 -0.029927496018546326 -0.002034162568401897 0.0026716826125341 -0.002034162568401897 -0.0380278733187217" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03063000       5.82844000       0.05163000      -1.12996795       0.93171511      -1.53221142
Cr       0.08265000       2.91181000       8.43301000      -1.10146260      -0.96320574       1.29022572
Cr       2.93241000       2.96726000       4.21312000       0.33307338      -0.13491455      -0.80067719
Cr       3.03493000       0.04247000       4.18042000      -0.57217705      -0.27716060       0.70392210
O        5.65249000       0.00743000       1.92550000       1.74541769       0.05578104       0.50790407
O        5.79757000       5.87854000       6.52130000       0.81919220      -1.30255871       0.75928743
O        0.12831000       2.84624000       1.94906000      -0.39679679      -0.04623380      -0.63907893
O        5.68486000       3.03002000       6.59950000       0.70708230       1.52126819      -0.02792816
O        2.77863000       3.15946000       5.98795000       0.80247234      -1.66024136       2.52918076
O        2.97588000       2.79752000       2.37346000       0.17456150      -0.41391524      -0.53956338
O        3.03842000       5.86101000       6.13124000      -0.83841093       0.33029473      -0.03543119
O        2.95720000       0.05441000       2.24288000      -0.48783353       0.72728564       0.61307508
O        1.68670000       4.46494000       4.13572000      -0.70578232       0.49468322      -0.05027731
O        4.31773000       1.48645000       4.39452000      -0.89153533       0.06522061      -1.48020271
O        4.24032000       4.37016000       4.22576000       0.36560488       0.34684078      -0.26585809
O        1.69074000       1.53622000       4.22100000      -0.89801391      -0.61176964       0.69536912
O        4.41374000       1.50658000       0.01551000       1.87506656      -0.09823866       0.06952154
O        1.31416000       4.38281000       8.41968000       1.51665591       0.05525068       0.49757253
O        1.33647000       1.47503000       8.29353000      -1.20657372       0.17110015       0.99651398
O        4.69498000       4.28829000       0.12725000      -0.97547834       0.46056624      -0.26801910
Zn       4.46123000       1.51603000       2.05526000      -0.95177121       0.19513033       0.09474765
Zn       1.48520000       4.47070000       6.34469000      -1.44266003       1.53741550       0.05575652
Zn       1.37350000       1.41117000       2.23178000       0.60080418      -0.73483310      -0.31751085
Zn       4.35998000       4.43544000       6.29762000       0.61380928       0.59974892       0.55284564
Zn       5.85030000       1.59364000       5.52187000       0.89002050      -1.55974165      -1.33663863
Zn       5.78863000       4.36871000       3.12342000       1.02940733       0.16034451      -0.05510872
Zn       3.02443000       4.31038000       1.29129000      -0.20725322       0.66220946      -1.41375967
Zn       2.96182000       1.62033000       7.28711000       0.33254886      -0.51204207      -0.60365683
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.71402234 magmom=8.0000944 free_energy=-158.72393205 stress="-0.0009700304447233638 0.024252691579407674 -0.007005858857430658 0.024252691579407674 -0.02171038399164238 0.0058602524266717845 -0.007005858857430658 0.0058602524266717845 -0.04173440459804768" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10555000       5.85920000       0.05130000       0.66250993      -1.09685975      -1.01930497
Cr       5.88057000       2.94656000       8.39564000       0.88858153      -0.72324927       0.86698799
Cr       2.97491000       3.00448000       4.28001000       0.30666029       0.02838852      -0.36576458
Cr       2.97445000       0.14088000       4.22862000       1.17120253      -1.76406339       0.15999238
O        5.86870000       5.86590000       1.85905000       0.46403593       0.41506591       1.06509271
O        5.83467000       5.72959000       6.61740000      -0.09850437       0.38102549      -0.37840005
O        0.16244000       2.80824000       1.81116000      -0.74171392      -0.10722278       0.62175934
O        5.81239000       3.10549000       6.55315000      -0.01598918      -1.04432406      -0.52699328
O        2.79395000       2.98491000       6.22039000       0.60063142       2.28940981      -1.65062925
O        2.93925000       2.96720000       2.45241000       0.79330824      -0.93639488      -0.76241057
O        2.96893000       0.10357000       6.12300000      -0.28171138      -1.16594755       0.06637691
O        2.93251000       0.19846000       2.27741000       0.26550317      -0.89480728      -0.19042224
O        1.64479000       4.33332000       4.14315000      -0.16180436       1.20842149       0.82170048
O        4.40923000       1.55336000       4.13991000      -0.95381088       0.23159362       0.72190130
O        4.30116000       4.57006000       4.30965000      -0.16498530      -0.93578204      -0.63182722
O        1.63422000       1.46511000       4.25586000      -0.57366905       1.03405670       1.15466089
O        4.71282000       1.27268000       8.46496000      -2.61924723       2.46994715      -0.40357652
O        1.45489000       4.34646000       8.44932000      -0.91129878       0.18351735      -0.52297801
O        1.25807000       1.39644000       8.35873000       0.93541508       0.60504061       0.04423259
O        4.66643000       4.34099000       0.17313000      -0.46615389      -0.02432725      -0.61183248
Zn       4.42801000       1.49306000       1.98519000      -0.00333211       0.14496501       0.48940157
Zn       1.43273000       4.46513000       6.29730000       0.08424700       0.41219332      -0.03723751
Zn       1.45757000       1.45161000       2.34253000      -0.81337701       0.18507957      -1.50527968
Zn       4.25285000       4.39699000       6.32784000       0.73010487       0.79719679       0.61492932
Zn       0.04462000       1.44348000       5.47728000      -0.28051296      -0.16097868      -0.19146565
Zn       5.81335000       4.32683000       3.04991000       0.18344694      -0.06117721       0.34486949
Zn       2.83517000       4.38712000       1.23843000       0.69851529       0.97035323      -0.18080095
Zn       3.01255000       1.62754000       7.33592000       0.30194820      -2.44112046       2.00701796
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.63461256 magmom=8.0000135 free_energy=-158.64046679 stress="-0.018454442947267852 -0.0003301407804439734 -0.007413359192614677 -0.0003301407804439734 -0.018051804928696662 0.00031555396791869104 -0.007413359192614677 0.00031555396791869104 -0.03168820298641572" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.17135000       5.84103000       0.00746000      -1.62203172       0.92263630       0.99447637
Cr       5.86216000       2.94650000       8.40137000       0.18454414      -0.16798005      -0.64016564
Cr       3.02121000       3.03728000       4.30078000      -0.87720409       0.48138039      -0.70860807
Cr       2.97798000       0.16163000       4.28463000       0.00685871      -1.65875897      -0.90375608
O        0.29390000       5.88195000       1.87912000      -1.30184652      -0.11625673       0.18869001
O        5.83758000       5.67572000       6.68605000      -1.04122165       1.03437826      -1.79276304
O        0.04887000       2.78069000       1.78678000       0.14451419       0.08168445       1.08617657
O        0.01391000       3.00084000       6.51977000      -0.34125999      -0.44309799       0.11846835
O        2.93600000       3.09566000       6.20196000      -0.56065793      -1.29629802       0.14637570
O        3.02895000       2.93974000       2.40968000      -0.92074596       0.40139780      -0.82447132
O        2.85204000       0.04760000       6.09165000       0.54167909       0.06179698       1.36244744
O        2.95677000       0.15070000       2.35199000       0.21102612      -0.24697232      -0.31999583
O        1.63566000       4.45949000       4.26367000       0.00119659       0.08578318      -0.76866670
O        4.27379000       1.57898000       4.05510000       0.93701502      -0.37890123       1.97980970
O        4.24665000       4.58877000       4.23923000       0.88119591      -0.39545603      -0.08231470
O        1.61306000       1.51529000       4.44870000       1.19903256       0.61041907      -1.88471766
O        4.67890000       1.42249000       8.35354000      -0.35808265      -0.29870459       1.26103524
O        1.34956000       4.35802000       8.39674000       0.47967176      -0.23047813      -0.08001540
O        1.28752000       1.42096000       8.43752000       1.17267622       0.38256817      -0.55285403
O        4.54930000       4.38897000       0.08384000       0.54015924      -0.09531531      -0.12201098
Zn       4.39298000       1.48708000       1.95213000       0.32020149      -0.25449598      -0.08761670
Zn       1.38704000       4.48535000       6.24488000       0.31953638      -0.89806671       0.01964416
Zn       1.49615000       1.49347000       2.36292000      -0.43285855       0.54837042      -0.59499294
Zn       4.21025000       4.40774000       6.39464000       2.14685134       1.25243431       0.79952411
Zn       0.09018000       1.30102000       5.43857000      -1.69963355       0.47198459       0.81129127
Zn       5.84902000       4.28920000       3.00156000       0.09411376       0.61758699       0.66635443
Zn       2.71688000       4.49971000       1.18729000       1.23598136      -0.37506671       0.66438438
Zn       3.06408000       1.53549000       7.44249000      -1.26071126      -0.09657215      -0.73572862
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.85659847 magmom=8.0001747 free_energy=-157.87272632 stress="-0.018835691794660846 -0.021097170056770812 -0.0028798171875059233 -0.021097170056770812 -0.030067672798736678 0.0021142826302811574 -0.0028798171875059233 0.0021142826302811574 -0.03978703381539195" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.15544000       5.84652000       0.00960000      -1.65336748       1.67247926      -0.51669164
Cr       5.86626000       2.92982000       8.37226000       0.86193992      -0.19327003       0.47800702
Cr       3.03564000       3.09691000       4.26973000       0.39663929      -0.42655252      -0.81829738
Cr       2.99803000       0.10482000       4.30770000       0.68472921       0.56889205       0.25106269
O        0.34734000       5.89115000       1.85865000      -0.91711485       0.07937826       0.69447667
O        5.66436000       5.79835000       6.54829000       1.00908456      -1.94141164       1.48894089
O        5.84347000       2.77455000       1.92843000       0.55580463      -0.17831593      -0.65680002
O        5.87922000       2.81139000       6.57004000       0.06625653       1.27277407      -0.66794073
O        2.96969000       3.05541000       6.10307000      -0.28329541       0.14474154       1.02007037
O        2.96356000       2.96468000       2.25479000      -0.12644345      -0.18555298       0.73868450
O        2.85400000       5.87188000       6.25006000      -0.02336133       0.00349810      -0.76314668
O        3.05410000       0.04609000       2.40147000       0.06627239       1.36185515      -0.33947588
O        1.65477000       4.62702000       4.22388000      -0.34811506      -0.76702783      -0.41527974
O        4.26465000       1.51518000       4.37474000       0.36742264      -0.21179876      -0.60938370
O        4.26352000       4.46661000       4.13304000       0.53927129       0.34438539       0.51422811
O        1.79276000       1.67509000       4.32548000      -1.81886752      -1.19735437       0.17532391
O        4.63179000       1.60237000       8.49153000      -0.15953726      -2.10424761       0.03349416
O        1.23113000       4.35324000       8.31028000       2.00680775       0.01558328       0.61240393
O        1.46080000       1.52406000       8.44532000      -1.89910391      -0.42237364       0.90805194
O        4.52434000       4.40789000       8.45899000       0.27798309       0.15627878       1.13197125
Zn       4.36730000       1.46983000       1.92778000      -0.23336753       0.01990330       1.09028392
Zn       1.35597000       4.45895000       6.18388000      -0.25186855      -0.63873978       0.59916135
Zn       1.51054000       1.56906000       2.33613000      -0.24252781      -0.20989950      -1.20464156
Zn       4.27345000       4.48018000       6.51497000      -0.30211274      -0.71773929      -0.33099727
Zn       0.06206000       1.19166000       5.41715000       0.59706941       2.96584042      -1.95242080
Zn       0.01157000       4.28539000       2.98981000       0.08896222       1.22107328       0.70189551
Zn       2.67115000       4.60050000       1.16892000       0.78803756      -1.31614434      -0.58316170
Zn       3.04664000       1.40868000       7.51866000      -0.04719757       0.68374535      -1.57981915
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.23434842 magmom=7.9999219 free_energy=-157.24223657 stress="-0.037194191742883284 -0.015301567100485306 -0.0055156184563394176 -0.015301567100485306 -0.02497716940846276 0.0003175706120002822 -0.0055156184563394176 0.0003175706120002822 -0.0448692855623524" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03684000       0.03355000       0.02947000       0.73061377      -2.24297822       0.25345804
Cr       0.03812000       2.89601000       8.35426000      -0.10750302       1.66621006       2.32316852
Cr       3.07095000       3.13438000       4.19012000      -0.53349385      -1.89893311       0.63896106
Cr       3.06054000       0.04225000       4.34428000      -0.32732982       1.66495238      -0.44984407
O        0.15232000       5.89942000       1.80390000       0.57895445       0.21366963       1.52457633
O        5.75964000       5.72735000       6.64547000       1.56556164       1.18536246      -1.17298839
O        5.84356000       2.76783000       1.93958000      -0.75809033       0.44290066      -0.19522983
O        5.85562000       2.83597000       6.60004000       0.07789706       0.44211144      -1.48639172
O        2.91295000       2.98422000       6.09361000      -0.04911857       0.70860118       0.45762923
O        2.84385000       3.02770000       2.26365000       1.30039582       0.32005613       0.52337917
O        2.85447000       5.76817000       6.25494000      -0.28722100      -0.17461835      -0.20387084
O        3.17851000       0.17106000       2.43784000      -1.76393481      -1.51261270      -0.69030783
O        1.64537000       4.62950000       4.05753000       0.99125583      -0.65887954       1.38981286
O        4.25157000       1.45729000       4.63977000      -0.87371686       0.31993244      -2.01023134
O        4.36744000       4.40982000       4.13475000      -0.21135969       0.64854492       0.88808540
O        1.76257000       1.57802000       4.18325000      -1.01378854      -0.60515191       1.28391895
O        4.67211000       1.40767000       0.12349000      -1.96318927       0.45175978      -2.58679453
O        1.36948000       4.41423000       8.34564000      -0.78799881       0.09891904      -0.43835658
O        1.27672000       1.53681000       0.09075000       1.90668328      -0.45663836      -0.83162215
O        4.66502000       4.44051000       0.11183000      -0.78898127      -0.76142997       0.32957568
Zn       4.32641000       1.45564000       1.98091000       1.52867199       2.20561938       1.10770510
Zn       1.30585000       4.37831000       6.13123000       0.67964686      -0.57559279       0.48618137
Zn       1.50894000       1.65828000       2.22932000      -0.58052608      -1.51292440      -0.33465112
Zn       4.34093000       4.52986000       6.65487000      -1.97598486      -1.96782325      -0.75721175
Zn       0.05396000       1.19984000       5.30081000       1.84437197       0.94184501       0.29689329
Zn       0.07522000       4.34925000       3.01451000      -0.46815052       0.11686801      -0.62555368
Zn       2.67359000       4.66034000       1.13547000       1.55793343      -0.36936111       0.93207261
Zn       2.98492000       1.28327000       7.51376000      -0.27159881       1.30959122      -0.65236379
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.23751289 magmom=7.9995622 free_energy=-156.25298835 stress="-0.040885574430172086 0.011811309760936937 -0.0002670793122585552 0.011811309760936937 -0.03184665085458723 -0.005145077492070717 -0.0002670793122585552 -0.005145077492070717 -0.02636438742247312" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81143000       0.02757000       0.07708000       1.28616687      -1.42491847      -0.64415492
Cr       0.11687000       2.95764000       8.42801000      -0.91417234      -0.03796543       0.03054195
Cr       3.09264000       3.07914000       4.16759000      -0.54754300      -0.48591376       2.56122064
Cr       3.11337000       0.03255000       4.35576000      -2.34214658      -0.83652853      -1.22091455
O        5.85012000       0.07463000       1.92916000       0.52267613       0.92840362       0.11589923
O        0.31265000       5.84762000       6.66320000      -2.07193499       0.14726541      -0.36070071
O        5.75046000       2.84348000       1.87573000       0.71955411      -0.07181711       1.12590444
O        5.80305000       2.97886000       6.50427000      -0.52640036      -0.39648326       0.20865291
O        2.84005000       3.07119000       6.15154000       0.55029216      -0.99403430       0.10741840
O        2.95303000       3.12682000       2.39085000       0.11035208      -1.23549836      -1.59292254
O        2.82425000       5.64351000       6.13429000       1.07410625       0.75437066       1.06341427
O        3.00671000       0.13411000       2.39449000       0.20920912       1.17244259       0.19799290
O        1.79877000       4.44086000       4.12312000      -0.96349716       0.33177490       0.02897464
O        4.10439000       1.50578000       4.50912000       2.69660386       0.60307531      -0.39530043
O        4.41462000       4.48409000       4.32808000       0.51616515      -0.27679996      -0.21470075
O        1.60020000       1.26131000       4.20998000       1.86125219       1.47339914      -1.63783969
O        4.41122000       1.21206000       8.29936000       2.64971700       1.15038612       2.11826359
O        1.36599000       4.47153000       8.39075000      -0.16012462      -0.36657797       0.72106621
O        1.28171000       1.41785000       0.10266000       0.96279739       0.49695231      -0.63791059
O        4.74442000       4.39304000       0.36255000      -2.18080664       0.34618308      -2.30589974
Zn       4.34020000       1.53532000       2.12389000       0.25988236      -0.20166303      -0.63235089
Zn       1.28201000       4.24302000       6.08790000       0.46482487       0.58742819       0.60997596
Zn       1.47933000       1.69990000       2.07535000       0.29067438      -1.03715198       1.21121781
Zn       4.32026000       4.47323000       6.77975000      -0.19583573      -0.84680033      -0.92319095
Zn       0.11713000       1.28190000       5.16023000      -1.88777048       0.49009576       2.34583980
Zn       0.13568000       4.44452000       3.02439000      -0.54097207      -0.35233334       0.33976019
Zn       2.76180000       4.70310000       1.13821000       0.91154054      -0.93368072      -0.20396759
Zn       2.88215000       1.19970000       7.44677000      -2.75461048       1.01638944      -2.01628962
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.23852232 magmom=7.9999563 free_energy=-157.25207362 stress="-0.025900807414902458 0.028311750041234908 0.010468070762152018 0.028311750041234908 -0.020632882287031314 -0.012723839316679662 0.010468070762152018 -0.012723839316679662 -0.032610409284284575" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78831000       5.87292000       0.07337000       1.15950232       2.05967183      -0.59161124
Cr       0.13218000       3.01795000       8.48253000      -2.03278402      -2.65027082       0.11860023
Cr       3.10456000       3.02046000       4.28536000       0.46660358      -0.59466700      -0.32741537
Cr       3.05699000       5.89052000       4.30939000       0.54014263      -0.26190137      -0.90092724
O        5.80511000       0.25399000       2.00764000       0.44720967      -1.24492762      -0.41557873
O        0.30595000       0.05336000       6.64035000      -0.65387480      -1.44591131      -0.26212924
O        5.80824000       2.93342000       1.90774000       0.68157780       0.17305257       0.21705110
O        5.68401000       3.00689000       6.58815000       0.88298054      -0.54223367      -0.18703228
O        2.89331000       2.96952000       6.18431000      -0.26352773      -0.63204648       0.16911900
O        3.06343000       3.02130000       2.32903000      -0.98124847       0.39516054       0.18497045
O        2.98016000       5.69689000       6.13679000       0.00824129      -0.29871195       0.13886281
O        2.87014000       0.21421000       2.37682000       1.11731253      -0.53493894      -0.66854329
O        1.77578000       4.33480000       4.18614000      -1.09829922       1.17771739      -0.48787562
O        4.30330000       1.58470000       4.27046000       0.61640404      -1.22762988       0.44584602
O        4.43333000       4.50425000       4.42041000      -0.25906166      -0.37216034      -1.20707175
O        1.72241000       1.23896000       4.07146000      -1.07047712       2.24412945       1.60797079
O        4.54402000       1.25541000       8.33068000      -0.20639496       0.81331952       0.58635412
O        1.25542000       4.40911000       0.05771000       1.29692551       1.25882885       0.28053418
O        1.36225000       1.43460000       0.03723000      -0.89812350       0.57717586       0.52793711
O        4.56094000       4.38369000       0.19633000      -0.13422893       0.33526862       0.14836130
Zn       4.37163000       1.60841000       2.22152000       0.25221748      -0.64736241      -0.84024359
Zn       1.28490000       4.15474000       6.07838000      -0.19104230       1.36124789       0.87093370
Zn       1.47205000       1.68508000       2.00237000       0.68707605      -0.47796516       1.02705543
Zn       4.28452000       4.38174000       6.83281000      -0.78300026      -0.09114909      -2.41384157
Zn       0.11370000       1.37340000       5.14358000      -0.01930894      -0.05693782       1.37194561
Zn       0.16095000       4.51358000       3.04243000      -0.66604830       0.20829498       0.29487176
Zn       2.88191000       4.69365000       1.15234000       0.14170044      -0.97577174       0.46606097
Zn       2.71558000       1.18816000       7.29882000       0.95952632       1.45071809      -0.15420467
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.21039716 magmom=7.9997373 free_energy=-158.22245399 stress="-0.019181974703047673 0.011773067104537792 -0.0004977271229946037 0.011773067104537792 -0.017473416817192892 -0.0015907482277000156 -0.0004977271229946037 -0.0015907482277000156 -0.06373743075155476" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82476000       0.00157000       0.01439000       1.06830727       0.51858465      -0.08506998
Cr       0.05998000       2.96625000       0.04215000      -1.16153201       1.05084120       0.60796769
Cr       3.14102000       2.96784000       4.36151000      -0.51925126      -0.27514710      -2.07659999
Cr       3.01855000       5.83808000       4.21600000       0.37722847       1.56069568      -0.03329390
O        5.86009000       0.19875000       1.91065000       0.29377371      -0.04904166       0.71990312
O        0.12594000       5.82360000       6.66200000       0.25875770      -0.34793909      -0.86885971
O        0.08620000       3.02845000       1.90613000      -0.90581225      -0.90698214       0.61917975
O        5.73743000       2.91553000       6.70256000       0.42960754       0.25917717      -1.43480107
O        2.92291000       2.79685000       6.18762000      -0.19074757       1.76309177       0.14324614
O        2.98816000       2.98551000       2.34021000       0.07899212       0.12597770       0.34694127
O        3.12983000       5.71482000       6.11237000      -0.99793387      -0.13987204       0.39421773
O        2.95160000       0.20191000       2.33861000      -0.14413480       0.09735987      -0.23353737
O        1.65122000       4.43062000       4.19034000       0.83359709      -0.26066891       0.93891085
O        4.44686000       1.45621000       4.17865000      -1.12470679       0.10070975       0.87658623
O        4.36356000       4.41165000       4.27650000      -0.06285934      -0.57034613      -0.41329938
O        1.77207000       1.58236000       4.20128000      -0.17163493      -0.66945257       0.33935971
O        4.70875000       1.41644000       0.03094000      -1.74069970       0.93428299      -0.00294846
O        1.26372000       4.45811000       0.22540000      -0.15565399      -0.00889417      -1.14706179
O        1.25933000       1.55886000       0.02382000       1.84483892      -1.33735541      -0.52832578
O        4.48445000       4.47769000       0.09819000       1.22374994      -0.27449648       0.35756597
Zn       4.40903000       1.63751000       2.24823000       0.77622277      -0.16634169      -1.40463051
Zn       1.27954000       4.14879000       6.11407000       0.05618228       1.01516986       0.49201334
Zn       1.50429000       1.64781000       2.00773000       0.63138022      -0.51631462       1.24346177
Zn       4.22338000       4.29821000       6.74794000       0.16190466      -0.24893424      -1.53720315
Zn       0.10700000       1.44519000       5.21717000       0.49802105      -0.34282017       1.36582425
Zn       0.14189000       4.57688000       3.06550000      -0.77679719      -0.02737307      -0.21848296
Zn       2.98113000       4.63170000       1.19109000      -0.76446732      -0.90491670       0.46965029
Zn       2.60390000       1.24504000       7.16544000       0.18366728      -0.37899447       1.06928596
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.81916184 magmom=7.9999808 free_energy=-157.82148128 stress="-0.03526921454626184 -0.031189901919207938 0.0014197650436717695 -0.031189901919207938 -0.03809427514896865 -0.0030046523445063623 0.0014197650436717695 -0.0030046523445063623 -0.05200138842894793" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01814000       0.05484000       8.44563000       0.38605540      -0.24658957       0.46650935
Cr       5.83567000       2.95804000       0.11680000       1.67670582       1.55835986      -1.23044145
Cr       3.14499000       2.90278000       4.30355000      -1.48571845       1.22001507       0.17420404
Cr       3.02015000       5.84407000       4.13985000      -0.25481973       0.65227890       2.34120703
O        0.08711000       0.13738000       1.85664000      -0.03931622       1.27671036       0.76969701
O        5.88144000       5.66713000       6.60984000      -0.08742817       1.24248916      -0.73941415
O        0.06140000       2.98037000       1.97331000       0.36973968       0.05258197       0.79403027
O        5.86788000       2.88300000       6.62063000      -0.97708882       0.67006147       0.81482824
O        2.92109000       2.95559000       6.19305000      -0.60928900      -0.63630046       0.08322492
O        2.91715000       2.99048000       2.43524000       0.41299308      -0.81590899      -1.00000464
O        3.06703000       5.74078000       6.04660000      -0.25144085       0.13515879       0.44640048
O        3.02345000       0.16643000       2.36130000      -0.35148913       0.30693327      -1.00100697
O        1.71408000       4.53171000       4.30739000      -0.97969793      -0.61081669      -1.24745017
O        4.32541000       1.35835000       4.28249000       1.01699519       0.61299730      -0.06006356
O        4.24897000       4.34625000       4.06222000       1.44669087       0.57426528       0.54639859
O        1.76142000       1.70423000       4.41247000      -0.42966705      -2.18806675      -1.29484245
O        4.61825000       1.63759000       0.17876000      -0.72256886      -1.46546254      -1.19854383
O        1.27571000       4.53056000       0.15591000       0.52250383      -0.67885724      -0.51606601
O        1.34074000       1.51220000       8.44149000      -0.61276090       0.20326877       1.33484571
O        4.65493000       4.53840000       0.11164000      -1.78559724      -1.03046741      -0.28988322
Zn       4.47848000       1.65433000       2.20372000       0.02630339      -0.53007551       0.11292069
Zn       1.27844000       4.19618000       6.18084000       0.67111085       0.89537518       0.53316889
Zn       1.56335000       1.59370000       2.07351000      -0.31308442      -0.30597151      -0.08994071
Zn       4.18048000       4.21520000       6.58785000       2.09253508       1.52964169       0.91285217
Zn       0.11876000       1.48575000       5.35288000      -0.77427120      -1.22541119       0.28394868
Zn       0.08947000       4.62660000       3.07585000       0.21435723      -0.79843037       0.27110685
Zn       3.02935000       4.52487000       1.24833000      -0.40411427      -0.30069401      -0.84140298
Zn       2.52859000       1.29104000       7.08912000       1.24236181      -0.09708486      -0.37628281
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.17398683 magmom=7.9999985 free_energy=-158.18943168 stress="-0.021139554254067418 -0.007271976927351755 0.00038736187505351974 -0.007271976927351755 -0.0372045690257522 0.0034739820926988777 0.00038736187505351974 0.0034739820926988777 -0.01965299013305887" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11301000       0.08627000       8.40842000      -2.07797074      -0.98050178       0.93629171
Cr       5.80343000       3.02178000       0.13755000       1.10928786      -1.20150895       0.04837411
Cr       3.06678000       2.87053000       4.23291000      -1.31751273       0.88310799       0.96348844
Cr       3.03251000       5.86329000       4.18662000      -0.50017546      -0.20080580       0.00654021
O        0.16381000       0.27561000       1.90561000      -0.97759190      -1.17997860      -0.13901729
O        5.74844000       5.76486000       6.49422000       0.33460160      -0.34262269       0.87596817
O        0.08583000       2.93529000       2.11591000       0.44845287       0.70865665      -1.01956203
O        5.79768000       2.98949000       6.67414000       0.03976376      -0.05380289      -0.30926725
O        2.78865000       3.03317000       6.15524000       0.29266536      -0.50809832      -0.22284859
O        2.93337000       2.87256000       2.39201000       0.50273431       0.26965239      -0.70945863
O        2.92078000       5.76940000       6.03450000       0.37367520      -1.36026243       0.82767435
O        3.02503000       0.20251000       2.29605000       0.59217352      -0.65454838      -0.05535008
O        1.65711000       4.52430000       4.20174000       0.11672673      -1.04434815      -0.05663793
O        4.29634000       1.44935000       4.40388000       0.60692085       0.44275460      -0.66658234
O        4.27132000       4.45632000       3.98350000      -0.46222700      -0.12833485       1.38973414
O        1.70462000       1.38956000       4.36264000       0.08125567       0.44363713      -0.50707322
O        4.44465000       1.65126000       0.08412000       1.18197071      -0.31715198      -0.56414841
O        1.34695000       4.49265000       8.45294000       0.24614973      -0.27572743       0.49540688
O        1.31975000       1.48218000       0.06131000       0.58572062       0.97052150      -1.13048434
O        4.63371000       4.45172000       0.08039000      -1.10535448       1.18738713       0.10668484
Zn       4.55185000       1.63557000       2.15113000      -0.69861697      -1.17120014       0.02393981
Zn       1.31007000       4.30351000       6.27955000       0.20006459       1.08094955      -0.26710052
Zn       1.60596000       1.52193000       2.15164000      -0.85078701       0.18512662      -0.14703381
Zn       4.25250000       4.20787000       6.45878000       0.57226118       1.37049126       0.60438210
Zn       0.09095000       1.46517000       5.51148000      -0.31529437      -0.00993382      -0.85159546
Zn       0.05434000       4.63962000       3.09533000       0.74621171      -0.03506872      -0.36694670
Zn       3.04211000       4.39819000       1.26678000      -0.43041037       0.93766222      -0.92529622
Zn       2.51537000       1.33587000       7.01533000       0.70530477       0.98394789       1.65991806
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.71288673 magmom=7.9997859 free_energy=-157.72375958 stress="-0.012503049969607946 0.02278726955319707 0.007824270624883157 0.02278726955319707 -0.036993556553337525 0.016407737323537907 0.007824270624883157 0.016407737323537907 -0.04750128986528275" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11623000       0.07758000       8.43211000      -1.97245054      -0.38146616       1.34606346
Cr       5.80740000       3.04140000       0.15308000       0.04082362      -0.70469565      -0.88884805
Cr       2.90257000       2.89171000       4.19311000       0.74243472       0.43370539      -0.33872896
Cr       3.00892000       5.86707000       4.24120000       0.28444749      -0.52058513      -1.25857338
O        0.07442000       0.20475000       1.88834000       0.47121413      -0.21204183      -0.14389394
O        5.68410000       5.81971000       6.61345000       0.84059910      -0.60136824      -0.58991661
O        0.19230000       3.02504000       1.97719000      -0.44251799      -0.33951278       0.25721866
O        5.73327000       3.07351000       6.73522000       1.49354590      -0.39013695      -1.69130444
O        2.63564000       2.95993000       5.98055000       0.49256345       0.55706950       0.97134661
O        3.06527000       2.76354000       2.29924000      -0.09170952       0.01849359       0.22381304
O        2.86184000       5.59513000       6.12982000       0.46385772       1.77788268       0.47590547
O        3.13115000       0.06809000       2.29330000      -0.05589704      -0.01099240       0.46866053
O        1.70710000       4.37122000       4.03128000      -0.33820188       0.15419102       0.42208232
O        4.28678000       1.62815000       4.42036000       0.01299968      -1.15080913      -0.45622078
O        4.22492000       4.48411000       4.20717000       1.22691809      -1.06990129       0.03199455
O        1.65496000       1.17621000       4.20066000      -1.14411846       2.01183754       1.27203765
O        4.54356000       1.58849000       8.33519000       0.67080994       0.09661432       1.08081881
O        1.39264000       4.43396000       8.37981000      -0.45162997       0.25483749       1.39685105
O        1.27908000       1.60142000       0.00401000       0.82445684      -0.68280415      -0.36368596
O        4.53785000       4.46169000       0.07708000       0.73043515       0.54478844      -0.19842441
Zn       4.60047000       1.55251000       2.09218000      -0.88729606      -0.25397082       0.13812672
Zn       1.35650000       4.48147000       6.38520000      -0.58120606      -1.09485801      -0.38491613
Zn       1.60681000       1.44225000       2.22966000      -0.44418844      -0.04239385      -1.56764300
Zn       4.38156000       4.29722000       6.33695000      -1.38472868       0.38663004       0.30622508
Zn       0.03338000       1.44568000       5.64683000      -0.40736539       1.41558522      -1.46182204
Zn       0.04220000       4.64589000       3.09866000      -0.49051072      -0.60524677       0.16555017
Zn       3.02320000       4.30719000       1.23992000      -0.63436962       1.12674553      -0.75763884
Zn       2.55523000       1.42573000       7.00908000       1.03108454      -0.71759758       1.54492241
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.91138152 magmom=7.9999719 free_energy=-156.92531128 stress="-0.020227909894114965 0.010629528560650435 0.0023882068058697766 0.010629528560650435 -0.04159743638421216 0.00413693003876842 0.0023882068058697766 0.00413693003876842 -0.07585802210702187" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01043000       0.04353000       0.03457000       0.90460166       0.11006644      -1.04556611
Cr       5.81448000       3.03590000       0.09734000       2.11245335       0.46661569      -2.08700050
Cr       2.78847000       2.91288000       4.15446000       2.01340041      -1.13859240       0.83169106
Cr       2.99364000       5.85956000       4.22476000       0.17910351       0.15733435       1.51495829
O        0.05084000       0.06477000       1.83456000       0.72526467       1.08400830       1.74921474
O        5.79597000       5.76616000       6.69740000      -0.06973313       1.12426358      -1.65276620
O        0.20797000       3.05928000       1.81918000      -0.39730936      -1.16881198       2.03770602
O        0.06009000       3.10895000       6.57674000      -0.45211117       0.91779018       0.81491380
O        2.62488000       2.98539000       5.94607000       0.86530190       0.68593409       1.38251555
O        3.17457000       2.67940000       2.26456000      -1.05358779       0.32593463      -0.44676243
O        2.92478000       5.72905000       6.27568000       0.12198422      -0.02353674      -1.00068858
O        3.22742000       5.80631000       2.41220000      -0.49860845       0.73554772      -1.66045675
O        1.73880000       4.33059000       3.92677000      -1.07631139       1.29556584       0.28644402
O        4.23636000       1.55687000       4.33307000      -0.38821782      -1.04542532       0.09462892
O        4.31986000       4.30422000       4.39528000      -0.07606869       0.59324880      -2.83692973
O        1.42627000       1.33990000       4.25090000       1.08809766       0.05383391      -0.40018180
O        4.80811000       1.53068000       8.29933000      -3.07191655      -0.16299553       0.47292169
O        1.32046000       4.46753000       0.09126000       0.30802054       0.49241200      -0.49075739
O        1.28345000       1.60493000       8.35723000       0.37058004      -0.77123325       1.44934634
O        4.62616000       4.49845000       0.06342000      -1.28682411      -0.50891136      -0.03062801
Zn       4.60288000       1.44400000       2.04314000      -0.61129103       0.09501589       1.00273900
Zn       1.38289000       4.61487000       6.47509000       1.39376853      -1.79064689      -0.29424648
Zn       1.58876000       1.35356000       2.24409000       0.09573452       0.14558183      -0.95554833
Zn       4.45214000       4.41098000       6.22897000      -0.56893115      -0.56353775       1.88467428
Zn       5.83511000       1.49107000       5.69869000      -0.35343519      -0.25964963      -1.87601948
Zn       0.00500000       4.62015000       3.11474000      -0.88736137      -1.42867715       0.84348640
Zn       2.96651000       4.27526000       1.17479000      -0.06779671       0.46165032      -0.16438560
Zn       2.65708000       1.48991000       7.07806000       0.68119289       0.11721445       0.57669728
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.01955516 magmom=7.999632 free_energy=-158.04128685 stress="-0.025554542806620388 -0.016959245820496748 0.005377935595950497 -0.016959245820496748 -0.03288926241083745 0.009806282057813935 0.005377935595950497 0.009806282057813935 -0.014076188234939448" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82734000       0.00423000       0.07403000       0.54706452       1.11455050      -0.72828713
Cr       0.03295000       3.02458000       8.45235000      -0.03033215      -1.04722390       1.89311470
Cr       2.78837000       2.87155000       4.17190000       0.98173024       0.57881607      -0.17505021
Cr       2.98351000       5.85004000       4.24088000      -1.51465035      -1.71491810      -0.15688330
O        0.15130000       0.12362000       1.99990000      -1.19129505      -0.87503750      -0.25681144
O        0.01401000       0.00265000       6.54922000      -0.31719426      -1.34227709       1.00404287
O        0.10571000       2.89128000       1.91895000      -0.26084742      -0.19212019      -0.39903418
O        0.15829000       3.25065000       6.54729000      -1.14722609      -1.23139610      -0.15400580
O        2.82053000       3.14013000       6.08161000       0.56589508       0.15935647       0.19151473
O        3.06166000       2.66891000       2.22615000      -0.38253918       0.09858355       0.36103279
O        3.03803000       5.88598000       6.16258000      -0.61370044      -0.85242340       0.02944066
O        3.18758000       5.79989000       2.36759000      -0.51413184       0.79428853      -1.20936822
O        1.70333000       4.51814000       3.94583000      -0.01710795      -0.66894384       1.14212839
O        4.11046000       1.28074000       4.26297000       2.03190765       2.50659446       0.54640092
O        4.31271000       4.23447000       4.14517000      -1.69338705       0.46757543       1.56603444
O        1.45196000       1.54478000       4.28483000       0.50073427      -0.74353082       0.01180986
O        4.65610000       1.55171000       8.40045000      -1.14855043       0.13146611      -0.31880240
O        1.26750000       4.54560000       0.20181000       0.46567035      -0.85162610      -1.33639552
O        1.31041000       1.44805000       8.47268000       0.27737425       0.67234658      -0.16921401
O        4.58332000       4.44229000       0.04781000      -0.35155925      -0.13141864      -0.23768410
Zn       4.56835000       1.35231000       2.04474000      -0.91479421       1.27819467       0.48421894
Zn       1.47530000       4.65718000       6.54647000       1.70923400      -0.11428896      -0.53327936
Zn       1.58041000       1.28194000       2.20132000       1.00535545       1.28661455      -0.57666496
Zn       4.48582000       4.49400000       6.19940000      -0.24552198      -0.33761694       0.32094762
Zn       5.73679000       1.54694000       5.64975000       0.13458024       1.46530954      -1.86027119
Zn       5.80952000       4.52061000       3.15899000       1.02721245      -0.85753849      -1.09742757
Zn       2.90454000       4.26887000       1.10390000       0.70324411       0.12324224       0.64641841
Zn       2.79406000       1.55926000       7.18748000       0.39283503       0.28342136       1.01207508
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.88630151 magmom=6.0035002 free_energy=-157.90002048 stress="-0.03009462206852345 -0.014909416071788932 -0.0026987348672214504 -0.014909416071788932 -0.024999589333665556 0.004462790429702918 -0.0026987348672214504 0.004462790429702918 -0.01459034148078364" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79609000       0.01066000       0.06129000      -0.69713733       0.08019323      -0.26058913
Cr       0.11708000       2.96304000       8.44871000      -2.60627789      -0.59240965       0.96630636
Cr       2.84135000       2.86884000       4.19580000       0.40851429       0.12484674       0.75020861
Cr       2.92941000       5.79710000       4.22424000      -0.50786652       2.12204070      -1.45421297
O        0.07216000       0.02059000       2.04228000      -0.05861035      -0.11148133      -0.45119194
O        0.02996000       5.90309000       6.60962000      -0.05030979       0.18743429      -0.70452513
O        5.84848000       2.73975000       1.87533000       0.53625871       1.12851831       0.46782663
O        0.05185000       3.17595000       6.57749000       0.60438826       0.00342738      -0.11357209
O        3.07811000       3.24252000       6.16873000      -1.26862286      -1.39484637      -0.15447417
O        2.86330000       2.73386000       2.31852000       0.72056750       0.84390013      -0.28162490
O        3.03310000       5.89381000       6.03364000       0.10851423       1.02351691       1.47356305
O        3.03708000       0.00651000       2.21232000       0.15075815      -0.66258989       0.96684647
O        1.69762000       4.47941000       4.17322000      -2.14084398      -0.82800816      -0.28951068
O        4.23069000       1.38827000       4.27864000      -0.36971539       0.36605845      -0.80272223
O        4.04274000       4.30592000       4.09130000       2.81159653      -0.03070758      -0.01681614
O        1.61337000       1.58776000       4.33119000      -0.80182274      -1.13138054       0.48784280
O        4.42825000       1.55252000       8.44316000       1.94418254      -0.45925929       0.64556033
O        1.25019000       4.50875000       0.04562000       1.22426121      -0.60113909       0.21755813
O        1.30583000       1.40518000       0.05649000       0.35469587       0.96206673      -0.97183175
O        4.54417000       4.40960000       8.49081000       0.34336675      -0.06094381       0.21814426
Zn       4.49253000       1.33256000       2.07532000      -0.69152434       0.81531932       0.26116316
Zn       1.63935000       4.67112000       6.58295000      -0.55575511      -0.76530755      -0.44146812
Zn       1.60583000       1.27668000       2.13264000      -1.48448744       0.44382357      -0.51572966
Zn       4.50704000       4.54943000       6.20182000       0.76428435       0.06687111       0.89341533
Zn       5.65338000       1.64838000       5.51900000       0.71119653      -0.90125688      -0.29662726
Zn       5.76797000       4.37497000       3.15038000       0.49009362      -0.69133907      -0.51748266
Zn       2.88329000       4.27061000       1.07895000       0.63498319       0.23392505       0.41454159
Zn       2.93247000       1.63942000       7.32558000      -0.57468798      -0.17127272      -0.49059787
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.66191797 magmom=8.0001758 free_energy=-158.67557779 stress="-0.007006330522033792 0.011272604178297096 -0.009446978893277332 0.011272604178297096 -0.014617377189230299 -0.0010104706678291332 -0.009446978893277332 -0.0010104706678291332 -0.02855583761867361" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74821000       0.01935000       0.02663000       2.13174410      -1.73839731      -0.46793455
Cr       0.05421000       2.88860000       0.01804000      -0.05037898       1.71124236      -1.11997421
Cr       2.89698000       2.88237000       4.24758000      -1.83077544       1.44279888       0.97767179
Cr       2.85452000       5.84261000       4.15451000      -0.52928264       0.48318952       1.55070074
O        5.83545000       5.78982000       1.88153000       0.74499025       0.95699061       0.44229101
O        0.02879000       0.00655000       6.66417000       0.07765864       0.50786330      -0.74153374
O        5.84083000       2.81001000       1.85138000       0.10076454      -0.78539498       0.70300228
O        0.04998000       3.06861000       6.65333000      -0.23842665       0.21899660      -0.17538654
O        3.09604000       3.09897000       6.17920000       0.09159220       0.68589936      -0.63938226
O        2.80227000       2.91266000       2.40093000       0.19545713      -1.06870858      -0.71763297
O        3.02292000       0.14260000       6.12404000       0.68684067      -0.86368699       0.14974772
O        2.92445000       5.89371000       2.26144000       0.20284622      -0.12766066      -0.36931876
O        1.45121000       4.27093000       4.34020000       0.98125482       0.82042643       0.03390941
O        4.26323000       1.61135000       4.13258000       0.13394817      -1.52727019      -0.31595122
O        4.14160000       4.43675000       4.10795000       0.17946669      -0.36956262       0.90190860
O        1.64459000       1.42387000       4.42331000      -0.48697092       0.37212863      -0.93521990
O        4.60251000       1.44515000       0.05860000      -1.53972972       0.68264908      -0.24270418
O        1.31977000       4.36368000       8.45531000       0.20494310       0.46080776       0.67646219
O        1.31239000       1.49425000       8.44807000       0.56374050      -0.42381040       0.52247196
O        4.62110000       4.43139000       0.00104000      -1.42494413      -0.80415594       0.13852611
Zn       4.39765000       1.35814000       2.11894000       0.25094928       0.28949276       0.28647860
Zn       1.75990000       4.64574000       6.57727000      -0.91586936      -0.43423965      -0.85250057
Zn       1.56579000       1.30847000       2.05275000      -1.40159743       0.68849943      -0.16652866
Zn       4.54891000       4.58879000       6.24233000      -0.22718308      -0.44958189       0.10250603
Zn       5.63137000       1.70259000       5.39375000       1.46009054      -1.00375539       0.46264997
Zn       5.76826000       4.21961000       3.11062000       0.80206163       0.68352481       0.16177339
Zn       2.90207000       4.28755000       1.08707000       0.37787964       0.58136434      -0.11365600
Zn       3.02388000       1.69510000       7.41851000      -0.54106976      -0.98964928      -0.25237624
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.23504367 magmom=8.0001724 free_energy=-158.24066677 stress="0.0018411577922832715 0.014113250809208163 -0.00917760529588674 0.014113250809208163 -0.008780886936781846 -0.008742134686128607 -0.00917760529588674 -0.008742134686128607 -0.05059234317719986" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80743000       5.83582000       8.45063000       0.97775651       0.20314479       0.25153631
Cr       5.86697000       2.90690000       0.02214000       0.93871671      -0.19401732      -0.34150232
Cr       2.85209000       2.95708000       4.32944000       0.17871714       0.11073204      -2.38490883
Cr       2.75201000       5.90921000       4.17878000       1.98133949      -0.85936264       1.37896474
O        5.85891000       5.84729000       1.77305000       0.34682435      -0.20123878       1.72453174
O        0.05867000       0.11048000       6.62876000       0.37855303      -0.51246916      -0.60610015
O        0.01280000       2.74287000       1.88132000      -0.33570259      -0.06221146       0.23253761
O        0.01540000       3.00821000       6.71541000      -0.42399254       0.50853028      -1.50565738
O        3.08525000       3.05115000       6.08598000       0.36458972      -0.13926279       2.05218669
O        2.79368000       2.90691000       2.40054000      -0.08724523      -0.53759451       0.08884531
O        3.14315000       0.13278000       6.17276000      -0.47473406      -0.60829475      -0.40016040
O        2.86077000       5.81795000       2.35607000      -0.19240416       0.44591941      -0.40831817
O        1.44776000       4.25652000       4.46266000       0.31456165       1.16545777      -0.80628052
O        4.20456000       1.57053000       4.01148000       0.26773649      -0.46080846       2.50259910
O        4.25920000       4.52415000       4.28472000      -0.76179535      -0.57896288      -0.53009583
O        1.61287000       1.35540000       4.34615000      -1.43154877       1.42404965       0.10068277
O        4.59101000       1.43682000       0.12468000      -0.72593310       0.08080766      -0.36714115
O        1.36428000       4.28910000       0.01131000      -0.57976830       0.99162859      -0.82535477
O        1.37721000       1.51264000       8.44717000      -0.39861418      -0.56384638       0.23142478
O        4.53788000       4.38301000       0.03716000       0.27058704       0.04921106      -0.58956239
Zn       4.31799000       1.39784000       2.15896000       0.46670735      -0.33486966      -1.50362522
Zn       1.82059000       4.59807000       6.52939000      -1.25854291       0.25334977       0.43854619
Zn       1.45003000       1.37736000       1.96742000       0.49875664      -0.19738773       0.40268095
Zn       4.58320000       4.60502000       6.28720000       0.24592911      -0.33181160      -0.25076105
Zn       5.69080000       1.69498000       5.30304000       0.28551254      -0.89352674       0.41287899
Zn       5.80783000       4.11306000       3.08385000      -0.00464941       2.03997857       0.85325137
Zn       2.94319000       4.33000000       1.09699000      -0.21000161      -0.03015825       0.59042349
Zn       3.07286000       1.69917000       7.48080000      -0.63135554      -0.76698647      -0.74162188
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.33152911 magmom=8.0002711 free_energy=-157.34868347 stress="-0.0258055849793611 0.002581602125697427 -0.0033079895756771244 0.002581602125697427 -0.025379005180899968 -0.0014344097149866489 -0.0033079895756771244 -0.0014344097149866489 -0.035024171893096694" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08957000       5.72423000       8.38599000      -1.75236517       3.69381455       2.06800404
Cr       5.84535000       2.92847000       8.46092000      -0.32620146      -2.35605288      -0.19059211
Cr       2.79087000       3.05756000       4.31480000       1.69196745      -2.23201353       0.37413578
Cr       2.74406000       0.03768000       4.32276000       1.78740790       1.16101798      -0.89451603
O        0.06741000       5.86420000       1.86971000      -1.08102325      -0.85356066      -0.36460981
O        0.16771000       0.11702000       6.57520000      -0.33024928      -0.68643985      -0.07985142
O        5.81767000       2.68130000       1.91331000      -0.86831586       1.50748437       0.26979014
O        5.77007000       3.02309000       6.58213000       0.91724263       0.18067373      -0.38707239
O        3.08908000       3.01086000       6.21867000      -0.91345872       0.70103056      -0.38452969
O        2.78744000       2.79261000       2.42668000       0.11231339       1.21229368      -1.15305365
O        3.16675000       5.89640000       6.14380000      -0.78762923       0.92849219       1.34777004
O        2.73266000       5.85326000       2.44434000       0.51403382       0.49113693      -0.57611252
O        1.57614000       4.51933000       4.41773000      -2.07236259      -0.70035247      -0.54892057
O        4.12741000       1.37607000       4.34121000      -0.59248740       1.11211826      -1.46371203
O        4.19076000       4.46392000       4.36750000       0.33868751      -0.43778206      -1.57470378
O        1.44065000       1.58324000       4.21129000       1.52482833      -0.41060605      -0.15861307
O        4.48831000       1.46264000       0.14522000       1.56450487      -0.81247541       0.12610508
O        1.26903000       4.39643000       8.43986000       2.14068413      -1.28261311       0.53091527
O        1.34907000       1.42580000       8.46698000       0.04126419       0.00021105      -1.02715875
O        4.52448000       4.32580000       8.45757000      -0.12407722       1.02105616       0.15544586
Zn       4.23565000       1.43457000       2.14782000       0.41622608      -0.88941351       0.32758499
Zn       1.82105000       4.54168000       6.48220000      -1.21379240      -0.52781531       0.55057129
Zn       1.33834000       1.45064000       1.89341000       1.85623859      -1.13716977       2.09157338
Zn       4.64064000       4.59993000       6.33159000      -0.30043144      -0.42990823      -0.63022532
Zn       5.79423000       1.62827000       5.21421000      -0.75441449      -0.30591920       1.29404726
Zn       5.86388000       4.10283000       3.10394000      -0.35691144       2.05450964       0.73284410
Zn       2.98786000       4.38776000       1.14839000      -0.19274426      -0.15526019       0.63969018
Zn       3.07906000       1.64668000       7.50572000      -1.23893468      -0.84645686      -1.07480628
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.58793751 magmom=8.0001976 free_energy=-156.59922161 stress="-0.030155262967122686 -0.034804485433170544 0.004290184228607613 -0.034804485433170544 -0.03867379630034856 -0.006483263452448451 0.004290184228607613 -0.006483263452448451 -0.013201539777455229" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.18782000       5.79365000       8.45532000      -2.09756632      -0.99223951       1.55619921
Cr       5.80110000       2.83593000       8.34551000       0.89511277       1.85327836       0.92915476
Cr       2.80519000       3.08263000       4.28961000       0.31597141      -0.26906264       0.42260936
Cr       2.83603000       0.14162000       4.45571000      -1.80850957      -1.85014382      -2.13732126
O        5.85543000       5.69871000       1.85762000       0.05066883       1.52948486      -0.43103739
O        0.26229000       5.84828000       6.53002000      -0.42897652       0.34343825      -0.79905386
O        5.52656000       2.90759000       1.88510000       1.27887127      -1.60741121      -0.24797620
O        5.81849000       3.00862000       6.48584000       0.42812903      -0.84228814      -0.30738732
O        2.90994000       3.04023000       6.23944000       0.64291313      -0.71963809      -0.82111743
O        2.81372000       2.90908000       2.35871000      -0.39370258      -0.30342108      -0.44630809
O        2.99177000       5.88316000       6.30993000       1.07251012      -0.13832553      -0.20438909
O        2.71401000       0.10115000       2.49194000       0.91136123       0.31928368      -1.10346357
O        1.47919000       4.67367000       4.21632000       1.38100581      -0.79621692       1.65349577
O        3.98674000       1.43740000       4.53853000       2.80952042       2.07419326      -1.12700153
O        4.10062000       4.28328000       4.12708000       1.17543522       2.18595114       0.93733837
O        1.53687000       1.79288000       4.07822000      -1.30370722      -2.04137020       0.98943966
O        4.70721000       1.37162000       0.12368000      -2.13339055      -0.71481443      -1.23009103
O        1.44013000       4.29854000       8.45001000      -0.43253872      -0.26619432       0.55459128
O        1.24541000       1.36826000       8.30410000       1.79752778       1.06089878       1.08019556
O        4.61975000       4.40943000       8.40106000      -0.36817766       0.25415620       0.08810112
Zn       4.15276000       1.42884000       2.14063000       0.83883238      -0.15180251      -0.33294423
Zn       1.73991000       4.44156000       6.45364000      -1.98231979       0.17847796       0.63770614
Zn       1.28630000       1.48448000       1.90640000       0.02754469       0.21688648       1.13881026
Zn       4.69876000       4.57491000       6.35434000      -1.89348852      -0.01724798      -0.69548285
Zn       0.01161000       1.51262000       5.17335000      -0.47840223      -0.18941792       1.17890192
Zn       0.03610000       4.22199000       3.16944000      -0.84683556       0.41285173      -0.68910188
Zn       3.02991000       4.45832000       1.26443000       0.15273384       0.32611179      -0.52506516
Zn       3.02190000       1.52672000       7.46859000       0.38947730       0.14458185      -0.06880250
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.00336166 magmom=7.9998242 free_energy=-157.01869799 stress="-0.018954367162614387 -0.0013946188272827907 0.011072766141813871 -0.0013946188272827907 -0.0204611101388005 -0.0028626340569804926 0.011072766141813871 -0.0028626340569804926 -0.027069817289147653" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.17152000       5.81999000       0.09575000      -0.09381777      -1.21776839      -3.51178667
Cr       5.79485000       2.82000000       8.27847000       0.91558132       0.92149504       1.69556987
Cr       2.85138000       3.08965000       4.27797000       1.02548778       0.27692428      -1.46326306
Cr       2.86793000       0.18232000       4.46063000       0.81554691      -0.20447929      -1.86555129
O        5.76925000       5.79425000       1.77840000       0.17609674       0.60205268       3.07916408
O        0.24170000       5.76612000       6.41474000       0.01637237       0.45285981       0.75570281
O        5.49281000       2.84853000       1.77263000       0.97014485      -0.61105891       0.75417581
O        0.08128000       2.87701000       6.46787000      -0.66647080       0.94101597      -0.27282851
O        2.84721000       2.97802000       6.07333000       0.35934422      -0.04845466       1.52006245
O        2.75129000       2.96798000       2.30575000      -0.13797448      -0.72641616       0.72784034
O        2.99660000       5.81050000       6.36006000       0.53209207      -0.89892205      -1.16437673
O        2.82919000       0.24403000       2.37705000      -1.33554198      -1.50525877      -0.01654738
O        1.61152000       4.59862000       4.28678000      -0.73311287      -0.21721279      -0.06830996
O        4.20930000       1.77521000       4.44762000      -0.04406932      -2.12377910      -1.15944474
O        4.14639000       4.45366000       4.06039000       0.23145698       0.73457551       1.15632620
O        1.55830000       1.64718000       4.10375000       0.20492361      -0.20270478       0.12085530
O        4.67272000       1.24367000       8.35111000      -0.49148195       1.22540702       0.37894615
O        1.51082000       4.16189000       0.07939000      -1.54774945       1.15983862      -0.37951690
O        1.31029000       1.48246000       8.35042000      -0.05379667      -1.25618546       0.99751955
O        4.68258000       4.48443000       8.38266000      -0.40774852      -0.51457496      -0.09368912
Zn       4.12846000       1.42869000       2.12357000       2.36641064       2.27631774      -0.47423504
Zn       1.57448000       4.34948000       6.45604000       0.04221432       0.39458069       0.45435047
Zn       1.24574000       1.52648000       1.98269000       0.39752672       0.81383554       0.75055506
Zn       4.66111000       4.54652000       6.33381000      -1.60162902      -0.44955047      -0.67536268
Zn       0.07325000       1.38622000       5.20175000      -0.77182067      -0.02944242       0.86063984
Zn       0.04289000       4.36896000       3.19776000      -0.41253111      -0.57929414      -0.70850517
Zn       3.07997000       4.54630000       1.35416000       0.10044491      -0.07498271      -1.16534222
Zn       2.98411000       1.42571000       7.42560000       0.14410116       0.86118215      -0.23294849
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.5618763 magmom=8.000006 free_energy=-157.57765511 stress="-0.03071124700061533 0.024004363271008484 0.006084572732769214 0.024004363271008484 -0.0298435519650294 -0.0008197921895428522 0.006084572732769214 -0.0008197921895428522 -0.03512166445912978" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.12020000       5.76865000       0.07339000      -1.12900255       1.84336739      -0.44167690
Cr       5.84685000       2.85551000       8.31347000      -0.06936720      -0.89880577       1.42455015
Cr       2.94507000       3.09310000       4.21026000       0.51666632      -0.35355630       1.37065003
Cr       2.92237000       0.19178000       4.36989000       0.62052245      -1.14873064      -1.63347238
O        5.77741000       0.08373000       2.00351000      -0.13096018      -0.53737908      -0.80013765
O        0.19266000       5.78183000       6.47891000      -0.15388718      -0.50568195       0.98385845
O        5.65019000       2.73248000       1.78363000      -0.55870825       2.16002697       0.62409688
O        0.06687000       2.90115000       6.48628000      -0.45784036       0.05710214      -0.94789660
O        2.92478000       2.90604000       6.09786000       0.22733012       0.83689780       0.53629202
O        2.68090000       2.92456000       2.42964000       0.76449857       1.11061840      -1.86474213
O        3.07130000       5.68789000       6.09568000      -1.12418284       1.61375592       2.29626709
O        2.75521000       0.17511000       2.34102000       0.56755907       1.03128494       0.32244949
O        1.72869000       4.51767000       4.35087000      -2.02311963       0.03077786      -0.79214390
O        4.31594000       1.71962000       4.15924000      -0.12600896      -0.85472278       0.68766215
O        4.22044000       4.73095000       4.20634000       1.05069553      -2.03921970      -0.87936356
O        1.64972000       1.42321000       4.18867000      -0.53852832       1.71314501       0.37264456
O        4.65190000       1.31920000       8.19101000       0.47281196       0.34652036       1.34047666
O        1.25809000       4.29539000       0.11989000       1.40104649      -0.23015812       0.02565019
O        1.32976000       1.45292000       0.05511000       0.81330729      -0.37463720      -0.88185974
O        4.67737000       4.39376000       8.39608000      -1.91819077      -0.28883606       0.60809982
Zn       4.20147000       1.51056000       2.08943000       0.14166084      -0.50690691      -0.22294782
Zn       1.43783000       4.29447000       6.48475000       1.94476075       0.08105422      -0.76466736
Zn       1.23333000       1.58900000       2.08130000       1.17812676      -0.88445135       0.55048264
Zn       4.55941000       4.49693000       6.28722000      -0.11317245      -1.13412737       0.16885640
Zn       0.08307000       1.28402000       5.27231000      -1.02858172       1.02584027       0.04054798
Zn       0.01790000       4.45977000       3.17152000       0.26075012      -0.38216020      -0.19845202
Zn       3.12685000       4.60148000       1.36568000       0.11392943      -1.83384648      -1.53464650
Zn       2.95309000       1.38809000       7.37425000      -0.70211529       0.12282862      -0.39057794
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.88055668 magmom=7.9998668 free_energy=-158.89588755 stress="-0.001647620802681482 0.00197003182359756 0.007631670579423799 0.00197003182359756 -0.012495859513917582 0.00017046667418204285 0.007631670579423799 0.00017046667418204285 -0.026542996139068367" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01065000       5.80636000       0.03801000      -0.07702253       0.26194474       1.57471460
Cr       0.01424000       2.84379000       8.41485000      -0.14131030       1.24910061       0.46604422
Cr       3.04063000       3.08743000       4.21372000      -1.31224176      -0.69534873       0.56216579
Cr       3.00179000       0.13950000       4.22095000      -0.92105549      -1.15926502       1.10657241
O        5.77130000       0.15106000       1.97087000      -0.26814509       0.01736267      -0.69004959
O        0.10679000       5.73847000       6.70926000      -0.61057567       0.15053914      -2.11282292
O        5.72148000       3.00354000       1.87663000       0.28260409      -1.00995066       0.02798322
O        5.82630000       2.93356000       6.46087000       0.44607916      -0.22253320       0.48801544
O        3.02275000       3.00028000       6.16292000      -0.43906145       0.35604490       0.06046583
O        2.78343000       3.04310000       2.34623000       0.46938551      -1.17043158      -0.12411220
O        2.96260000       5.87668000       6.11782000       0.21881210      -1.26607091      -0.67975450
O        2.76909000       0.21835000       2.38313000       0.43319747      -0.30609876      -0.94733988
O        1.59307000       4.46314000       4.25467000       0.95330776       0.50255942       0.59874675
O        4.32596000       1.48802000       4.07550000       0.43731760       0.52562948       1.35952282
O        4.34768000       4.59050000       4.22333000      -0.93850537      -0.31662598       0.03551683
O        1.68509000       1.51256000       4.32025000      -0.19222314       0.58244184      -0.44149615
O        4.72457000       1.41591000       8.32297000      -1.77542852      -0.68263193       0.54750677
O        1.20723000       4.42949000       0.14526000       1.01216085      -0.77861117      -0.21407726
O        1.38427000       1.34378000       0.06106000      -0.09125155       0.71098525      -0.11470679
O        4.47079000       4.30621000       0.01541000       1.00486186       0.65787010      -1.16051425
Zn       4.27989000       1.56887000       2.04251000      -0.01113673       0.26138980      -0.36971250
Zn       1.41871000       4.25223000       6.47319000       1.47240832       0.26685103      -1.13029203
Zn       1.27057000       1.61028000       2.19165000       0.43663213       0.12154449       0.19422363
Zn       4.46049000       4.40820000       6.25323000      -0.26295959       0.16888600       0.98376817
Zn       0.04250000       1.24827000       5.34221000      -0.13548945       0.64110025       0.10581524
Zn       0.01427000       4.50557000       3.12852000       0.80741589      -0.19769224      -0.40995382
Zn       3.16372000       4.57267000       1.30993000      -0.98779505       0.23532130      -0.45395994
Zn       2.90374000       1.36883000       7.31244000       0.19001897       1.09568917       0.73773012
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.91631153 magmom=8.0000809 free_energy=-158.91989488 stress="-0.004182599554257583 -0.014507336231378868 0.005084235279836135 -0.014507336231378868 -0.015664427032687857 0.0020712352164663416 0.005084235279836135 0.0020712352164663416 -0.03988309419225798" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78734000       5.86063000       0.05864000       1.39328772      -0.58109925      -2.26584127
Cr       0.04873000       2.89081000       0.03614000      -0.00757332       0.94638399      -1.54566306
Cr       3.03483000       3.04869000       4.25327000      -0.94086279      -1.75304113      -0.65971023
Cr       3.01208000       0.03599000       4.14970000      -0.52786617       0.67896790       1.44089226
O        5.73831000       0.14951000       1.81449000       0.47503122      -0.28199933       2.83633576
O        5.81270000       5.72806000       6.66131000       0.51419763      -0.32085953      -0.52264430
O        5.81789000       3.07085000       1.88750000       0.35110298      -1.51703626       0.46041049
O        5.80208000       2.90330000       6.60801000       0.54624225      -0.08651485       0.03322506
O        2.99762000       3.09283000       6.14331000      -0.71892407      -1.90832685       0.61474158
O        2.98450000       2.95546000       2.34548000      -0.54639126       0.05061770       0.16960790
O        2.88367000       5.85767000       6.01516000       0.29132334      -0.48609765       0.75734158
O        2.88859000       0.20439000       2.31250000      -0.48420056      -0.22568563      -0.20683904
O        1.67461000       4.46571000       4.23775000      -0.42391702       0.44388969      -0.40402766
O        4.33692000       1.37969000       4.27130000      -0.20153377       0.66575950      -0.62613216
O        4.29253000       4.36067000       4.18136000       0.96280232       1.61537089      -0.39853026
O        1.71472000       1.68928000       4.35638000      -0.74166498      -1.46915988      -0.71641086
O        4.53646000       1.45437000       0.05054000      -0.50785403       0.09226093      -1.40733631
O        1.32282000       4.38849000       0.10993000      -0.06459297       0.05467982      -0.50907001
O        1.32042000       1.39018000       0.00646000      -0.40378927       0.39604991       0.25639413
O        4.53307000       4.36217000       8.41679000       0.25548466       0.24522883       0.47231756
Zn       4.34872000       1.63125000       1.98198000      -0.41731604      -0.14920077       0.98709502
Zn       1.47426000       4.23073000       6.41304000      -0.89736241       1.18756496       0.28720747
Zn       1.33143000       1.63125000       2.30379000       0.41510724      -0.06885935      -0.45362637
Zn       4.37169000       4.33845000       6.27444000       1.39200421       1.31046753       1.05372045
Zn       5.87584000       1.25750000       5.41774000       0.53299653       0.92362642       0.29101647
Zn       0.05316000       4.54178000       3.07127000       0.46934947       0.28626362       0.43743509
Zn       3.14346000       4.54720000       1.23153000      -1.12126143      -0.33014392      -0.58367244
Zn       2.87152000       1.40453000       7.28439000       0.40618050       0.28089271       0.20176314
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.9722864 magmom=7.999876 free_energy=-157.98462218 stress="-0.01699741681188811 -0.00823128317988748 -0.005959147041624339 -0.00823128317988748 -0.03781084400654363 0.01480505927502297 -0.005959147041624339 0.01480505927502297 -0.05497262595557156" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77521000       5.89827000       8.48959000       1.42624204       1.89912007       0.22038574
Cr       0.08934000       2.99612000       0.07277000      -1.22768548      -0.63978301      -0.09941610
Cr       2.96429000       2.92117000       4.25535000       1.02934701       0.44864962       0.59985289
Cr       2.99696000       5.86120000       4.15684000       0.71226456       1.28527693      -0.29373078
O        5.80303000       0.12630000       1.98357000       0.02848011       1.45413448      -1.66833062
O        5.72640000       5.66893000       6.51075000       1.28008289      -0.04039911       0.57398510
O        0.09053000       2.85536000       1.93614000      -0.78355113       1.92834919       0.48987523
O        0.03054000       2.87294000       6.77771000      -0.38309077       0.56765463      -2.87135404
O        2.86837000       2.88338000       6.17301000       0.71738553       2.04800842      -1.13146528
O        3.04556000       2.87951000       2.42328000      -0.88537625       1.21996946      -1.45960675
O        2.85307000       5.70482000       5.99460000       0.11514449       0.61964914       1.83546343
O        2.95256000       0.14101000       2.27309000      -0.35028676       0.17952728       0.31109284
O        1.73396000       4.47315000       4.15531000      -0.90332324      -1.12276931      -0.08598869
O        4.24982000       1.43672000       4.38394000      -0.37653553       0.06247369      -0.58500715
O        4.31298000       4.43518000       4.10408000       0.10328737      -0.38655800       0.92563982
O        1.61902000       1.54875000       4.27307000      -0.51843858      -0.98985688       1.24318479
O        4.29382000       1.46876000       0.00148000       1.80104111      -0.34315672       0.18165889
O        1.38851000       4.36389000       8.48008000       0.42121620       0.96854385       0.40710019
O        1.12230000       1.51724000       8.46616000       1.52124587      -1.41182989      -0.19708186
O        4.68772000       4.45031000       8.38563000      -2.29488352      -1.58001457       1.60705366
Zn       4.40753000       1.67800000       1.96879000      -0.00134487      -1.81031747       0.42659578
Zn       1.49295000       4.27067000       6.35524000      -1.17140756       0.78847837       0.29912727
Zn       1.42096000       1.64203000       2.39612000       0.37396703      -1.79477507      -1.49476607
Zn       4.33769000       4.32088000       6.34664000       0.05844173      -0.36578434      -0.50039364
Zn       5.85439000       1.32443000       5.50684000       0.38774151       0.82692073      -0.57903033
Zn       0.12063000       4.58519000       3.03689000      -0.29323518      -1.47821689       1.03701198
Zn       3.05411000       4.50682000       1.12276000      -0.26200755      -0.33841436      -0.04041116
Zn       2.85557000       1.46283000       7.27834000      -0.52472103      -1.99488025       0.84855487
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.74542773 magmom=8.0000303 free_energy=-157.76107002 stress="-0.03541454978394852 0.016498160163391645 -0.003050086255509041 0.016498160163391645 -0.03431714755177634 -0.0032585005499538495 -0.003050086255509041 -0.0032585005499538495 -0.03221749285932409" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.83440000       0.10859000       8.41924000      -0.46403058      -2.41778983       0.36469543
Cr       0.11027000       3.09526000       0.06925000      -1.46402428      -1.58725257       0.05182375
Cr       2.92086000       2.79338000       4.26214000      -1.13408519       2.39911388      -1.47366232
Cr       3.02160000       5.80438000       4.16094000      -1.56950133      -0.85512052       1.48493949
O        0.03139000       0.29546000       1.87463000       0.02144734      -1.11057832       0.58622512
O        5.87226000       5.61628000       6.53212000      -1.20474150       1.36608235       0.14115180
O        0.11658000       2.97638000       2.01576000      -0.26742229      -0.62943426      -0.58917796
O        0.04819000       2.98399000       6.57386000      -0.76189346       1.09543527       0.38121528
O        2.86340000       2.96265000       6.04414000       0.04482126       0.00784897       2.08663369
O        2.92306000       3.02557000       2.29203000       0.65045130      -2.04186238       0.58814644
O        2.86357000       5.71786000       6.26615000       0.64803496      -0.04980838      -1.10631110
O        2.95535000       0.09465000       2.37561000       0.25305258       0.47241156      -1.25664591
O        1.69027000       4.29976000       4.08107000       0.72459530       0.25346270       1.44348584
O        4.07463000       1.48591000       4.36996000       2.67962460      -1.21440173      -0.22764843
O        4.29204000       4.52995000       4.17886000       0.59931538      -1.13079957       0.30032751
O        1.47877000       1.18887000       4.39378000       1.23951273       1.08702392      -0.54823462
O        4.45423000       1.38028000       8.39667000      -0.29612043       1.15994872       0.26847900
O        1.40033000       4.47763000       8.42280000      -0.77975340       0.53882373       0.11706130
O        1.10712000       1.42990000       8.37629000       2.48178210       1.21726878      -0.39716052
O        4.54528000       4.37481000       0.16174000       1.92398626       1.06650058      -1.48686564
Zn       4.46936000       1.63955000       1.99370000      -0.85064748       0.06895824       0.10358631
Zn       1.44385000       4.36852000       6.29328000       0.02770989       0.04393882      -0.26449513
Zn       1.54253000       1.56655000       2.42027000      -1.23880167      -0.13373680      -1.20925652
Zn       4.31568000       4.28914000       6.41783000       0.59913643       0.43906802       0.26079004
Zn       5.84970000       1.44586000       5.58514000      -0.33053179      -1.17512549      -0.77275299
Zn       0.17929000       4.57610000       3.03678000      -1.26779822       0.80553146      -0.29458142
Zn       2.92643000       4.44011000       1.00380000      -0.48752819       0.68395225       1.25343514
Zn       2.81229000       1.43420000       7.30267000       0.22340966      -0.35945940       0.19479641
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.25590059 magmom=7.9998026 free_energy=-157.26811938 stress="-0.04742011194250476 0.02482650657462396 0.0010073450261645462 0.02482650657462396 -0.03835908326343742 -0.0031009817990723236 0.0010073450261645462 -0.0031009817990723236 -0.03371997046307169" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00689000       0.13199000       8.37118000       0.01455582       0.58535209       2.50702998
Cr       0.07207000       3.13338000       0.06913000      -0.17269162      -2.80944301      -1.13505070
Cr       2.85280000       2.76614000       4.22088000       2.52639346      -0.41801684       1.47715953
Cr       2.99858000       5.71451000       4.22282000       1.21433264       0.50150533       0.18638670
O        0.16845000       0.27346000       1.78653000      -0.18633367      -0.53719084       1.43636649
O        5.83794000       5.84112000       6.64834000      -0.37835512      -0.48085059      -2.22677435
O        0.07006000       3.05259000       1.86188000       0.43618570      -0.99362000       1.24312822
O        5.80515000       3.24645000       6.46284000       1.24772112      -1.80295508       0.81569263
O        2.88030000       3.05037000       6.13540000      -0.40797657      -1.64658170       0.77148828
O        2.92313000       2.84414000       2.23802000       0.37253116       0.30907332      -0.19856500
O        3.01075000       5.71631000       6.33100000      -0.33497405      -0.57774906      -0.81066759
O        3.01452000       0.06084000       2.35936000       0.34851287      -1.02388801      -0.67719644
O        1.73056000       4.23495000       4.24048000      -2.22083847       1.29703713      -0.98856174
O        4.22314000       1.31448000       4.31440000       0.47868148       0.74894580      -0.22046873
O        4.30853000       4.43022000       4.31625000       0.32296510      -0.53160885      -1.06117551
O        1.57184000       1.05103000       4.47058000      -0.03714658       1.79232645      -0.57399751
O        4.68402000       1.48796000       8.36872000      -1.46070184       1.23193095       0.37166329
O        1.21495000       4.60437000       8.43532000       1.83997447      -0.35475690       0.06855250
O        1.33592000       1.58467000       8.29833000      -2.41684573       1.02455366       1.68199815
O        4.67439000       4.39496000       0.21272000      -1.84258356       1.53574229      -1.07800727
Zn       4.49446000       1.59093000       2.03612000      -0.25297579      -0.46297189       0.56987054
Zn       1.39206000       4.48304000       6.20921000       0.61177745       0.08737716       0.23799555
Zn       1.61399000       1.46488000       2.37385000      -1.61669273      -0.36168907      -1.20939907
Zn       4.31384000       4.28444000       6.49464000      -0.81634295       1.40216226      -0.30722937
Zn       5.83011000       1.52775000       5.62487000      -0.50078894       0.13306005      -1.39020352
Zn       0.17868000       4.59616000       3.03387000      -0.69099560       0.40297871       0.39783219
Zn       2.78233000       4.39521000       0.94821000       1.23203039       0.22630654       1.45455508
Zn       2.78408000       1.37668000       7.32411000       2.69058157       0.72297010      -1.34242232
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.54391953 magmom=8.000099 free_energy=-157.55815716 stress="-0.021095296243384055 -0.0020573991701077756 -0.011996853237318193 -0.0020573991701077756 -0.02983457774844595 0.008654613074478837 -0.011996853237318193 0.008654613074478837 -0.030140613471121253" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05843000       0.16792000       8.41703000      -1.19620296       0.75932156       0.96186947
Cr       0.00744000       3.06575000       0.02709000      -0.85179705       3.00495032       0.58300724
Cr       2.91178000       2.73938000       4.26242000       1.40863621       0.64402485       0.68436230
Cr       3.04851000       5.66025000       4.28249000       0.85095973       1.17089746      -2.27348050
O        0.22296000       0.14284000       1.92263000      -1.12331869       1.28268207      -1.10612091
O        5.73376000       0.10670000       6.59345000       0.95584445      -1.52056283       0.01933697
O        0.10212000       2.93652000       1.85768000       0.02716194       0.68056055       0.98698949
O        0.00370000       3.21255000       6.56157000      -0.17016674       0.45867733       0.17504388
O        2.82092000       2.84077000       6.23321000       0.54108589       1.91707023      -1.46289655
O        2.99621000       2.69618000       2.27728000      -0.59117417       1.03907283      -0.05759372
O        3.05134000       5.66565000       6.19073000      -1.19548712       0.88840279       0.82216531
O        3.12351000       5.76231000       2.28282000      -0.48273002       0.67210005       0.76208797
O        1.56226000       4.33892000       4.22019000       1.24356368      -0.70475952       0.14223051
O        4.37144000       1.25832000       4.22201000      -0.40682088       0.68562027       0.12992222
O        4.30520000       4.20383000       4.25929000      -0.45598133       0.10080055      -0.13022912
O        1.74297000       1.29145000       4.40105000      -0.79448879      -0.48869373      -0.35687166
O        4.63784000       1.80589000       8.39246000      -1.50741752      -2.12497887       0.01568829
O        1.23326000       4.59024000       8.43694000       0.21577015      -0.49316130      -1.09609379
O        1.25981000       1.81504000       8.47424000       2.53641865      -3.42307337      -0.58962103
O        4.60333000       4.68970000       0.05986000      -0.66011276      -0.81081617       0.28429571
Zn       4.51011000       1.51756000       2.10267000       0.45433021      -0.85413673       0.45421777
Zn       1.36926000       4.59725000       6.14578000      -0.56746567      -0.54574747       0.95187178
Zn       1.60520000       1.35229000       2.26694000       0.19511802       0.54865928      -0.52228504
Zn       4.28972000       4.32982000       6.56362000       0.47840000      -0.86430933      -0.25194885
Zn       5.78919000       1.62193000       5.58827000      -0.01731800       0.43726519      -2.06527806
Zn       0.12555000       4.63004000       3.04554000      -1.32143713      -1.89707093       0.50881358
Zn       2.71112000       4.36715000       0.97525000       2.16049136      -0.32028053       1.52360634
Zn       2.86463000       1.35133000       7.29648000       0.27413854      -0.24251455       0.90691041
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.5205113 magmom=8.0001338 free_energy=-157.53142144 stress="-0.007795803682220352 -0.02742782562140855 -0.0010685029152061886 -0.02742782562140855 -0.012578777725477594 -0.006916837492277557 -0.0010685029152061886 -0.006916837492277557 -0.05746802827769736" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03695000       0.22948000       8.49246000      -0.54306566      -1.19721881      -2.29508436
Cr       5.82112000       3.07869000       0.03413000       0.63674384       0.78431514       1.78047001
Cr       3.04570000       2.75397000       4.34026000      -1.98991180      -0.13216211      -2.56141751
Cr       3.14765000       5.65403000       4.21013000      -1.44625503       0.67468916       0.55942841
O        0.03787000       0.18697000       1.86469000       0.40690240      -1.14959546       1.10232250
O        5.81157000       0.04441000       6.59582000      -0.43263161       1.18367481      -0.41135002
O        0.10719000       2.95644000       1.94700000      -0.30072657       0.12220502      -0.78076543
O        0.10291000       3.15893000       6.68499000      -1.04329568      -0.04698261      -1.70451525
O        2.87079000       2.91506000       6.05753000       0.54100542       0.32641752       2.84796736
O        2.98024000       2.77017000       2.34135000       0.27662450      -0.47702075      -0.62438094
O        2.89278000       5.78366000       6.10256000       1.10946673      -0.35744788      -0.02682213
O        3.14642000       5.68216000       2.42152000      -0.54158844       1.29617830      -1.32309147
O        1.65377000       4.35254000       4.17713000      -0.03523175      -0.02343021       0.19793221
O        4.35698000       1.32974000       4.19760000       0.72786755      -0.17061820       0.58965795
O        4.23588000       4.08357000       4.16306000       2.37539443       2.35703456       0.33182725
O        1.79112000       1.46172000       4.25288000      -1.37134367      -1.66318333      -0.21069540
O        4.39938000       1.77381000       8.46268000       1.66238577      -0.44781989       0.61895161
O        1.26706000       4.56040000       8.30681000       0.41982305       0.19908399       1.43828795
O        1.38219000       1.59694000       0.05519000      -0.54777209      -0.11607578      -0.49623869
O        4.46491000       4.83188000       8.48058000       0.03484091      -1.56399150       0.96984035
Zn       4.53478000       1.41573000       2.17738000      -1.30183425       1.62959562      -0.29098752
Zn       1.32344000       4.67513000       6.13527000      -0.38678323      -0.95847169       0.36025131
Zn       1.60666000       1.27322000       2.14590000       0.73908104       1.42193437       0.27077916
Zn       4.27357000       4.34399000       6.60900000      -0.08517453       0.26822839      -0.53469439
Zn       5.75335000       1.72959000       5.46238000       0.89144992      -1.02939521      -0.15112761
Zn       0.00999000       4.57652000       3.07208000       0.29518531      -1.12123655       0.05791618
Zn       2.74962000       4.32514000       1.08172000       0.46006492      -0.48119802       0.01587726
Zn       2.96510000       1.32998000       7.29793000      -0.55122147       0.67249113       0.26966119
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.98016318 magmom=8.0000201 free_energy=-157.98252221 stress="-0.014653015532256106 -0.009327166259945965 -0.00033631603595048545 -0.009327166259945965 -0.022917579162817853 -0.0073917798613779406 -0.00033631603595048545 -0.0073917798613779406 -0.0430530547097595" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85306000       0.21499000       8.44625000       0.12797829      -1.83947831      -0.08606788
Cr       5.80807000       3.13742000       0.12692000       0.37325490       0.19818588      -2.64579215
Cr       3.07348000       2.77147000       4.29824000      -1.90578129       1.03472422      -0.02736363
Cr       3.16064000       5.68246000       4.16255000      -1.08709210       1.17127450       0.80228357
O        5.83483000       0.04703000       1.90166000       0.78334670       0.63687686      -0.18884707
O        5.81100000       0.17946000       6.57608000      -0.65568092      -0.25201131       0.30883138
O        0.03743000       3.00731000       1.84373000       0.38366641      -0.78538372       1.93881781
O        0.00506000       3.13286000       6.60909000       0.07700507       0.90494047       0.51172143
O        3.02996000       3.05768000       6.14697000      -1.02847612      -1.87213106      -0.15550188
O        2.99715000       2.78286000       2.36121000       0.24289400      -0.35423600      -0.08732820
O        2.93884000       5.84758000       6.01223000      -0.05102336      -0.31294017       0.85313978
O        3.05442000       5.87119000       2.36465000       0.08710049      -0.52134191      -0.79646312
O        1.83152000       4.34975000       4.17960000      -1.40918256      -0.83081330      -0.15701339
O        4.33602000       1.38297000       4.28149000      -0.33971434      -0.23191419      -0.95184821
O        4.41469000       4.32219000       4.18865000      -1.48217574      -0.47479910       1.76535074
O        1.64598000       1.38709000       4.11263000       0.23377006       0.22949261       0.96414998
O        4.49086000       1.62075000       0.12366000       0.49412523       0.36283678      -0.73788669
O        1.24619000       4.58100000       8.43347000       0.09501196      -0.67747812       0.25058682
O        1.41976000       1.35115000       0.02237000      -0.31739004       1.53273094       0.01745338
O        4.42135000       4.62039000       0.09938000       1.00698135      -0.43692929      -0.35430546
Zn       4.50260000       1.39814000       2.22932000      -0.09744990       0.72020815      -0.55633191
Zn       1.25893000       4.70222000       6.15049000       0.41080219      -0.74722783       0.16568183
Zn       1.64263000       1.27080000       2.03905000      -0.84017810       0.67264868       0.36950213
Zn       4.26334000       4.37659000       6.62702000       0.61065232       0.98347951      -0.19155429
Zn       5.77780000       1.77745000       5.33328000       2.16671165      -0.82621712       0.44862330
Zn       5.79597000       4.46280000       3.09016000       2.72604133       0.16957123      -0.98506282
Zn       2.82262000       4.25854000       1.19547000      -0.33309920       0.66551932      -0.41091130
Zn       3.03185000       1.33813000       7.31877000      -0.27209828       0.88041229      -0.06386413
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.16971223 magmom=7.9999786 free_energy=-157.18045743 stress="-0.028193302051458823 0.018682066222545646 0.004348618422930867 0.018682066222545646 -0.04599590270091651 -0.002692446821403525 0.004348618422930867 -0.002692446821403525 -0.02747706652217803" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80598000       0.10625000       8.38060000       2.22875217      -0.05401536       2.04259403
Cr       5.84215000       3.19471000       0.10866000       2.10138539      -4.96071027      -0.19293359
Cr       2.95056000       2.81958000       4.24965000       0.08543243       0.49293224       2.46219550
Cr       3.06590000       5.77918000       4.16894000      -1.16222457       0.72396271      -0.40761676
O        0.06144000       5.89815000       1.93259000      -0.54286060       0.86196732      -0.04336447
O        5.68051000       0.26411000       6.60729000       0.54153359      -1.17494877      -1.10061741
O        0.03108000       2.87502000       1.93065000       0.56165612      -0.81113608       0.30690779
O        5.81062000       3.23655000       6.61568000       1.01397629      -0.45199413      -0.33043229
O        3.01042000       2.89864000       6.21744000      -0.30963731       0.85102155      -1.13818844
O        3.07505000       2.74915000       2.38126000      -0.65153606       0.11903030      -0.31677766
O        3.01325000       5.82294000       6.06970000      -1.83106743      -0.35538846       1.53125756
O        3.01628000       0.01440000       2.16867000       0.67937533      -0.78811562       1.04679479
O        1.79280000       4.29765000       4.15524000      -1.46082238       0.20032730       0.22328178
O        4.23712000       1.37045000       4.23984000       1.05155109       0.92173349       0.37837109
O        4.41079000       4.51534000       4.46763000       0.55995289      -1.77897258      -1.51866089
O        1.59960000       1.40111000       4.16200000       0.44594907       0.19978098      -0.02621980
O        4.73866000       1.51070000       0.15221000      -2.42904480       0.82164732      -0.71320498
O        1.19278000       4.50584000       0.17554000       1.36538867       0.93793676      -0.91459856
O        1.35952000       1.39228000       8.45281000       0.27072427       0.89162190      -0.39658972
O        4.53925000       4.29543000       0.17308000      -2.53756797       2.68335143      -0.35998474
Zn       4.46573000       1.42861000       2.24986000       1.72780940      -0.90731033      -0.90593182
Zn       1.21499000       4.68511000       6.17627000       1.00521434      -0.11337649      -0.27140549
Zn       1.62793000       1.31487000       1.94465000      -1.28645316       0.38738291       0.39714342
Zn       4.27294000       4.45868000       6.62393000      -0.63512293      -0.34076952      -1.26708326
Zn       0.02887000       1.78005000       5.22496000      -0.05494440      -0.27949839       0.79487594
Zn       5.81452000       4.35054000       3.07800000       0.31912730       0.89645606       0.86904157
Zn       2.88395000       4.22103000       1.28967000      -0.55207696       1.13767905      -0.69713693
Zn       3.07537000       1.39229000       7.33873000      -0.50446979      -0.11059531       0.54828334
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.82246069 magmom=8.0000227 free_energy=-157.84311489 stress="-0.025249416091092675 0.0029675293898783622 0.0007909474420911486 0.0029675293898783622 -0.026709547021496523 -0.009234154142514375 0.0007909474420911486 -0.009234154142514375 -0.030497902001342198" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00097000       5.90410000       8.43258000      -0.63350494       0.97079479       0.53975675
Cr       0.10435000       3.03358000       0.04868000      -1.65423310      -0.73304835       0.19393759
Cr       2.81276000       2.89977000       4.33929000       2.66828172       0.93971258      -2.26317929
Cr       2.92182000       5.90149000       4.16960000       1.40934361      -1.69148868       1.57163616
O        0.07343000       0.09108000       1.90239000      -0.26410592      -1.24558174       0.48498702
O        5.66121000       0.10656000       6.55019000       0.54084662       0.17280349      -0.18488116
O        0.14093000       2.64829000       2.05778000      -0.68453779       2.03996894      -0.62324015
O        0.02227000       3.24624000       6.61673000      -0.39474818      -0.87123285      -0.68162095
O        2.85878000       2.84629000       6.01179000       0.35388799       0.69333282       3.20232715
O        3.02328000       2.73205000       2.42329000      -0.30319515      -0.29659862      -0.10789524
O        2.73224000       5.74460000       6.30912000       0.62507575       0.66891739      -0.64566033
O        3.09077000       5.84461000       2.31188000      -0.71503344       1.27734682      -0.01222050
O        1.55752000       4.33334000       4.16524000       0.68685238       0.37464666       0.38521681
O        4.22174000       1.45206000       4.26669000       0.67829872       0.45016299       0.49827504
O        4.30879000       4.47204000       4.46508000      -0.81154732      -0.44508905      -1.27211436
O        1.71995000       1.45100000       4.24131000      -1.49111076      -0.84668232      -0.70142830
O        4.63256000       1.53344000       8.48158000       0.13140872       0.26574244       0.60603888
O        1.27341000       4.45889000       0.24606000      -0.03085265      -0.14777567      -0.56090925
O        1.28948000       1.57841000       8.31836000       1.15724653      -0.81074258       0.30880081
O        4.42655000       4.36640000       0.13309000       1.57939065       0.19067626      -0.78388805
Zn       4.50875000       1.41264000       2.21998000      -0.09551189      -0.25965646      -0.30601934
Zn       1.22251000       4.65886000       6.19311000      -0.14401172      -0.11572526      -0.09607363
Zn       1.55106000       1.38115000       1.86605000       1.59930778      -0.57894011       0.66107296
Zn       4.25999000       4.52950000       6.57038000      -0.12693094      -0.44219559      -0.48532475
Zn       0.16509000       1.76420000       5.16712000      -2.30738504      -0.46333148       1.77669931
Zn       5.86500000       4.28061000       3.08608000      -1.07796904       0.84907443      -0.20456263
Zn       2.92168000       4.23835000       1.34579000       0.04975633       0.37223669      -1.00371868
Zn       3.09932000       1.45674000       7.38628000      -0.74501892      -0.31732755      -0.29601186
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.73518594 magmom=7.9997532 free_energy=-157.74164784 stress="-0.03156599830719487 0.005718463264945928 0.003515968131645328 0.005718463264945928 -0.02869572762648566 -0.009222154772563263 0.003515968131645328 -0.009222154772563263 -0.02450587160009569" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05639000       5.83617000       0.01685000      -0.21557447       0.36417920      -1.30522754
Cr       0.14859000       2.84807000       8.48089000      -2.12311225       3.40177741      -0.99827322
Cr       2.82194000       3.01621000       4.34371000       1.48719902      -2.26355585       0.20368581
Cr       2.87252000       0.02236000       4.26378000       0.95916635       0.05705487       1.91642739
O        0.02324000       5.89113000       1.89080000       0.45860011       0.32775430       0.90402737
O        5.74795000       5.90287000       6.56962000      -0.34683604       0.70977336       0.00355859
O        0.12148000       2.79121000       1.98164000      -0.56410215      -0.74778615      -0.84197343
O        0.05368000       3.06152000       6.55807000      -0.73703372       0.63043713       0.28574976
O        2.74583000       2.97833000       6.18907000       0.29986329       1.06908266      -0.30236894
O        2.90001000       2.70601000       2.46483000       0.52607863       0.61271096      -1.24555851
O        2.63193000       5.84988000       6.37235000       1.81862341      -0.28431490      -1.64450968
O        3.02673000       0.04554000       2.49921000      -0.13207068      -0.31887412      -2.70571396
O        1.51471000       4.45279000       4.23951000      -0.25955325       0.16991282      -0.20290672
O        4.25623000       1.56104000       4.40208000      -0.23109702      -0.50464998      -0.41226918
O        4.03519000       4.36277000       4.17887000       1.64832999       0.88622902       0.55224123
O        1.69687000       1.39658000       4.21278000      -0.83346521       1.00284386       0.05627597
O        4.62431000       1.57161000       8.47115000       0.66887161      -0.64614286       0.99561121
O        1.31784000       4.41956000       0.15642000       0.21453793      -0.47278467      -0.14602537
O        1.38775000       1.54211000       8.26568000       0.21960594      -1.66281583       1.69442400
O        4.58094000       4.52229000       8.49294000      -0.82734890      -1.43543199       0.84241375
Zn       4.55509000       1.38430000       2.17289000      -0.85496061       0.57644738       0.80874016
Zn       1.22050000       4.61081000       6.21065000       0.18820066      -1.25390263       0.60775744
Zn       1.54100000       1.41568000       1.82584000       0.69239853      -0.61149819       1.05015983
Zn       4.23580000       4.57421000       6.49141000      -0.32323267      -0.56048353       0.12806812
Zn       0.18060000       1.72244000       5.21104000      -1.78907278      -0.99689243       1.11811032
Zn       5.86040000       4.26520000       3.08313000      -0.60717659       1.19500000       0.26513533
Zn       2.96091000       4.28028000       1.34778000       0.44666182       0.60843882      -0.72384043
Zn       3.08185000       1.49499000       7.41248000       0.21649906       0.14749134      -0.90371928
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.71824772 magmom=8.0000181 free_energy=-157.73384706 stress="-0.012900166892761092 -0.01724217111981466 0.0003781097802422758 -0.01724217111981466 -0.02801203408372691 0.0016564929331416695 0.0003781097802422758 0.0016564929331416695 -0.051852411451690054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08894000       5.77727000       0.03703000       0.28447758       0.27140847       0.44406284
Cr       0.09309000       2.83518000       8.36855000       0.03866473       1.45453334       1.72848483
Cr       2.90722000       3.01110000       4.31712000      -1.56897810      -0.83715336      -0.78239280
Cr       2.89469000       0.05644000       4.43331000      -0.18723807       0.90166144      -5.52709601
O        0.04942000       5.82072000       1.92292000       0.07456377       0.94832571      -0.27499375
O        5.77411000       0.03300000       6.64833000      -0.00950901      -0.47101262      -0.94874358
O        5.84684000       2.89685000       1.73679000       0.78958411      -0.68677673       1.94847384
O        5.79636000       2.97829000       6.62155000      -0.43827795       0.52393712      -1.62522175
O        2.76175000       3.26009000       6.37822000       0.65518401      -1.19326589      -0.81521045
O        2.88936000       2.81403000       2.35565000       0.43595936      -0.40987728       0.16447805
O        2.94695000       0.06797000       6.13605000      -1.09666204       0.40597833       3.03820123
O        2.92393000       0.10482000       2.27993000       0.86215267      -0.04596111       0.73492649
O        1.54334000       4.54437000       4.27431000      -0.58784261      -0.70286932       0.11853986
O        4.18810000       1.57659000       4.45059000       0.69967123      -0.51052426      -0.72924990
O        4.04604000       4.44246000       3.98511000       1.41819616       1.38010323       1.41033207
O        1.56316000       1.47044000       4.15913000       0.78472328      -0.15933841       0.43385421
O        4.74406000       1.46668000       0.14332000      -1.70142552      -0.91295390      -1.56748123
O        1.33400000       4.33297000       0.01621000       0.46127920      -0.00844469       0.06539027
O        1.43991000       1.25002000       8.47831000       0.10418784       1.20341454      -1.57581682
O        4.67949000       4.44744000       0.00411000      -1.59757795      -1.21524847      -0.19724229
Zn       4.54887000       1.38166000       2.16509000      -1.14111362       0.16319853       0.85781812
Zn       1.21189000       4.50697000       6.26067000       0.36716491       0.13748963       0.16145439
Zn       1.57717000       1.41313000       1.85533000      -0.19390238       0.51059953       2.10276115
Zn       4.20355000       4.58962000       6.41787000       1.45663813      -1.14422598       1.14542068
Zn       0.09646000       1.62401000       5.32152000      -0.77465061      -1.09775471       0.10139439
Zn       5.81905000       4.30485000       3.08588000       0.42489508       0.05836459       0.13346388
Zn       3.01833000       4.35750000       1.31137000       0.14759182       0.57473542      -0.95427110
Zn       3.06943000       1.53792000       7.38713000       0.29224400       0.86165684       0.40866337
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.61153021 magmom=8.0003996 free_energy=-158.62651472 stress="-0.010232168312264017 0.0016100701174330855 0.0007381403614599542 0.0016100701174330855 -0.023149237093149328 -1.004701965502554e-05 0.0007381403614599542 -1.004701965502554e-05 -0.01594040895269566" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10969000       5.73244000       0.06854000      -1.26664157       0.93364190      -1.02443312
Cr       0.03720000       2.89175000       8.36273000      -0.51141445      -2.35187842       1.02479304
Cr       2.93025000       2.96091000       4.24315000      -0.37064554       2.84234044       0.61935684
Cr       2.89834000       0.13266000       4.32586000      -0.31586249      -1.44669840      -0.00322859
O        0.09792000       0.00874000       1.88979000       0.03037581      -0.51103784       0.63778733
O        5.81482000       5.87592000       6.57472000       0.08642797      -1.21249877       0.37896884
O        5.82933000       2.83898000       1.77043000       0.63974061      -0.40012217       1.09124445
O        5.57861000       3.02033000       6.51989000       1.03633835      -0.12852484       0.00237435
O        2.86645000       3.26110000       6.27142000      -0.76025706      -1.33684993      -0.69516127
O        2.97279000       2.89251000       2.38423000      -0.20880399       0.03481725      -0.75155933
O        3.06042000       0.19214000       6.19923000      -1.14555697      -1.27573620      -1.35801999
O        2.99607000       0.13123000       2.24272000       0.04128380      -0.09811315       1.07369262
O        1.57173000       4.50690000       4.29304000       0.01791511      -0.13819966      -0.30599468
O        4.15616000       1.54872000       4.33541000       1.67227631       0.26193633      -0.42985426
O        4.23526000       4.65233000       4.14309000      -0.56509744      -0.91626220       0.77024842
O        1.60144000       1.57945000       4.21336000      -0.79405785      -0.75454416       0.34510619
O        4.60874000       1.23567000       0.01804000       0.63864353       0.92623803       0.22145629
O        1.37235000       4.26223000       8.40787000       0.07680668       0.40340381       0.60383364
O        1.38972000       1.21248000       8.43542000       0.25756303       1.72781053      -0.27343810
O        4.57450000       4.21781000       8.49304000       0.02420523       1.38344547      -0.00576786
Zn       4.48582000       1.38830000       2.18936000       0.23351814       0.55367826      -0.52793345
Zn       1.22628000       4.41716000       6.32194000       0.93420691       0.11931463      -0.81471603
Zn       1.60039000       1.43100000       1.97706000      -0.81737264       0.85758842       0.00829609
Zn       4.24596000       4.56067000       6.39951000       0.74470689       0.41832203       0.23746431
Zn       5.86034000       1.47337000       5.43368000       0.13905171       0.01212660      -0.74180828
Zn       5.80582000       4.35181000       3.08452000       0.73244625      -0.01694281      -0.03252557
Zn       3.07664000       4.45808000       1.23421000      -0.19054515      -0.57599462      -0.53701981
Zn       3.08303000       1.62244000       7.38274000      -0.35925115       0.68873949       0.48683791
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.29358173 magmom=8.0000271 free_energy=-158.31180951 stress="-0.008530889355491462 0.017372881384389253 0.00188276754312754 0.017372881384389253 -0.016314446335478572 0.002178802576870057 0.00188276754312754 0.002178802576870057 -0.034378235567123314" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06635000       5.74331000       0.04039000       0.42020977       0.55507259      -0.47116606
Cr       5.84056000       2.85271000       8.44484000       0.85928561      -1.48275765      -0.17293438
Cr       2.91458000       3.03494000       4.19617000       0.84628268       0.20384959       0.28703480
Cr       2.89374000       0.14105000       4.20401000       0.00749088      -0.45291519       3.02113786
O        0.14198000       0.01481000       1.89933000      -0.07867623      -0.28068709       0.07331266
O        0.00401000       5.65066000       6.57780000      -0.20853590       1.64443115       0.26291597
O        0.07474000       2.72763000       1.96973000      -0.69529389       0.80489694      -0.36405448
O        5.58857000       3.00349000       6.44241000       1.00098868      -0.46852452       0.94594243
O        2.84481000       2.99534000       5.99185000       0.09699314       1.10868853       2.01222952
O        3.03390000       2.97645000       2.37751000      -0.25561479      -0.04362867      -1.08493769
O        2.91298000       0.11405000       6.08042000       0.04101741      -0.41983537       0.50080020
O        3.05098000       0.10220000       2.39829000      -0.52889482      -0.35757108      -1.95528835
O        1.68301000       4.47393000       4.22293000      -1.35254024       0.61515716      -0.35707498
O        4.31243000       1.56022000       4.15760000      -0.55842805      -0.01464046       0.90029767
O        4.25171000       4.65357000       4.41642000       0.30214505      -0.99690759      -2.12957892
O        1.60620000       1.60435000       4.33649000      -0.05757095      -0.82749739      -1.08214242
O        4.61727000       1.17919000       8.40441000      -0.42350982       1.04271147       0.75326119
O        1.37291000       4.25421000       8.45393000      -0.04169422       0.86925299       0.26170572
O        1.28270000       1.46297000       8.29828000       0.79517586      -0.66721288       0.77565914
O        4.53572000       4.22415000       8.48594000       0.19893051       1.24760175      -0.13490251
Zn       4.44447000       1.42405000       2.18521000       1.47954678       0.68865163      -0.73928054
Zn       1.29010000       4.33239000       6.34312000       1.71823041      -0.89640828      -0.90192274
Zn       1.58057000       1.49095000       2.10668000      -0.46765164       0.14703416      -0.32599897
Zn       4.32187000       4.54417000       6.39649000      -1.24338145      -0.44672406       0.04575487
Zn       5.75421000       1.32507000       5.51133000       0.28310382       0.52853688      -0.66837599
Zn       5.82939000       4.39105000       3.08065000       0.14803458      -0.40628458       0.63849398
Zn       3.11159000       4.53318000       1.13759000      -1.45805339      -0.44190909       0.27966571
Zn       3.07903000       1.72631000       7.39528000      -0.82758979      -1.25238092      -0.37055368
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.28978595 magmom=8.0004782 free_energy=-158.29255858 stress="-0.014562220005650953 0.0011023047565867966 -0.0005486144402488589 0.0011023047565867966 -0.028518996518114716 0.007583388499286234 -0.0005486144402488589 0.007583388499286234 -0.039621418803566656" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05165000       5.78647000       8.48331000       1.18467489       0.30592831       1.66634756
Cr       5.82115000       2.77276000       0.02770000       2.03586438       3.26529528      -0.06485449
Cr       2.92485000       3.11842000       4.16004000       0.13707820      -1.65551068      -1.14408734
Cr       2.89935000       0.12129000       4.25354000       0.03710999       0.16456602      -1.62537195
O        0.13913000       5.88462000       1.86064000      -0.44060819       0.93769557      -0.13018191
O        0.05941000       5.69729000       6.65155000      -0.13078777      -0.54988661      -1.05349235
O        0.06938000       2.80610000       1.98800000      -0.73498838       0.21831075      -0.79173368
O        5.80851000       2.88359000       6.64805000      -0.60664265       0.51019433      -0.88002625
O        2.84332000       2.95861000       6.03172000       0.96060250       1.16890526       0.12926009
O        3.04064000       3.02015000       2.25215000      -0.18658816      -0.88792392       0.52474730
O        2.76102000       5.82281000       5.99802000       0.88347404       0.07975213       2.57952185
O        2.95900000       0.04737000       2.31274000       0.66279872       1.51702856       0.28941270
O        1.66210000       4.52977000       4.06349000      -0.37620661      -0.65980814       0.92299297
O        4.31993000       1.55298000       4.17535000      -0.63863831      -0.17692620       0.62513134
O        4.27469000       4.44674000       4.28267000       0.39069602       0.95908020       0.01491348
O        1.63133000       1.49933000       4.25440000      -0.33539458       0.24809001      -0.11189572
O        4.59876000       1.38091000       8.47443000      -1.55567888      -0.99970753       0.10278509
O        1.31361000       4.33577000       0.06777000       0.38107499       0.08060695      -0.74256550
O        1.24897000       1.56943000       8.32491000       1.37387196      -1.71584327       0.76278115
O        4.63376000       4.40963000       8.46234000      -0.93374664      -0.96657764      -0.00663582
Zn       4.47747000       1.48784000       2.14077000      -0.26094074      -0.55786987       0.22217711
Zn       1.42819000       4.21506000       6.32415000      -0.75059217       0.72784822       0.32939848
Zn       1.53832000       1.55143000       2.21696000       0.09026934      -0.54890701      -0.45491910
Zn       4.33853000       4.51183000       6.38756000      -0.05379300      -0.77626800      -0.29078268
Zn       5.67235000       1.21805000       5.54499000       0.48193409       1.86212883      -1.31170148
Zn       5.85702000       4.40971000       3.10469000      -0.23440177      -0.06093790      -0.12083344
Zn       3.06683000       4.57810000       1.05961000      -0.93615986      -0.66210114      -0.10039264
Zn       3.03488000       1.76679000       7.38851000      -0.44428141      -1.82716250       0.66000524
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.31575337 magmom=8.00073 free_energy=-157.33071243 stress="-0.04167889012551993 -0.012158510271029417 -0.002415346385511307 -0.012158510271029417 -0.027468963951068535 0.005157706673983194 -0.002415346385511307 0.005157706673983194 -0.04882116783163586" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11446000       5.84454000       0.02926000      -0.83059849       0.40846111      -1.29683167
Cr       0.00968000       2.83041000       0.08003000      -0.06802733       1.33304028      -2.19530872
Cr       2.96097000       3.11653000       4.03837000      -0.61297429      -2.28762976       1.71080181
Cr       2.90667000       0.08604000       4.28052000      -0.17356360      -1.07679909       0.01591772
O        0.01302000       0.10646000       1.79346000      -0.11180429      -0.31450641       2.29628648
O        0.11028000       5.67674000       6.59405000      -0.42013910      -0.67888397      -0.14214375
O        5.83317000       2.97858000       1.84705000       0.70334062      -0.59658845       2.07450349
O        0.06889000       2.83610000       6.74930000      -0.25014228      -0.13177170      -1.64933240
O        3.06642000       3.12053000       6.14679000      -0.21961637      -2.04607706      -0.89132839
O        2.99857000       2.91409000       2.24488000      -0.01312514       0.86755700      -1.12340594
O        2.81677000       5.72314000       6.23733000       0.60197217       1.39570001      -0.95396519
O        2.94975000       0.23554000       2.26565000       0.43058048      -1.17824592       0.40161259
O        1.63567000       4.51543000       4.06244000       0.49540364      -0.19911836       0.62473512
O        4.14020000       1.46628000       4.34389000       1.00307943       0.66616842      -0.56338396
O        4.30287000       4.33638000       4.08530000      -0.16860482       1.84569744       1.20363244
O        1.62607000       1.45122000       4.18651000      -1.23315943       1.13747769       1.77691560
O        4.40827000       1.56526000       0.08700000       1.93246517      -0.58074408      -0.49320519
O        1.27692000       4.43160000       0.04968000       1.20795152      -1.29214457      -0.07991415
O        1.42804000       1.33251000       0.04099000      -1.06789057       1.11878836       0.25099414
O        4.64299000       4.49335000       8.43852000      -0.71722321      -0.97683443       0.51659360
Zn       4.50542000       1.53182000       2.09664000      -1.22448572      -0.67444972       0.46249419
Zn       1.53370000       4.12626000       6.31699000      -1.92410369       1.72971298       0.42707691
Zn       1.49033000       1.59074000       2.29526000      -0.59287702      -0.46476456      -1.84500909
Zn       4.35245000       4.43526000       6.36945000       1.78047788       0.89503715       0.54516277
Zn       5.61539000       1.20517000       5.51192000       1.05636646       1.48325707      -0.30703212
Zn       5.88064000       4.42672000       3.11820000       0.36587981       0.79930351      -0.95159212
Zn       2.95840000       4.59610000       0.98316000       0.47375881       0.16567613       0.74414756
Zn       2.94817000       1.70360000       7.40193000      -0.42294065      -1.34731909      -0.55842174
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.58666146 magmom=7.9995463 free_energy=-157.6034208 stress="-0.024660126965447733 -0.023513940604868427 -0.007706783434297384 -0.023513940604868427 -0.022433800189927227 -0.0008698823974251317 -0.007706783434297384 -0.0008698823974251317 -0.0072548314955414445" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14544000       0.00754000       0.03919000      -3.27934407      -1.34358960      -0.24203528
Cr       0.07379000       2.95927000       0.01105000      -1.61196430      -0.55456109       0.25746518
Cr       2.98421000       2.99888000       3.98173000      -0.08335506      -0.11148808       2.57953995
Cr       2.88486000       0.00715000       4.30670000      -0.29563435       1.01709740       0.38374683
O        5.78243000       0.17734000       2.03831000       1.16916714      -0.49636179      -0.25470964
O        0.08930000       5.54732000       6.53368000       0.32282418       1.37918925      -0.15540325
O        5.86891000       3.02232000       1.94950000       0.44956403      -0.99419357      -0.20186269
O        0.15733000       2.79034000       6.60337000      -0.22601038       0.24581435       0.67394243
O        3.25232000       2.93199000       6.03434000      -1.43059965       0.96140229       1.02696757
O        2.93206000       2.97723000       2.18761000       0.07368048      -0.02145583      -0.36747903
O        3.03147000       5.89206000       6.26491000      -0.44508409      -1.09518948      -0.81151958
O        3.01154000       0.22856000       2.37025000      -1.13262774      -0.81653548      -0.12731166
O        1.73861000       4.38456000       4.23239000      -1.36637051       0.09085387      -0.11304806
O        4.04917000       1.48890000       4.38584000       1.23456529       0.28961607      -1.45857378
O        4.20172000       4.51592000       4.10861000       0.91389648      -0.54579343       0.42781828
O        1.51495000       1.54673000       4.44583000       0.46621517      -0.46891795      -1.43616923
O        4.59773000       1.67063000       0.06433000       0.18686466      -1.23311837      -0.84411471
O        1.32559000       4.36978000       8.47356000       0.22297612       0.02338535      -0.20433637
O        1.43321000       1.26999000       0.30983000       1.30076848       2.35510013      -1.83834188
O        4.58419000       4.40504000       0.02193000       0.49444636       0.24809975      -0.42969666
Zn       4.46548000       1.54813000       2.07724000      -0.94147852       0.37540028       0.08308802
Zn       1.56153000       4.11992000       6.32761000       0.59226027       0.80576804      -0.30866497
Zn       1.40430000       1.60456000       2.29374000       0.02651135      -0.62837152       0.44401665
Zn       4.46119000       4.39017000       6.37754000      -0.08536775      -0.23529174       0.24612135
Zn       5.60881000       1.28073000       5.45371000       1.22208760      -0.10835236       0.26542924
Zn       0.04127000       4.49407000       3.08469000      -0.21642386       0.61714912       0.76834353
Zn       2.86303000       4.62433000       0.94767000       1.84299772       0.22744259       1.45334042
Zn       2.82975000       1.54109000       7.39419000       0.59543495       0.01690181       0.18344733
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.06724428 magmom=8.0001276 free_energy=-157.08707899 stress="-0.026979806045613224 0.0117585952543691 -0.004888863192928698 0.0117585952543691 -0.03349527569139274 0.004509636007790634 -0.004888863192928698 0.004509636007790634 -0.019975100856246375" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03910000       0.03853000       0.03014000       2.08470695      -0.65631626       0.25805730
Cr       0.03731000       3.05625000       8.42605000       0.96571775      -2.52506005       1.96840699
Cr       2.98383000       2.87512000       4.06137000      -0.93971020       2.74176313       1.89051265
Cr       2.85080000       5.88438000       4.34840000      -0.26100769       0.39709504      -1.64809971
O        5.87345000       0.18218000       2.11974000      -0.58726417       0.52558823      -1.94328063
O        0.12667000       5.71134000       6.54776000       0.01223845       0.05414827      -0.13290677
O        0.07938000       2.92054000       2.01381000      -1.45672249       1.28556890      -0.91976014
O        0.20406000       2.80492000       6.62217000      -0.59908559       0.69759538      -0.30910857
O        3.11876000       2.83608000       6.07098000       0.68606867       1.16517319       0.68900184
O        2.90293000       3.07551000       2.20912000       0.29583193      -1.17951847       0.56516872
O        3.16989000       0.00897000       6.06889000      -0.21041418      -0.52004237       2.40028074
O        2.85632000       0.03644000       2.49249000      -0.28100759       0.90071040      -1.30290127
O        1.67206000       4.30818000       4.36644000      -0.81695843       0.79106870      -0.93620178
O        4.17247000       1.49794000       4.13031000       1.26234160      -0.85605781       0.15446536
O        4.15934000       4.58049000       4.24095000       1.70475587      -2.10208378      -0.23880216
O        1.57237000       1.55491000       4.47875000       0.31798577      -0.74260759      -1.45077562
O        4.87129000       1.49969000       8.36009000      -3.49700302       0.52306499       0.56876969
O        1.36137000       4.39462000       8.37350000       0.61646361       1.17210216       0.21573989
O        1.47383000       1.51038000       0.20410000      -0.80350731      -0.19349744      -0.11618791
O        4.67758000       4.37499000       0.09085000      -1.27237893       0.97033635      -0.16306968
Zn       4.36974000       1.57539000       2.06445000      -0.01043614      -0.16685826      -0.34608591
Zn       1.61494000       4.15936000       6.32727000       0.16599093       0.67059486       0.29595486
Zn       1.32124000       1.57723000       2.31096000       1.80314711      -0.74234784       0.17998535
Zn       4.59028000       4.34492000       6.39755000      -0.87256764      -0.31256440      -1.00798568
Zn       5.66021000       1.36327000       5.40869000       0.23941312      -0.31976425      -0.10941301
Zn       0.08598000       4.57462000       3.08239000      -0.35986420      -1.67993761       1.25374877
Zn       2.85086000       4.67120000       0.99569000       0.68439169      -0.50695195       1.00766574
Zn       2.73556000       1.36238000       7.37361000       1.12887413       0.60879847      -0.82317908
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.78009642 magmom=7.9999126 free_energy=-157.79156575 stress="-0.005751003472637866 0.01794798472071176 -0.00746568009713402 0.01794798472071176 -0.014300221843556688 -0.004621809845348107 -0.00746568009713402 -0.004621809845348107 -0.047765845747884735" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00699000       0.03561000       0.02588000       0.48503131       1.02775507      -1.90374823
Cr       0.04079000       3.01685000       8.48128000      -0.27488397      -0.11130379       0.18932081
Cr       2.94719000       2.88216000       4.22686000       1.87655442       1.03195269       0.65075848
Cr       2.84185000       5.85157000       4.31041000       2.97064669      -1.38602018      -0.40575752
O        5.85520000       0.20993000       1.78893000      -0.16766953      -0.99171173       2.46031313
O        0.20569000       0.00773000       6.61998000       0.01222413      -0.88864573      -0.75398804
O        5.82626000       3.02118000       1.86770000       0.37225189      -0.30127606       0.53345343
O        0.12178000       2.96780000       6.60753000       0.22752378      -0.34342527      -0.68405004
O        3.09757000       2.97675000       6.23286000       0.07471746      -1.16976609      -0.55999540
O        2.93035000       2.98088000       2.38408000      -0.69803585       0.21572275      -1.11087181
O        3.21726000       5.81558000       6.14031000      -0.33790649      -0.66848073      -0.45550811
O        2.66312000       0.02236000       2.44067000       0.79150569       0.90900248      -0.23906327
O        1.53232000       4.41581000       4.32281000       1.15160942      -0.22110853       0.44946562
O        4.42018000       1.38680000       3.96649000      -1.28871902      -0.03045267       1.69077092
O        4.30864000       4.31814000       4.32368000      -0.41895432       0.45017310      -0.69677200
O        1.74434000       1.43430000       4.27656000      -2.18153579       0.90511267       1.33948146
O        4.66450000       1.37429000       8.26419000      -1.17609286       1.35700078       0.98083342
O        1.39901000       4.60550000       8.34384000      -0.21609996      -0.74141736       0.90089938
O        1.33343000       1.67070000       0.03512000       0.38207132      -0.95266546       0.63418936
O        4.60715000       4.54742000       0.08742000      -0.32055791      -0.93888702      -0.61324826
Zn       4.27822000       1.59982000       2.03517000       0.42181188      -0.16922765      -0.92173565
Zn       1.67305000       4.23212000       6.33548000      -0.72101247       1.05119686       0.74541567
Zn       1.32183000       1.53435000       2.33670000       0.01307614       0.86686605      -1.13888072
Zn       4.66174000       4.28380000       6.37381000      -1.03043128       1.39274934      -0.47666517
Zn       5.72255000       1.42688000       5.36695000       0.30174234       0.01157766       0.27662768
Zn       0.10203000       4.57507000       3.12950000      -1.63136852      -0.27438393      -0.75575118
Zn       2.88782000       4.68653000       1.09632000       0.54080216      -1.47992583      -0.29518239
Zn       2.70091000       1.23189000       7.31305000       0.84169932       1.44958855       0.15968842
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.49073996 magmom=8.0000136 free_energy=-158.49663762 stress="0.004317299834612591 -0.002020469671055133 -0.000238435641264851 -0.002020469671055133 -0.008651203188247148 -0.008561313029989758 -0.000238435641264851 -0.008561313029989758 -0.033785734354912396" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86968000       0.03852000       8.41508000      -1.33747203       0.80227433       1.18787283
Cr       0.02937000       2.97056000       0.04812000      -1.06642533       1.34476183      -1.78262821
Cr       2.99794000       2.94300000       4.38834000      -0.33658668      -2.37642973      -1.82643704
Cr       2.96764000       5.78840000       4.23500000       0.61457916       1.70654336      -0.29632265
O        5.77911000       0.07075000       1.80545000       0.10863688       1.26870579       1.00282297
O        0.25896000       0.05208000       6.64822000      -0.14926104      -0.34376012      -1.41060238
O        5.74642000       3.08478000       1.80775000       0.15154207      -0.74680062       1.60405068
O        0.12616000       3.02683000       6.53104000       0.48431615      -0.13969898       0.64854328
O        3.09735000       2.88476000       6.22165000      -0.56914215      -0.25672143       0.03701475
O        2.82858000       2.93188000       2.43142000      -0.20497203       0.53317039      -0.39043427
O        3.18357000       5.61732000       6.14036000       0.19250065       0.60583477      -0.01218324
O        2.69566000       0.13872000       2.37572000       1.12719190      -0.34587907       0.01184230
O        1.63342000       4.46870000       4.31417000      -0.28343007      -1.04658510      -0.01508912
O        4.35099000       1.30347000       4.12157000      -0.78287813       0.59241062       0.19940831
O        4.36107000       4.18723000       4.24440000      -0.09686668       1.35567324      -0.18080810
O        1.66627000       1.41164000       4.35240000       0.09157519       0.47903496       0.24957953
O        4.34880000       1.56209000       8.39687000       1.63149779      -0.19328247       0.67296155
O        1.36110000       4.62382000       8.48314000       0.16138848      -1.50924785      -0.12156544
O        1.22580000       1.60159000       0.02459000       0.77383100      -0.74704212       0.04114235
O        4.54867000       4.62833000       8.46800000       0.25512185      -1.22920061      -0.32690977
Zn       4.21842000       1.60847000       1.97251000       0.34336774      -0.51908603      -0.07706202
Zn       1.69224000       4.33943000       6.37972000      -0.97980367      -0.07435122       1.06461068
Zn       1.33582000       1.54464000       2.30930000      -0.76224674       0.27657524      -0.27437017
Zn       4.66120000       4.29777000       6.32745000      -0.81442048       0.96931687       0.16854672
Zn       5.79149000       1.48014000       5.34837000       0.49642642      -0.08397685       0.17529352
Zn       0.04644000       4.55543000       3.14207000       0.19817562      -0.05080229      -0.48214246
Zn       2.94341000       4.62656000       1.17652000       0.05071544      -1.15185379      -0.30474692
Zn       2.71778000       1.19379000       7.25564000       0.70263870       0.88041689       0.43761231
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96596761 magmom=8.0000013 free_energy=-157.97609417 stress="-0.013913850502242956 -0.018870126525066817 0.009286138979216343 -0.018870126525066817 -0.025378684623232773 -0.005207729198940512 0.009286138979216343 -0.005207729198940512 -0.035952057458707866" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79509000       0.06912000       8.35305000       0.78009867      -0.30109575       2.10460558
Cr       5.83443000       2.99375000       0.02049000       0.58705008       0.20498573       0.68111462
Cr       3.02130000       2.89478000       4.41962000      -1.98161989      -0.97758562      -2.20966120
Cr       3.10813000       5.79546000       4.14968000      -2.83275271       0.28191165       1.05136264
O        5.74066000       0.16960000       2.00078000       0.17353252       0.45100095      -0.79056979
O        0.21481000       0.00980000       6.53707000      -0.68321882      -0.41623442      -0.06011858
O        5.74229000       2.96979000       1.95378000       0.00663988      -0.21487338      -0.13426541
O        0.23809000       3.03323000       6.61187000      -1.02282124       0.11368751      -0.71585546
O        3.02743000       2.74870000       6.17252000       0.49491452       1.85466786       1.37993909
O        2.71141000       2.98072000       2.43228000       1.08265056      -0.79831945      -0.23895311
O        3.15334000       5.57237000       6.09638000      -0.07172916       1.22139533       0.85153177
O        2.94650000       0.17047000       2.35031000      -0.85398337      -0.69323360      -0.69937984
O        1.77938000       4.35921000       4.30342000      -0.74673001       0.72362241      -0.16968195
O        4.12267000       1.36459000       4.35511000       2.72938035       0.78286577      -0.06139935
O        4.32169000       4.32861000       4.15831000       0.53327765      -0.21675969       0.84577461
O        1.67058000       1.44639000       4.47494000       0.44797790      -0.44454225      -1.66703933
O        4.41263000       1.71041000       0.06357000       0.00975303      -1.65658890      -2.63465177
O        1.25526000       4.40384000       0.11535000       0.75482324       1.11666322      -0.45568905
O        1.24050000       1.39260000       0.04987000       0.26182405       0.56453440       0.01329189
O        4.56751000       4.51989000       8.33149000      -0.74819386       0.10353839       1.33353724
Zn       4.17842000       1.59460000       1.91955000       0.49041285       0.39814714       1.31674612
Zn       1.66076000       4.43445000       6.47252000      -0.52847357      -0.64917323       0.37282226
Zn       1.31180000       1.57371000       2.25795000      -0.20874700      -0.42589683       0.22271467
Zn       4.61923000       4.35988000       6.28764000       0.54751812      -0.59888607      -0.13311469
Zn       5.87661000       1.53084000       5.34524000      -0.27738190       0.10316299       0.12076214
Zn       5.87913000       4.52916000       3.12164000       1.34514602      -0.14201362      -0.48335855
Zn       3.00288000       4.50291000       1.23695000      -0.48149794      -0.42455473      -0.80922569
Zn       2.76591000       1.21188000       7.23096000       0.19215003       0.03957420       0.96876118
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.09025171 magmom=8.0000445 free_energy=-158.10648588 stress="-0.032710875211642586 -0.0037317538231300598 0.00498404355445704 -0.0037317538231300598 -0.04567461894023913 -0.0074147119273705485 0.00498404355445704 -0.0074147119273705485 -0.006606544236499198" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76339000       0.10433000       8.42818000       1.00908755      -2.30590175       0.68391077
Cr       5.78865000       3.01982000       0.02053000       1.23102502      -1.29162902       0.62204709
Cr       2.94157000       2.79852000       4.33475000       1.93853371       3.26593274       1.37726263
Cr       3.10246000       5.83617000       4.11592000      -0.90598591      -0.23931197       2.02015829
O        5.73446000       0.30997000       2.02471000      -0.12196697      -1.87966736      -0.30286316
O        0.02765000       5.79783000       6.44745000       0.80273559       0.62980266       0.60135985
O        5.71121000       2.84923000       2.00890000      -0.42329086       1.46822702      -0.59789910
O        0.14604000       3.05372000       6.63331000       0.01153878       0.04736580      -0.69257172
O        3.00958000       2.98968000       6.25199000      -0.44829526       0.42335910      -0.23169080
O        2.81182000       2.85843000       2.41135000      -0.22691745      -0.43075356      -0.32899821
O        3.09205000       5.77045000       6.16737000      -0.35345503      -1.59275162      -1.22051886
O        3.06883000       0.03694000       2.29871000      -0.77468599       0.27778850      -0.20934894
O        1.78629000       4.35830000       4.24727000      -1.21742987       0.15132903      -0.53906998
O        4.29089000       1.54018000       4.54809000      -0.81045696      -0.58603037      -2.04366620
O        4.28465000       4.43423000       4.21925000       0.87188941      -0.80309378      -0.18992056
O        1.80523000       1.40315000       4.28390000      -2.18603196      -1.45985395       0.23900412
O        4.59372000       1.54775000       8.26216000      -1.22797059       0.59505433       0.68046369
O        1.18307000       4.34130000       0.17778000       0.81428399       0.90335188       0.05398436
O        1.30944000       1.32167000       0.05839000       0.60803585       1.43335233      -0.22061442
O        4.49286000       4.36538000       8.46007000      -0.57556873       1.03569303       0.06072366
Zn       4.16771000       1.60105000       1.92371000       1.10051246      -0.56172307      -0.14066993
Zn       1.59899000       4.50033000       6.58921000       0.44201890      -0.36101208      -0.68446318
Zn       1.27627000       1.58372000       2.20527000       0.88582343      -0.46332355      -0.15883293
Zn       4.59258000       4.40213000       6.24763000      -0.97746906      -0.52973695       0.28652900
Zn       0.08061000       1.58561000       5.35461000       0.95661321      -0.65019906       0.69602979
Zn       0.02113000       4.49788000       3.06569000       0.49788776       0.38372772      -0.00351284
Zn       3.04523000       4.33877000       1.25891000      -0.68141561       0.30532089      -1.01975128
Zn       2.82887000       1.25072000       7.26190000      -0.23904542       2.23468306       1.26291887
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.78351999 magmom=8.0001345 free_energy=-157.80211063 stress="-0.019499302314373156 0.016141571137822962 0.011990777565089783 0.016141571137822962 -0.021422112097018563 0.006601311011965055 0.011990777565089783 0.006601311011965055 -0.036838507979556706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81379000       0.05576000       0.05543000       0.38770013      -1.62614059      -0.98149515
Cr       5.80037000       3.00294000       0.03338000       0.73340137      -0.37108767      -1.48398207
Cr       2.91066000       2.84118000       4.32105000       0.97341701       1.85957788       0.02717860
Cr       3.02179000       5.85904000       4.17962000       0.35966783      -1.15895059      -0.85341116
O        5.72243000       0.11638000       1.87550000       0.11034497       1.09200417       0.72764361
O        5.86627000       5.80530000       6.60561000       0.98538139      -0.07726923      -0.55393571
O        5.64276000       2.95844000       1.88551000       0.61706507      -1.30047000       0.78761633
O        0.03548000       3.06548000       6.62052000       0.68205996       0.34166191      -0.11064841
O        2.91750000       3.29133000       6.22803000      -0.07036528      -2.70877939       0.18535754
O        2.85806000       2.68578000       2.37229000      -1.15463324       1.10228940       0.05427370
O        2.93303000       5.80295000       6.03256000       0.03037994       1.08590101       1.06058070
O        3.01122000       5.83134000       2.32290000       0.17195027       0.79872165      -0.15016665
O        1.67653000       4.46293000       4.10816000       0.14871123      -1.03695935       0.20219256
O        4.34267000       1.56224000       4.36034000      -0.84149723      -0.68647978      -0.21922443
O        4.34316000       4.38487000       4.22427000      -0.41631190      -0.00797873      -0.47240827
O        1.63767000       1.26837000       4.10518000      -0.56086877       1.41261060       1.18257671
O        4.62534000       1.32227000       8.06346000      -0.44844101       1.84396152       2.24136112
O        1.21564000       4.50833000       0.24733000       0.45684297      -0.44020910      -0.56815565
O        1.35858000       1.44022000       0.01938000      -0.71876391       0.60418153       0.39505020
O        4.49627000       4.36603000       0.12905000       0.55047645       0.81611220      -1.70473221
Zn       4.23098000       1.56680000       1.93216000       1.11881741      -2.09096708       0.37350132
Zn       1.54509000       4.55357000       6.68860000      -0.44012400      -0.14294435      -0.68298498
Zn       1.27227000       1.56501000       2.13998000      -0.02323489      -0.71709542      -0.12801994
Zn       4.52058000       4.42272000       6.21012000       0.09088900       0.34558327       0.38050685
Zn       0.21276000       1.61061000       5.40332000      -0.73207518      -0.99980268       0.02796536
Zn       0.07684000       4.48262000       2.99969000      -0.29884970       0.09129796       1.02539811
Zn       3.03780000       4.17222000       1.24482000      -1.19005054       1.41395052       0.16186017
Zn       2.88818000       1.39043000       7.33993000      -0.52188937       0.55728032      -0.92389824
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.69622658 magmom=8.0000007 free_energy=-157.69773125 stress="-0.02410288752105101 0.009054955022846381 0.005828036752488356 0.009054955022846381 -0.029562235570726413 0.014209899211131968 0.005828036752488356 0.014209899211131968 -0.0723324022554605" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01871000       5.84528000       0.08131000      -1.06962578       2.32439394      -1.02085855
Cr       5.85034000       2.97185000       8.46347000      -0.22502185      -0.00740389       0.70820201
Cr       2.94715000       2.97350000       4.31647000      -1.10472394      -2.45909976      -1.66897894
Cr       2.93744000       5.82570000       4.19382000      -1.10542334       1.53881466      -1.18084934
O        5.72324000       0.06409000       1.87511000       0.78673586       0.24483728       0.87566072
O        0.11634000       5.89500000       6.71811000      -1.14740087       0.50625012      -1.49890624
O        5.69422000       2.89802000       1.81298000      -0.15078038       0.46614968       0.91702313
O        0.03796000       3.11561000       6.64015000      -0.23759984      -0.02966698      -1.49932594
O        2.80294000       3.08420000       6.16387000       0.47657026       0.70039636       0.54544827
O        2.71859000       2.72863000       2.39662000       1.01706426      -0.22073155      -0.29902315
O        2.80424000       0.06303000       6.01287000       0.99129891      -0.65519991       1.84197123
O        2.95949000       5.87537000       2.38590000      -0.11394728      -0.18959086      -1.98855970
O        1.68846000       4.40304000       4.03539000      -0.01308727      -0.33677507       1.12284439
O        4.10689000       1.48142000       4.08402000       0.67876619       0.37453286       1.45029436
O        4.26851000       4.34772000       4.13240000       0.78133885       0.49753975       0.88265533
O        1.44272000       1.34940000       4.11856000       1.57356426       0.16606811      -0.63072169
O        4.57967000       1.47042000       8.35166000      -0.47243888       0.11073340       0.56584646
O        1.33058000       4.50397000       0.23167000       0.64333639      -1.09154436      -0.25165907
O        1.25511000       1.63336000       0.02876000       1.12830083      -1.25018637      -0.41933065
O        4.63600000       4.47679000       8.47734000      -1.64501983      -0.67286293      -0.07726185
Zn       4.34071000       1.43199000       1.95771000      -1.60328251       0.29767125       0.71190128
Zn       1.48576000       4.58995000       6.74543000       1.71091310      -0.87447121      -1.52335659
Zn       1.27489000       1.50706000       2.07265000       0.61060343      -0.75072631       1.12020302
Zn       4.44464000       4.45454000       6.19441000       0.11322410       0.54677132       0.38776273
Zn       0.31042000       1.58465000       5.48124000      -1.49599663      -0.27719598       1.16991344
Zn       0.11669000       4.47292000       2.97704000      -0.69908596      -0.83843298       0.50940331
Zn       2.97444000       4.08638000       1.23047000       0.69676053       2.44688870      -0.52016262
Zn       2.92211000       1.57346000       7.37751000      -0.12504260      -0.56715925      -0.23013533
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.66134151 magmom=7.9981211 free_energy=-157.67773375 stress="-0.02315782447972168 -0.0047500550446179625 -0.003618011562985853 -0.0047500550446179625 -0.0374688601747446 0.016742964003934616 -0.003618011562985853 0.016742964003934616 -0.04234550842223849" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04634000       5.82802000       0.02324000      -0.93409567       1.82391951       0.59341600
Cr       5.87517000       2.95253000       8.42763000      -0.54323430       0.71385081       0.93404500
Cr       2.94497000       2.98328000       4.23145000      -0.72928718      -2.18043167       0.26991338
Cr       2.82106000       5.86527000       4.13523000       0.35111764       0.67709517       0.69550792
O        5.85820000       0.08392000       2.02442000      -0.19130658      -0.40660915      -1.12254278
O        0.02462000       0.09005000       6.60156000      -0.51062072      -2.02225280       0.42900362
O        5.75192000       2.90128000       1.91257000       0.14457230      -0.17859827      -0.70280939
O        0.00418000       3.16504000       6.47381000      -0.20958805       0.25355287       0.85530316
O        2.78442000       2.99624000       6.08290000       0.49389987       1.33626487       0.14255042
O        2.79736000       2.74563000       2.39728000       0.37495554      -0.10802593      -1.15867495
O        2.86187000       0.09008000       6.20431000       0.20734904      -1.10106561      -0.83541792
O        2.87856000       5.88382000       2.24771000      -0.26866421      -0.41819866      -0.07462394
O        1.68972000       4.32344000       4.16787000      -1.07540627       1.45926610      -0.07716219
O        3.95427000       1.43899000       4.11272000       2.28443581      -0.21414585       0.82984542
O        4.23896000       4.40530000       4.17954000       0.42808008       0.39558781       0.10268477
O        1.56595000       1.45854000       4.10243000      -1.03371934      -0.07162259       0.82325140
O        4.50900000       1.65920000       0.17527000      -0.36603465      -1.07116843      -2.60651050
O        1.42492000       4.34623000       0.12644000      -1.54153288       0.42676898      -0.31375589
O        1.31296000       1.58144000       8.47092000      -0.19624477      -0.68097544       0.15663105
O        4.50939000       4.49828000       8.31692000       0.24743625      -0.81754719       0.95867744
Zn       4.36724000       1.31826000       2.03294000      -0.92621405       0.59307433       1.42606503
Zn       1.50194000       4.58610000       6.71577000       0.90878838      -0.01766683      -2.09158617
Zn       1.30537000       1.42375000       2.05404000       1.26770452       0.75124437       0.67957008
Zn       4.38606000       4.51336000       6.21051000       0.05390991       0.61827686       0.35749206
Zn       0.33469000       1.54649000       5.59105000       0.26866594       0.65407418      -1.63014799
Zn       0.12009000       4.41951000       2.98714000      -0.55355040      -0.59568822       1.30373109
Zn       2.95966000       4.13064000       1.19292000       1.36134804       1.51447057      -0.36875332
Zn       2.94683000       1.70691000       7.40883000       0.68723577      -1.33344983       0.42429722
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.9204604 magmom=8.0001846 free_energy=-157.93145309 stress="-0.027397180479441934 -0.010195658198934069 -0.0023581054366612316 -0.010195658198934069 -0.023769759404543175 -0.0014988912762944246 -0.0023581054366612316 -0.0014988912762944246 -0.030838119960413298" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00372000       5.89354000       8.47530000      -1.64620390      -0.24776872      -0.15093612
Cr       5.84116000       2.96874000       8.46033000      -1.34977960      -0.44951103      -0.61722905
Cr       2.93833000       2.91940000       4.14823000       0.35590801       1.62366800       0.92127219
Cr       2.74581000       0.01702000       4.11320000       2.47345210      -1.71616290       1.37738205
O        0.05184000       5.89362000       1.84748000      -1.43899854       0.13083018       0.93567890
O        5.71017000       5.83277000       6.63603000       1.80293853       1.45822191      -0.85013431
O        5.84379000       2.87319000       1.84104000       0.28350690      -0.87345797       0.46650926
O        5.81090000       3.21437000       6.48122000       0.30380084      -0.98094208       0.66761505
O        2.85859000       3.13586000       5.96875000       0.06679563      -1.19093511       1.99835163
O        2.98447000       2.74623000       2.27962000      -0.46753828      -0.21918465      -0.10520378
O        2.94752000       5.84398000       6.21769000      -1.29926658       2.12871960      -0.40086832
O        2.75804000       5.81926000       2.17161000       0.38994595       1.00559272       1.11030450
O        1.51126000       4.46266000       4.30940000       0.74415406       0.20317396      -0.56715885
O        4.08341000       1.40889000       4.35709000       0.50651415      -0.25351552      -0.95267447
O        4.21431000       4.48702000       4.19786000      -0.29580327      -0.45660505      -1.13767282
O        1.60375000       1.52069000       4.23173000      -1.18895346       0.07967598      -0.65396105
O        4.49398000       1.64511000       0.01420000       1.21255687      -1.11705807       0.49448350
O        1.18428000       4.32781000       8.49117000       1.89212814       0.76209885       0.73828372
O        1.28887000       1.36718000       8.40363000       0.39759512       1.37192630      -0.18294467
O        4.47523000       4.42069000       8.38250000       0.30789360       0.04977260       0.63334188
Zn       4.33797000       1.23675000       2.17858000       0.68363615       0.28267005      -0.30650882
Zn       1.57136000       4.57473000       6.56395000      -1.08526535      -0.47825040      -1.04594423
Zn       1.40142000       1.37827000       2.06659000       0.06680012       1.00796173      -0.19793594
Zn       4.33086000       4.59818000       6.24850000       0.71980104      -1.56891030      -0.30694392
Zn       0.35505000       1.53351000       5.65032000      -1.18194103       0.00939301       0.04249435
Zn       0.09157000       4.32933000       3.06019000      -1.13839172       0.34272549       0.38239602
Zn       3.01465000       4.26534000       1.13405000      -0.17907258      -0.05872255      -0.65729962
Zn       3.00072000       1.76307000       7.44488000      -0.93621290      -0.84540604      -1.63469708
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.54316072 magmom=7.9998282 free_energy=-157.55737468 stress="-0.030085693864345273 0.001435358424373783 0.0067635305055126676 0.001435358424373783 -0.031451837847214704 0.004219212078269268 0.0067635305055126676 0.004219212078269268 -0.0377969404145733" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78184000       0.03363000       8.42642000       2.08568587      -1.85767720       0.86977282
Cr       5.75221000       2.96910000       8.47450000       2.73176543      -0.96012078       0.38679616
Cr       2.97363000       2.92009000       4.13055000      -0.48223270      -0.03058918       0.92026152
Cr       2.79880000       5.90677000       4.18860000       0.88523348       1.38596403       1.14107044
O        5.72664000       5.80834000       1.75617000       0.37631389       0.39871597       1.86821826
O        5.79687000       5.84995000       6.62012000      -0.09476781      -1.07849521      -1.39967400
O        0.08252000       2.69347000       1.79895000      -0.35520514       0.83707365       1.38097287
O        5.80772000       3.09764000       6.66601000       0.11949673       0.63796742      -1.10913414
O        2.96634000       3.09758000       6.12903000      -0.04119675       1.16602354      -0.40174455
O        3.06452000       2.74001000       2.17454000      -0.38128509       0.10091619       0.09722356
O        2.82045000       0.13346000       6.10204000       0.54326082      -0.37073493       0.55032112
O        2.73240000       5.89111000       2.32190000       0.38697165      -0.57799606      -0.70757764
O        1.46371000       4.63016000       4.32309000      -0.04482406      -1.39969570      -0.45893365
O        4.25583000       1.41765000       4.40691000      -0.48253741      -0.06571884      -1.36746137
O        4.09439000       4.46750000       4.01829000       1.29444824      -0.02066726       0.77650238
O        1.54005000       1.55537000       4.24177000       0.41940526      -0.11726168      -0.74895473
O        4.64960000       1.40411000       8.37531000      -2.53162796       1.34247048       0.33235505
O        1.18944000       4.48139000       0.01432000       0.97960246      -0.48381403      -0.13590128
O        1.23891000       1.37446000       8.31327000       0.81416080       1.12523197       0.57106566
O        4.57310000       4.34369000       0.06471000      -1.08774803       1.08412679      -1.37633266
Zn       4.33953000       1.17640000       2.31938000       1.30512826       0.96936997      -0.13840527
Zn       1.59091000       4.53892000       6.35327000      -1.43203248      -0.57279994       1.15717759
Zn       1.50793000       1.39191000       2.06802000      -1.25493813       0.63065440      -0.72165363
Zn       4.30340000       4.62055000       6.27514000       0.38858457      -0.49290504      -0.25315928
Zn       0.31956000       1.52972000       5.70332000      -0.54938284       0.13851607      -1.15150670
Zn       0.00940000       4.24860000       3.15548000      -0.60455125       0.17926875      -1.04963910
Zn       3.04958000       4.41121000       1.05345000      -2.14848071      -0.41040157       0.96197318
Zn       3.02155000       1.76268000       7.40344000      -0.83924711      -1.55742183       0.00636741
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.45625458 magmom=7.9998044 free_energy=-157.47066754 stress="-0.024308666282093837 0.005278557351421814 0.0005020591984411511 0.005278557351421814 -0.02384840680106871 -0.007894627412353764 0.0005020591984411511 -0.007894627412353764 -0.0377844480715069" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81042000       5.89992000       8.44666000       1.07054358      -0.32725972       0.88378272
Cr       5.79220000       2.93165000       0.03023000       0.82652498       0.05079310       0.11506178
Cr       3.00469000       2.90339000       4.15907000      -1.82018579       1.30404123      -0.33519806
Cr       2.90775000       0.03364000       4.32565000      -0.82411049      -0.22034924      -2.58350881
O        5.60387000       5.78119000       1.91032000       1.78921993      -0.17718385      -0.98584708
O        0.00395000       5.71130000       6.43504000      -0.70846543       0.67022138       0.49053451
O        0.07256000       2.69745000       1.92827000      -0.57098499       0.30876416      -0.27143126
O        5.85048000       3.07296000       6.68893000       0.19200144       0.62718342      -0.97553194
O        3.05464000       3.22012000       6.15072000      -0.76642844      -0.70108746      -0.33200947
O        3.05778000       2.79968000       2.21412000      -0.02857178       0.26469185      -0.00876913
O        2.76489000       0.29900000       6.07603000       0.32527523      -1.56308909       1.18211034
O        2.79371000       5.89221000       2.37779000      -0.08395489       0.45850792      -0.41934867
O        1.50557000       4.51086000       4.23002000       0.60676405      -0.71263337      -0.03273827
O        4.28407000       1.53417000       4.23902000       0.63616164      -0.43642513       2.30108071
O        4.06350000       4.40608000       4.00174000       0.90512965       1.00491997       1.26270946
O        1.62880000       1.59758000       4.13262000      -0.27586627      -0.50581837       1.07802956
O        4.50221000       1.39947000       8.34799000       1.46964475       0.16007488       1.03363351
O        1.36717000       4.54110000       8.49060000      -1.33813026      -0.27414346      -0.45177703
O        1.25204000       1.54415000       8.32626000       0.08899097      -0.74830397       0.82872827
O        4.58926000       4.40998000       8.47194000      -0.93607903      -0.05626766      -0.30294688
Zn       4.40273000       1.17222000       2.43099000       0.49076886       1.37454209      -2.32207866
Zn       1.52633000       4.47597000       6.20589000      -1.01285735      -0.36987411       1.25545897
Zn       1.55420000       1.43392000       2.03242000      -0.63702877      -0.07335426      -0.54950367
Zn       4.30416000       4.60862000       6.28916000       1.22761738       0.08086899       0.61198572
Zn       0.24695000       1.53417000       5.69627000      -0.13948101      -0.35481927      -1.46910185
Zn       5.78818000       4.18150000       3.18590000       0.75650218       0.59926110      -0.91385378
Zn       2.97684000       4.52996000       1.02539000      -0.10256768      -0.90388803       0.80899310
Zn       2.99126000       1.68656000       7.35010000      -1.14043246       0.52062692       0.10153591
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.85703252 magmom=8.0000815 free_energy=-157.86522917 stress="-0.024110126273538993 0.009227342015899675 0.004882685496992118 0.009227342015899675 -0.0370825392585831 -0.010404019022370196 0.004882685496992118 -0.010404019022370196 -0.037115130833895144" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04209000       5.80419000       0.05319000      -1.70196963       1.54223427      -1.47143253
Cr       0.00665000       2.89740000       0.09308000      -2.07516584       2.08002323      -2.95798797
Cr       2.95627000       2.94065000       4.14685000       0.93866837       1.04579462       0.63235789
Cr       2.97085000       0.07449000       4.34209000      -0.79849482      -0.32311157      -0.65319688
O        5.85289000       5.75094000       1.86723000       0.09253674       0.58428092       0.86438947
O        5.87010000       5.70961000       6.35991000       0.58976775       1.47070035       1.10919930
O        5.79421000       2.78519000       1.92698000       0.56164157      -0.94496523       0.63442821
O        0.03933000       3.12098000       6.58744000      -0.43741361      -1.08536375       0.73985243
O        2.98081000       3.22087000       6.04903000      -0.18119133      -1.24409138       1.52428721
O        3.03391000       2.95033000       2.35507000       0.00216458      -0.33797563      -1.64780998
O        2.80842000       0.10561000       6.15903000      -0.10643538      -0.80445422       0.46029610
O        2.86422000       0.06990000       2.40128000       0.62991641       0.38088638      -0.56915908
O        1.70490000       4.25876000       4.09400000      -1.95871259       1.75283958       0.16867336
O        4.33293000       1.59928000       4.44494000      -0.19504944      -0.70898337      -0.75167142
O        4.16631000       4.53406000       4.28073000       1.39568572      -0.14841640      -0.77177744
O        1.70843000       1.54451000       4.23310000      -1.17032989      -0.79025183      -0.12803098
O        4.56666000       1.54425000       0.01424000      -0.18366504      -1.00947650      -0.42679951
O        1.30741000       4.50379000       8.38787000       0.67126852      -1.03400780       0.74590992
O        1.24667000       1.54305000       8.48549000       1.83872819      -1.51732629      -0.27039989
O        4.52399000       4.51381000       8.31835000      -0.28200480      -0.55975334       1.77118446
Zn       4.50871000       1.24005000       2.43675000       0.28443966       0.48549305      -0.98644664
Zn       1.39896000       4.38710000       6.12211000       0.33358840       0.59630958       0.55748764
Zn       1.56454000       1.47872000       1.96874000       0.01007883       0.24641877       0.85051399
Zn       4.35982000       4.59222000       6.32700000      -0.32666422      -0.94289477       0.29432211
Zn       0.15920000       1.52346000       5.60104000      -0.11945790      -0.08239754      -0.77628435
Zn       5.71268000       4.15215000       3.16602000       0.71931772       1.37534779       0.50498960
Zn       2.87171000       4.61057000       1.04817000       0.93371823      -0.79669872       0.15538072
Zn       2.90843000       1.61936000       7.30675000       0.53503379       0.76983980       0.39772425
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.9030427 magmom=7.9999913 free_energy=-157.91054261 stress="-0.013318227636691778 -0.004667073874955397 0.008732801613977964 -0.004667073874955397 -0.019124215933634475 -0.011156713852855143 0.008732801613977964 -0.011156713852855143 -0.02987381121945279" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06335000       5.76239000       0.08203000      -0.49968740       2.70117253      -0.96146043
Cr       5.87957000       2.94587000       0.00882000      -0.51715439      -1.51098410       0.28715981
Cr       2.91871000       3.00365000       4.16018000       0.62111722      -0.00485589       1.01380390
Cr       2.99311000       0.09648000       4.31529000      -0.94480756      -1.23821055       0.50269414
O        0.27177000       5.80813000       1.92742000      -0.93321226      -0.16967167       0.32516229
O        0.06866000       0.01714000       6.58792000      -0.13186840      -1.61027511       1.06772488
O        5.78254000       2.75152000       1.96203000       1.43397251       0.64486962       0.04549186
O        0.00517000       2.99443000       6.65169000      -0.73706051       0.49387951      -0.52230091
O        2.84166000       2.96817000       6.08972000       0.37014038       1.59608926      -0.43844657
O        3.04308000       3.05705000       2.34313000      -0.09892209      -0.78897761      -0.36571105
O        2.83755000       5.68221000       6.21956000      -0.23450174       1.26181850      -0.18885339
O        3.03948000       0.23640000       2.37435000       0.41669967      -0.69119376      -0.16597461
O        1.62505000       4.35282000       4.00865000       0.07556791       0.68260485       1.34033116
O        4.27630000       1.50738000       4.52789000      -0.16512664       0.70829380      -1.64498235
O        4.40711000       4.62970000       4.41053000      -1.49036536      -0.84018236      -0.61553426
O        1.69151000       1.45188000       4.34793000      -0.42332457       0.59902961      -0.88597562
O        4.70781000       1.53444000       0.10476000      -1.09196897      -1.07564623      -0.96784000
O        1.29841000       4.31995000       8.41178000       0.33757072       0.09980659       0.75416214
O        1.40630000       1.34750000       0.04769000      -0.26112202       0.70688425      -0.79311190
O        4.48448000       4.53245000       8.48060000       0.61076201      -0.86402689       0.21930101
Zn       4.62837000       1.32751000       2.37764000      -0.44195548      -0.36499329      -0.29122848
Zn       1.28317000       4.32985000       6.07567000       0.93642074       0.98003154       0.27434760
Zn       1.56956000       1.53147000       1.94924000       0.66055733       0.43625241       1.29353009
Zn       4.41796000       4.53957000       6.39062000      -0.23740346      -0.61663544       0.65829896
Zn       0.06776000       1.51179000       5.46665000       0.25565852      -0.13777209      -0.40904387
Zn       5.68207000       4.19632000       3.15707000       1.21649183       0.90977347      -0.74276591
Zn       2.80832000       4.64880000       1.08560000       0.70532378      -0.34696423       0.53960203
Zn       2.84576000       1.58340000       7.27826000       0.56819825      -1.56011673       0.67161949
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.07196439 magmom=8.0000571 free_energy=-158.07954094 stress="-0.013804278406557062 -0.007981238081988121 0.007350351657309616 -0.007981238081988121 -0.014728182163972318 -0.013615666423285759 0.007350351657309616 -0.013615666423285759 -0.03919661621241403" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03742000       5.82649000       0.09080000       0.75451049       0.11830725       2.48630134
Cr       5.82667000       2.93601000       8.45261000       1.37349137      -1.71310788       1.66171944
Cr       2.90785000       3.03858000       4.21361000       0.17031638       0.00654519      -0.55244560
Cr       2.97051000       0.05420000       4.32011000      -1.15719006       0.09298015      -0.80473196
O        0.32981000       5.86377000       1.98963000      -0.61462317       0.17443815      -0.42558123
O        0.12034000       5.83796000       6.86185000      -0.31441334      -0.39412944      -4.38852137
O        0.13769000       2.81036000       1.97748000      -0.97550276      -0.02059712      -0.51022814
O        5.70890000       2.94026000       6.61248000       0.24366233       0.36027771      -0.79147983
O        2.80820000       3.00462000       6.05057000       0.31908326       0.11788113       1.37070278
O        3.05318000       3.02139000       2.35709000      -0.15439260      -0.04326445       0.09370812
O        2.84294000       5.65749000       6.18294000       0.53348606       1.18883462       0.62698453
O        3.20325000       0.22585000       2.34464000      -0.99107048      -0.69748938       0.24632502
O        1.56307000       4.60346000       4.16486000       0.23521643      -1.34016344      -0.37704363
O        4.16596000       1.50333000       4.31010000       2.02723842       0.92863918       0.60477379
O        4.32376000       4.53919000       4.39788000      -0.40193724      -0.70910606      -0.38056427
O        1.65609000       1.51234000       4.28376000      -0.48166287       0.02519696      -0.24823178
O        4.71460000       1.33326000       0.00460000      -1.38758200       1.10984118       0.35854215
O        1.33000000       4.18901000       0.04865000      -0.60691587       0.64884027      -0.48889439
O        1.42870000       1.29968000       8.47445000      -0.65023952       0.97613441       0.82899167
O        4.60971000       4.41441000       0.20898000      -0.78079651      -0.06350569      -0.73025208
Zn       4.71935000       1.39399000       2.30166000      -0.32119591       0.18088181      -0.24865611
Zn       1.22917000       4.32955000       6.05775000       0.65585924       0.27490152       1.12089548
Zn       1.61073000       1.59166000       1.99737000       1.54288916      -0.75748174       0.38488088
Zn       4.44794000       4.46475000       6.47551000      -1.38510300       0.18738617       0.05088632
Zn       5.88138000       1.49743000       5.33452000      -0.04974223      -0.64861784       0.22734662
Zn       5.71460000       4.28673000       3.11452000       0.69732828       0.95167739      -0.21713171
Zn       2.79030000       4.66359000       1.14968000       0.82963750      -0.49858129       0.56936054
Zn       2.82918000       1.48801000       7.27033000       0.88964864      -0.45671876      -0.46765659
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.80632134 magmom=8.0001002 free_energy=-157.81789361 stress="-0.017405564104459065 -0.005078368111461585 -0.00036557055720083073 -0.005078368111461585 -0.03696540230404041 -0.013582513293156151 -0.00036557055720083073 -0.013582513293156151 -0.03827280089718308" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03377000       5.88451000       0.17258000      -0.32682071      -2.27908433      -3.16284138
Cr       5.82866000       2.85146000       0.02165000       0.35371083       0.37735839      -1.58232284
Cr       2.90341000       3.05731000       4.23870000       0.13843568      -1.64267814       0.62009633
Cr       2.90332000       0.00777000       4.29312000       0.93363131       2.16775237      -0.14223386
O        0.22310000       0.02507000       1.93517000       0.35616835       0.10176682       1.46978559
O        0.05823000       5.72832000       6.53529000      -0.77738292       1.23439101       0.65991640
O        0.19944000       2.87662000       1.90100000      -0.67898502      -0.30969925       1.11000743
O        5.62142000       2.94553000       6.45309000       1.29008292      -0.40749064       1.42708001
O        2.84111000       3.10970000       6.15246000      -0.61688963      -0.43102719       0.70720176
O        3.05025000       2.99291000       2.46082000       0.20208674       0.57824936      -2.08435960
O        2.97357000       5.88809000       6.16554000       0.25429141      -1.97969372      -1.22092673
O        3.16837000       0.11112000       2.39119000      -0.07490291       1.20741988      -0.00231567
O        1.60906000       4.60586000       4.21727000      -1.21233139      -0.99386119      -1.05563094
O        4.27930000       1.61564000       4.18810000      -0.95135873      -0.93475482      -0.02038935
O        4.13380000       4.38013000       4.31457000       2.18069091       1.50864066      -0.36598010
O        1.58993000       1.59042000       4.16683000       0.22881817      -0.61227519       0.60246079
O        4.56876000       1.27442000       8.42447000       0.01587843       0.55425679       0.50006105
O        1.26858000       4.22888000       0.05716000       0.65554881       1.69087583      -0.52756063
O        1.27377000       1.42745000       0.03654000       1.23340842       0.07310668      -0.51291027
O        4.67919000       4.30117000       0.28747000      -1.60029796       1.09916064      -0.69032508
Zn       4.77562000       1.46635000       2.21495000      -1.89353305       0.26109899       0.82969857
Zn       1.22003000       4.33390000       6.11109000       0.99107616      -0.92028168       1.35508713
Zn       1.72930000       1.61614000       2.07222000       0.27112759      -0.71230474      -0.12832833
Zn       4.40062000       4.40460000       6.55733000      -1.31724673       0.72243248      -0.20352571
Zn       5.82257000       1.44655000       5.23155000       0.64891570      -0.48753769       1.16141471
Zn       5.78168000       4.41479000       3.05416000      -0.32630404      -0.39942277       0.70988324
Zn       2.80759000       4.64019000       1.23767000       0.24674695      -1.84596030      -0.88188679
Zn       2.85565000       1.37399000       7.25193000      -0.22456529       2.37956173       1.42884424
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.7067226 magmom=7.9998509 free_energy=-157.72382734 stress="-0.012305976609592033 0.016085504129458337 -0.0033953610041343083 0.016085504129458337 -0.03515118775848761 0.012069547307677205 -0.0033953610041343083 0.012069547307677205 -0.02884183804712275" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01352000       5.83307000       0.08938000      -1.22253547       1.15976623      -0.34952158
Cr       5.84978000       2.79601000       0.01002000      -0.78514086       2.15731953      -0.49851285
Cr       2.92769000       3.00684000       4.28010000       0.31723754       1.37241037      -0.46446691
Cr       2.87969000       0.06030000       4.24719000       0.11894757      -1.10648891      -1.47442971
O        0.16412000       0.15216000       1.99819000       0.58359913       0.23276209      -1.23431975
O        5.74426000       5.79990000       6.31599000       0.87882308      -1.48010384       1.98966199
O        0.11969000       2.91393000       1.93370000       0.93118058       0.28874738      -0.51234067
O        5.78854000       2.87783000       6.62292000      -0.39345931       0.03972651      -0.20828998
O        2.80689000       3.08824000       6.31145000       0.24492994      -0.17942000      -1.01143529
O        3.07838000       3.05551000       2.33044000       0.21801151      -1.40769129       0.47200003
O        3.13803000       5.86964000       5.93580000      -0.96096363       0.27207265       3.17920865
O        3.07806000       0.17572000       2.45988000       0.60446208      -0.83749596      -2.25063324
O        1.56993000       4.42186000       4.05997000       0.76372770       0.95004545       1.64341977
O        4.18504000       1.59293000       4.11625000       0.90416258      -0.72918485       0.96556933
O        4.23090000       4.45607000       4.13967000      -0.58373229      -0.24202393       0.74438012
O        1.61491000       1.53701000       4.18342000      -0.33128367       0.10177550       0.88542681
O        4.44322000       1.38565000       8.49261000       1.14819120      -0.20068818       0.41765979
O        1.25236000       4.52262000       8.45170000       1.25063518      -1.10944956       0.15742671
O        1.29028000       1.51456000       0.00671000       0.84585529      -1.27298308      -0.03065284
O        4.54826000       4.38952000       0.18612000       0.07753353      -0.05702209      -0.62877056
Zn       4.73301000       1.55069000       2.15695000      -2.06949062      -0.12947014       0.56254448
Zn       1.25085000       4.30594000       6.24521000      -0.09689777       0.55980788      -0.33086561
Zn       1.86480000       1.59965000       2.14152000      -2.36155829       0.26582245      -1.45326992
Zn       4.28658000       4.37856000       6.63071000       0.30484003      -0.09534250      -0.33289907
Zn       5.79026000       1.36743000       5.19002000       0.07325559       0.92306086       0.28757177
Zn       5.83563000       4.53003000       3.02695000      -0.50650533      -0.97794434       0.53774185
Zn       2.83886000       4.53158000       1.28801000       0.03647815       0.83241845      -1.24473508
Zn       2.88155000       1.35651000       7.28601000       0.00969656       0.66957332       0.18253176
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.34380409 magmom=8.0000452 free_energy=-157.3595265 stress="-0.02263297090922075 0.000986314579481848 -0.001851365505832252 0.000986314579481848 -0.034946264346338414 0.00857725394416141 -0.001851365505832252 0.00857725394416141 -0.04348931873391621" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81558000       5.83806000       8.44386000       1.91756699       1.80783157       0.40896612
Cr       5.83298000       2.82277000       8.48914000       1.57601019       1.13412130       1.38396686
Cr       2.98473000       3.02120000       4.29054000       0.15266287      -0.32002261       0.18258156
Cr       2.88706000       0.04168000       4.15287000       0.63248873      -0.96970576       1.15454099
O        0.20995000       0.29253000       1.83324000      -0.53214363      -1.10015960       1.12073620
O        5.70685000       5.67537000       6.49783000       0.43666273       0.66963778      -0.13572266
O        0.20303000       3.02134000       1.82878000       0.35401366       0.14342964       0.57796629
O        0.04368000       2.80468000       6.76497000      -0.73025645       0.10651790      -2.91002553
O        2.83123000       3.01041000       6.22317000       0.59036989       0.06592068      -0.05420207
O        3.17333000       2.89574000       2.31875000      -0.31919311       1.21962554       0.15166122
O        3.05285000       5.86071000       6.02262000      -0.86685964      -0.18999956       0.65697917
O        3.08626000       0.09419000       2.25735000       0.20457769       0.38611158       0.75264347
O        1.72242000       4.36912000       4.15906000      -1.85119732       1.23400587      -0.11802265
O        4.13790000       1.50121000       4.22597000       1.52171659       0.25439631      -0.08227175
O        4.23098000       4.54989000       4.10855000       0.44893439      -0.47229378       0.41525443
O        1.63445000       1.45156000       4.38645000      -0.18411866       0.27251001      -1.11313200
O        4.56521000       1.52679000       0.12331000      -1.00726791      -0.96873014      -1.36122005
O        1.40301000       4.67175000       8.38584000      -0.18870564      -1.54279060       0.70230988
O        1.38287000       1.39077000       8.45553000      -1.15678102       0.72033522       0.43032172
O        4.47631000       4.53320000       8.49078000       0.20904362      -1.13033103       2.11011620
Zn       4.58524000       1.63955000       2.12295000       1.07104798      -1.06839819       0.74881442
Zn       1.29091000       4.30211000       6.38704000       0.79423391       0.67051366      -0.82044086
Zn       1.87526000       1.58977000       2.13631000      -3.33801531      -0.63990723      -1.48880793
Zn       4.16874000       4.34712000       6.67413000      -0.11585906       0.00048370      -2.14079623
Zn       5.76961000       1.30828000       5.18530000       0.29206464      -0.15364147       1.29283673
Zn       5.86645000       4.60705000       3.02169000       0.26681957      -0.08881378      -0.09028569
Zn       2.87186000       4.43872000       1.27202000      -0.36850046       0.00903585      -1.27552280
Zn       2.91027000       1.39134000       7.34352000       0.19068478      -0.04968288      -0.49924502
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.45961059 magmom=8.0000235 free_energy=-157.46479903 stress="-0.019699483546477176 -0.0010326255785544417 -0.00942511685288474 -0.0010326255785544417 -0.022649187348571256 0.008253395536003568 -0.00942511685288474 0.008253395536003568 -0.057222373376177534" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.83824000       0.03840000       8.36227000       0.96974729      -0.85880819       3.46964299
Cr       0.01957000       2.90373000       0.01936000      -0.16279260       1.48641442      -2.02656744
Cr       3.04578000       3.04545000       4.29993000      -0.79544823      -1.54246090      -0.84419008
Cr       2.94039000       5.86798000       4.12599000      -0.19639877       1.78868831       1.32900630
O        0.13901000       0.22796000       1.81645000      -0.71737243       0.74763764       0.57431065
O        5.77385000       5.64457000       6.65846000      -0.77779459       0.88245850      -2.84793332
O        0.36735000       3.16784000       1.75258000      -0.48426276      -1.00465705       1.85403737
O        0.00655000       2.80023000       6.54538000      -0.15050761       1.25242853       0.84585593
O        2.96708000       2.91703000       6.06199000      -0.89663108      -0.37601013       2.21671190
O        3.13839000       2.92353000       2.43651000      -0.87863946       0.25656953      -0.90793613
O        2.75576000       5.82053000       6.22763000       0.93958846      -0.57725205      -0.61835586
O        3.14075000       0.05972000       2.23296000      -0.74571267       0.59200286       0.74804932
O        1.67200000       4.51239000       4.26885000      -0.67843142      -0.60463708      -0.58208058
O        4.24337000       1.44342000       4.31177000      -0.85370862      -0.00179277      -1.25730070
O        4.25740000       4.48844000       4.19746000       0.89091925      -0.05605925       0.12959571
O        1.67125000       1.43852000       4.37767000       0.31046851       0.12395136      -1.47735858
O        4.58488000       1.54738000       8.47621000      -0.74307889      -0.14376868       0.25888778
O        1.49544000       4.50729000       8.43348000      -1.77981664      -0.40139081      -0.24271904
O        1.25496000       1.43216000       8.47826000       1.42306391       0.26018653      -0.58897798
O        4.54273000       4.45535000       0.13798000       0.77186269      -0.42306603      -0.86295433
Zn       4.48327000       1.66309000       2.11552000       1.71805026      -1.61209210      -0.03971337
Zn       1.37431000       4.33311000       6.49617000       0.17391686      -0.49637568      -1.58464168
Zn       1.70543000       1.55064000       2.05088000      -0.86813389      -0.50530020       0.17782723
Zn       4.04894000       4.32460000       6.63050000       1.89847184       1.15236840       0.52614064
Zn       5.78102000       1.24431000       5.25409000       1.76296505       0.33897095       1.40704241
Zn       0.02597000       4.68416000       3.01054000       0.10380533      -0.64913287       0.51710526
Zn       2.88970000       4.35383000       1.17908000       0.19886701       0.55909596       0.16827575
Zn       2.94810000       1.42969000       7.38515000      -0.43299677      -0.18796919      -0.34176016
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.75508739 magmom=7.9997789 free_energy=-156.76960725 stress="-0.02512715949499892 -0.006627395745356765 -0.0017887727250501147 -0.006627395745356765 -0.04011462785414276 0.019492647985592176 -0.0017887727250501147 0.019492647985592176 -0.030701367908763336" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03468000       0.11097000       8.42894000      -1.22754731      -1.43082337      -0.22363599
Cr       0.09617000       3.05407000       8.43207000      -2.78796761      -4.17600689       0.32886825
Cr       3.05073000       2.99165000       4.28483000      -0.95557467      -0.77939370      -0.48027890
Cr       2.97892000       5.85669000       4.18338000      -0.73155187       0.30863916       0.94942818
O        5.82873000       0.26432000       1.87379000       0.59257796      -0.33872580      -0.08149227
O        5.70188000       5.75954000       6.52019000      -0.03292782      -1.60340168       1.59745084
O        0.35411000       3.08917000       1.92554000      -1.70397432      -0.71636218      -0.39235678
O        5.82031000       3.01531000       6.51711000       0.44264530      -0.20505285       0.32598966
O        2.96757000       2.80112000       6.16426000      -0.68887534       1.55312224      -0.81480338
O        2.91888000       3.03306000       2.43883000       1.06702487      -1.20632161      -0.41259506
O        2.66997000       5.73369000       6.28441000       1.40992171       1.13415672      -0.42810590
O        3.05109000       0.13446000       2.38671000      -0.53696976      -1.15213154      -2.27730215
O        1.56248000       4.55326000       4.26348000       1.52603230      -0.39807736       0.38090594
O        4.21689000       1.43422000       4.19346000       1.51329561       0.15648981       0.94087577
O        4.37435000       4.40757000       4.32232000      -0.89160047       0.16353901      -0.29047263
O        1.76435000       1.43862000       4.09972000      -1.57726887       0.49408794       1.21856169
O        4.55397000       1.48589000       8.39206000       0.58537234       0.61440776       1.29613938
O        1.29417000       4.32905000       8.48378000       3.26612624       3.59886808       0.16572335
O        1.29292000       1.56185000       8.41046000       0.80480154      -0.05436711       0.02154915
O        4.73345000       4.29939000       0.18116000      -2.33528732       1.99882135      -0.46180827
Zn       4.47880000       1.61055000       2.10866000      -0.38706890       0.94097426      -0.10671678
Zn       1.45166000       4.33669000       6.51923000      -1.72047949      -0.56018700      -1.98050142
Zn       1.48790000       1.48749000       1.98082000       1.11705107       0.23414850       1.37875583
Zn       4.02794000       4.35852000       6.59075000       2.72539331       0.54705233      -0.14664272
Zn       5.87257000       1.21480000       5.37968000       0.55372552       2.37412190      -1.54769061
Zn       0.07086000       4.71659000       3.02880000      -0.24654688      -1.40806258       0.70080691
Zn       2.91440000       4.29712000       1.08063000       0.38226898       1.30089633       0.25786769
Zn       2.95874000       1.44739000       7.40016000      -0.16259610      -1.39041172       0.08148021
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.3182645 magmom=7.999883 free_energy=-158.32972714 stress="-0.01879268544997608 0.005444936873216918 0.0027510276787082177 0.005444936873216918 -0.015403418524280591 0.0034890571660000595 0.0027510276787082177 0.0034890571660000595 -0.02872278660951985" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04178000       0.11690000       8.47498000       0.09581900      -1.47584613       0.05081828
Cr       0.06135000       3.04891000       8.38690000      -0.37146090      -0.02821168       3.35618294
Cr       2.99860000       2.91309000       4.23822000       0.14154411       0.32710949      -0.36154606
Cr       2.96773000       5.86070000       4.26465000       0.95542335       1.18872630      -1.57931174
O        5.77220000       0.17819000       1.82324000       0.22418036      -0.95448295       1.20557389
O        5.64949000       5.71206000       6.71700000       1.18318317       1.54094025      -1.93804830
O        5.86205000       2.89086000       1.96618000       1.00343247       1.66835812      -0.48744900
O        5.79552000       3.12908000       6.61195000      -0.04982773      -1.36277851      -2.06792093
O        2.83352000       2.94523000       6.12737000       0.44899081      -0.30098438       0.82044487
O        2.92107000       2.88036000       2.36653000      -0.03782645      -0.05871744      -0.65302985
O        2.87222000       5.87140000       6.18806000      -0.58483936      -0.43159853      -0.37171193
O        2.86959000       0.00252000       2.26416000       0.32919068       0.53169837       0.91133882
O        1.72705000       4.47071000       4.28852000      -1.53342003      -0.48456135      -0.27387096
O        4.34229000       1.47674000       4.22857000      -0.30511128      -0.70408831       0.48208446
O        4.28573000       4.40561000       4.36324000       0.37168943       0.30994670      -0.78771422
O        1.66812000       1.45917000       4.11360000      -0.68429486      -0.40512464       1.24845881
O        4.68459000       1.52305000       0.03672000      -1.56866178       0.76686724      -1.11778609
O        1.38404000       4.61931000       0.06741000      -0.98783382      -0.76727876      -1.05671309
O        1.37053000       1.56555000       8.35452000      -0.75884677      -0.00349624       0.74596021
O        4.59012000       4.48239000       0.08047000       0.39752203      -0.25270164      -0.41049707
Zn       4.45065000       1.60804000       2.10744000      -1.60638685      -0.49999496       0.64712627
Zn       1.44919000       4.31932000       6.43595000      -0.26714094       0.97441981      -0.56306506
Zn       1.35224000       1.44558000       1.98782000       1.89885440       0.60125013       1.13838308
Zn       4.14700000       4.42023000       6.55368000       0.77019716      -0.51250228      -0.37889377
Zn       0.10653000       1.29299000       5.44220000      -0.26694028       0.76424283      -0.39704542
Zn       0.10217000       4.66019000       3.08353000      -0.33172748      -1.53270719       0.34089275
Zn       2.96401000       4.31384000       1.02079000       0.30834310       0.48786798       1.67156016
Zn       2.96960000       1.40116000       7.39801000       1.22594847       0.61364778      -0.17422106
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.41559488 magmom=7.9998792 free_energy=-158.43105316 stress="-0.012364942998673922 0.005785763791367389 0.0053038592372899014 0.005785763791367389 -0.011658407117857752 0.006418048207984437 0.0053038592372899014 0.006418048207984437 -0.0317610479827069" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02379000       0.07107000       0.02435000      -0.53993338       0.75041422      -0.55233849
Cr       5.86996000       3.02143000       8.47964000       0.40404696       1.39744709      -0.93461003
Cr       2.95713000       2.84576000       4.18628000       0.32781022       1.26320416       1.42150851
Cr       2.98572000       5.90776000       4.24297000       0.02201827      -0.89263938      -1.30326172
O        5.79184000       5.84388000       1.86809000      -0.36958556       2.32764851       0.04870283
O        5.83975000       5.87820000       6.66016000       0.04128610      -0.66139756      -0.60762601
O        5.70108000       3.01367000       1.85162000       1.10080402      -0.26791955       0.89972923
O        5.78004000       2.98926000       6.54715000       0.29483769       1.11711924       0.53292022
O        2.83193000       3.03742000       6.13555000       0.90404878      -0.70510419       0.55541167
O        2.88567000       2.75581000       2.26756000      -1.09129801       1.07624215      -0.22334699
O        2.97314000       0.03844000       6.04363000      -0.62293626      -0.87267086       1.54768107
O        2.78028000       5.88910000       2.32186000       0.64183242       0.73915663       0.41629379
O        1.70413000       4.33820000       4.25671000      -1.10377731       0.65865339      -0.20945544
O        4.35243000       1.45560000       4.35404000      -0.83039995      -0.00861957      -1.19465811
O        4.19195000       4.44995000       4.22692000       1.15029338      -0.25842841      -0.34555346
O        1.56527000       1.42502000       4.32010000       1.90830809      -0.10490653      -2.26803954
O        4.60314000       1.65609000       8.48811000      -1.08684050      -1.56722776       0.30327479
O        1.36510000       4.75055000       8.47843000       0.56879342      -2.42026434      -0.28082796
O        1.26493000       1.56303000       8.42521000       0.92747384       0.03875706       0.46580788
O        4.52620000       4.62623000       8.41769000       0.14271599      -1.07864905       0.54729561
Zn       4.35080000       1.57705000       2.13647000       0.57970752      -1.59940432      -0.03720075
Zn       1.41949000       4.35048000       6.32511000      -0.54137530       0.65578420       0.12004927
Zn       1.32332000       1.43270000       2.05487000       0.45565421       0.15135634       0.54006178
Zn       4.30093000       4.45322000       6.49309000      -0.04383140      -0.46379093      -1.40082711
Zn       0.19073000       1.41260000       5.48001000      -1.68556473       0.46405253       0.41811977
Zn       0.11484000       4.52387000       3.15469000      -0.46723657      -1.13036722       0.74842525
Zn       3.01782000       4.35954000       1.04981000      -0.61600415       0.28778527       1.01336877
Zn       3.02979000       1.38018000       7.38768000      -0.47084778       1.10376888      -0.22090483
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.61119429 magmom=8.000052 free_energy=-158.62578445 stress="-0.021678047662846037 0.0022203520347361693 -0.007415601623288898 0.0022203520347361693 -0.024963874032832227 -0.0009579316475318775 -0.007415601623288898 -0.0009579316475318775 -0.035719674196359366" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.88076000       0.04770000       0.02941000       0.38913384       0.70199605      -0.97924955
Cr       5.81678000       3.04892000       0.04040000       0.97206049      -0.15987409      -0.77934272
Cr       2.93386000       2.85119000       4.21816000       0.48806218       2.41790626       0.48061590
Cr       3.01647000       0.00874000       4.17497000      -0.30892363      -1.93276465       2.32093815
O        5.74748000       0.09714000       1.92198000       0.15666499      -0.07137268       0.56677433
O        0.15209000       5.89324000       6.53159000      -1.24273897      -0.20273579       0.59949411
O        5.82193000       3.12454000       1.81571000      -0.48269551      -1.37220381       0.90215549
O        5.81588000       3.04916000       6.62191000       0.00788479       0.07884879      -0.64608888
O        3.00383000       2.97564000       6.16768000      -0.55984113       0.32283270      -0.78380625
O        2.70150000       2.84601000       2.21648000       1.24740891      -0.09703012       0.62643767
O        2.94932000       5.83385000       6.07285000       0.20178554      -0.37295643       0.30035258
O        2.83181000       0.07891000       2.43589000      -0.24839553      -1.00934973      -3.06315190
O        1.61145000       4.31757000       4.22035000       1.14086214       0.53351256       0.95525868
O        4.20029000       1.43124000       4.26570000       2.15482287       0.31986083      -0.12439379
O        4.20870000       4.41353000       4.04166000       0.27572066      -0.57969136       0.89180167
O        1.73431000       1.42049000       4.19265000      -2.49489695       0.24702083       0.83043910
O        4.48039000       1.58136000       0.02402000       0.93541510      -0.34663635       0.95819401
O        1.33848000       4.47000000       8.36901000      -0.01564303       0.08210375       0.99184126
O        1.20746000       1.58421000       0.05021000       0.68293815      -0.57050513      -0.64931042
O        4.55945000       4.56368000       8.39015000      -0.50935053      -0.16246056       0.71593946
Zn       4.27224000       1.47189000       2.16112000       0.49049283       0.58288921      -0.93775857
Zn       1.37367000       4.41031000       6.23470000       1.33982829      -0.15728809       0.52767715
Zn       1.32417000       1.43216000       2.14353000      -0.23908060       0.31849711      -0.31242687
Zn       4.43374000       4.45739000       6.37075000      -0.76146725       0.31949203      -0.76204163
Zn       0.19955000       1.54872000       5.51409000      -0.24920124      -0.19711464      -0.95907560
Zn       0.09072000       4.35279000       3.23682000      -1.18422962       1.03464618      -0.93168476
Zn       3.03295000       4.41348000       1.13164000      -0.85270443       0.13681812      -0.18569038
Zn       3.05481000       1.41621000       7.35359000      -1.33391234       0.13555903      -0.55389824
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.11947661 magmom=8.0002949 free_energy=-158.13539519 stress="-0.028014972935747885 -0.0031564101949477156 0.0057939382022469225 -0.0031564101949477156 -0.037595452984405454 -0.012494549814367133 0.0057939382022469225 -0.012494549814367133 -0.04185395837102956" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00589000       0.04100000       8.48072000      -0.09126230      -0.38175199       0.89511826
Cr       5.83226000       3.06990000       0.06894000       0.32809301      -1.93276224       0.38681460
Cr       2.94043000       2.95366000       4.27054000       0.37617689      -2.54307485      -1.89383868
Cr       3.03502000       5.84182000       4.20446000      -0.97866686       1.88658014      -0.84391429
O        5.76345000       0.21451000       2.01769000       0.55579269      -2.16607488      -0.33187149
O        0.05691000       5.86402000       6.58135000      -0.35242246       0.85030327      -0.37232960
O        5.84393000       2.96392000       1.86171000      -0.27213018      -0.27112289       0.94858732
O        5.86076000       3.13260000       6.64253000      -0.24876813      -0.48395457      -0.86055117
O        3.07477000       2.95970000       6.04105000      -0.44315534      -0.12605787       1.74265180
O        2.75477000       2.92005000       2.34146000       0.41158906      -0.88404854      -0.04601952
O        2.96337000       5.68910000       6.12807000       0.48959187       1.08815438       0.91157536
O        2.85953000       0.02051000       2.19611000      -0.88616067       1.61170823       1.85925942
O        1.71627000       4.38712000       4.29085000      -1.91154684       0.13516611      -1.24099399
O        4.30212000       1.47582000       4.16872000       0.09713929       0.17958148       0.67115539
O        4.19926000       4.31756000       4.04343000       1.14196890       0.54831704       0.94209771
O        1.60805000       1.47342000       4.20977000       0.44958333      -0.04321097       0.64197654
O        4.57909000       1.43842000       0.15055000      -1.22647551       0.95756959      -1.95121089
O        1.28976000       4.24540000       8.46765000       0.85384043       2.07169972       0.26393616
O        1.22352000       1.51765000       0.01364000       1.10219290      -0.33627413      -0.62324952
O        4.53125000       4.45687000       0.02027000       0.26141306       0.68492850      -0.26056386
Zn       4.22087000       1.40017000       2.14086000       0.35294154       1.03316718      -0.25855776
Zn       1.39594000       4.45932000       6.18195000       0.63972061       0.08710390       1.66704983
Zn       1.31944000       1.44849000       2.21101000       0.66339255       0.35245299      -0.34143897
Zn       4.51972000       4.47543000       6.21360000      -0.86690744       0.20973143       0.61987663
Zn       0.18645000       1.66917000       5.49991000      -0.76966844      -1.42230365      -0.66480040
Zn       0.02106000       4.23968000       3.26910000       0.86678314       1.24541619      -1.00828689
Zn       3.00440000       4.46459000       1.20123000      -0.43623458      -1.83142319      -1.46977537
Zn       3.01210000       1.46194000       7.29336000      -0.10682051      -0.51982040       0.61730339
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.03036775 magmom=7.9997704 free_energy=-158.04700064 stress="-0.016715524457364496 -0.0013643951494614146 0.0006830761514005485 -0.0013643951494614146 -0.016502854614616532 -0.019047556120724042 0.0006830761514005485 -0.019047556120724042 -0.046374788793822355" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01415000       0.01231000       0.00568000       0.33470773      -0.39532768       0.31456062
Cr       0.00103000       3.02493000       0.13873000      -0.06757552      -1.35721692      -1.85269941
Cr       2.97352000       2.93638000       4.24623000      -0.14018536      -0.95932066       2.44949938
Cr       3.00308000       5.86588000       4.21081000      -0.61613963       1.95310900       1.30905383
O        0.01453000       5.77495000       1.97371000      -0.75481538       1.19370126      -0.76219863
O        5.71277000       0.10603000       6.63967000       1.27371566      -1.04333981      -0.46688936
O        5.76765000       2.69863000       1.97847000       0.20993058       0.22460121       0.22260472
O        0.00992000       3.16745000       6.57792000       0.55748210       1.00551818       1.03509950
O        3.02486000       2.95301000       6.08629000      -0.23417575       1.27943838       0.03286307
O        2.95284000       2.84911000       2.50610000      -0.61846801       0.95593687      -3.14326498
O        3.05145000       5.77096000       6.21218000      -0.89318294      -0.44876021      -0.50400461
O        2.73498000       0.15491000       2.34011000       0.88984670      -1.12120675      -1.03482090
O        1.60497000       4.50477000       4.15064000       0.59442774      -1.16169450       1.10372980
O        4.38593000       1.50753000       4.24901000      -0.90143062      -0.16142201      -0.16733022
O        4.27154000       4.37812000       4.24527000      -0.08191004      -0.04201848      -1.86609594
O        1.62465000       1.50054000       4.37203000       1.08029142      -0.17001812      -1.01750051
O        4.58837000       1.40962000       8.41113000      -0.33391603       1.03000359       1.34084850
O        1.33929000       4.38585000       0.18114000      -0.51437908       0.10306348      -1.02277800
O        1.33802000       1.38625000       8.29340000      -0.93897925       0.92038221       1.59186987
O        4.59808000       4.35866000       0.12131000      -0.14082111       0.31074644       0.10319722
Zn       4.19808000       1.37154000       2.08923000       1.94817592      -0.23255110      -0.60655282
Zn       1.47172000       4.51518000       6.21823000       0.17067663       0.03834210       0.86833651
Zn       1.33782000       1.47499000       2.27140000      -0.60690593      -0.63368469       0.07440056
Zn       4.57473000       4.51212000       6.06583000      -0.20996522      -0.06328419       2.66814784
Zn       0.11757000       1.71959000       5.44673000      -1.06153885      -1.43191553      -0.08023214
Zn       5.86239000       4.19146000       3.22884000       0.21721460       0.77436123      -1.20753392
Zn       2.93763000       4.44029000       1.21797000       0.27340842      -0.05731383       0.12415061
Zn       2.94690000       1.48848000       7.25306000       0.56451121      -0.51012948       0.49353943
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.45052351 magmom=7.9999978 free_energy=-156.45846305 stress="-0.04962713902309864 0.007582951244122911 -0.001309759631214811 0.007582951244122911 -0.051510147500961466 -0.011884608745877413 -0.001309759631214811 -0.011884608745877413 -0.049331804324129105" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03506000       5.88197000       0.05145000      -0.97276196       0.49732069      -2.03062894
Cr       0.05262000       2.90656000       0.11909000      -0.68398316       1.03992456      -1.00033247
Cr       3.01747000       2.85653000       4.30839000       0.42539883       4.80413246      -1.51568103
Cr       2.93359000       0.08127000       4.29485000       1.13332967      -3.61908926      -0.55317274
O        0.00626000       5.59719000       1.75596000      -1.06970912       2.26217533       3.41236568
O        5.74454000       0.08360000       6.66430000       0.95479773      -0.04448648      -1.21348913
O        5.73728000       2.50592000       2.10055000       0.68101677       1.61955014      -0.41180021
O        0.14548000       3.32663000       6.70824000      -0.36345642      -2.02041404      -1.33652124
O        2.91104000       3.16022000       6.13115000       1.11683215      -0.88293158       0.62099875
O        3.04411000       2.90111000       2.29530000      -0.94378720      -1.52921047       1.55841861
O        2.97039000       5.85428000       6.12400000       0.42320133       0.07918504       1.10404728
O        2.76388000       0.15279000       2.47334000       0.53993973      -0.36754947      -2.19755094
O        1.62076000       4.47115000       4.15604000       0.10062468      -0.50963071       0.60552838
O        4.24777000       1.47859000       4.35162000       1.28086004      -0.06305685      -0.16063618
O        4.26290000       4.53011000       4.12000000      -0.05517019      -0.77061838       0.41383017
O        1.83393000       1.49692000       4.40372000      -4.88472166       0.70827860       0.38052044
O        4.59954000       1.54748000       8.36252000      -0.93358038      -0.68055647       0.91265828
O        1.29214000       4.56025000       0.18010000       1.92472010      -2.23592395      -1.35576163
O        1.25401000       1.37030000       8.36052000       0.86183182       1.20528857       0.79286130
O        4.69249000       4.28593000       0.21612000      -1.04697548       0.28114296      -0.40431885
Zn       4.26807000       1.32244000       1.98835000      -0.53638703      -0.44550584      -0.58681294
Zn       1.56908000       4.58999000       6.32735000      -1.11253646      -0.13123495       0.65034876
Zn       1.33848000       1.47472000       2.33665000       1.29293192      -0.78090400      -0.31654933
Zn       4.62719000       4.55264000       6.03359000      -0.50386054      -0.37815842       0.92791310
Zn       5.85916000       1.69642000       5.39057000       0.76974636      -0.15254298       1.37213422
Zn       5.83502000       4.18448000       3.10036000       0.62949724       0.38986752      -0.05894526
Zn       2.87470000       4.38388000       1.22696000       0.51531513       1.05038677      -0.34965572
Zn       2.89331000       1.49726000       7.23451000       0.45688608       0.67456120       0.74023165
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.81013922 magmom=8.003637 free_energy=-157.82687264 stress="-0.019163955765793685 0.00044199768040954307 -0.003142972331905344 0.00044199768040954307 -0.032835210548592224 -0.00981920058984798 -0.003142972331905344 -0.00981920058984798 -0.028589077343500833" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02990000       5.83176000       0.03573000      -0.83826439       0.34899650      -0.20138530
Cr       0.04190000       2.85722000       0.01022000      -0.80142885       2.08839831      -0.14617288
Cr       3.04565000       2.98282000       4.31352000      -1.82192768      -0.30998672      -1.18377890
Cr       2.88581000       0.05456000       4.34443000      -0.76656881      -0.02920666      -2.11373380
O        5.72683000       0.02052000       1.92599000       2.00990067      -1.23405787       0.75318546
O        0.10482000       0.00816000       6.56278000      -0.70099993       0.03069599       0.02827676
O        5.83059000       2.63046000       2.09679000      -0.15318290      -0.27662385      -1.38827256
O        0.22021000       3.08897000       6.65908000      -0.89031826       0.12947697      -0.53321514
O        3.05119000       3.24375000       6.20563000       0.89646085      -0.46516926       0.26235905
O        2.93548000       2.74882000       2.34367000       0.08087008       0.19478293       0.55352308
O        2.96181000       0.04465000       6.19592000       1.14829454      -0.69388296       0.36267442
O        2.90531000       0.04419000       2.24622000      -1.29323812       0.64524139       1.28276171
O        1.71387000       4.35463000       4.29914000      -0.99169474       0.62258094      -0.66599826
O        4.21106000       1.46124000       4.40058000      -0.92775436       0.80107113      -0.74842627
O        4.16075000       4.55070000       3.97802000       1.59782614      -0.86638261       1.62752440
O        1.48692000       1.57938000       4.46929000       2.19288594      -0.44649644      -1.20366990
O        4.53176000       1.57894000       8.49157000      -0.36328791      -1.23401882      -1.74334261
O        1.39222000       4.43550000       8.40136000       0.01250589      -0.32949232       1.91158068
O        1.25471000       1.50720000       0.12670000       1.38797854      -0.94546203      -0.75176025
O        4.64700000       4.26548000       0.19480000       0.36974325       0.52674086      -0.39415087
Zn       4.32767000       1.25500000       1.86454000      -1.35364924       1.58014123       1.52775340
Zn       1.61852000       4.65401000       6.47298000      -0.38759436      -1.46616617      -0.43133357
Zn       1.39690000       1.43024000       2.38414000       0.35784912      -0.74350968      -0.22744646
Zn       4.65661000       4.57380000       6.08601000      -0.41256318      -0.48196140       0.47116683
Zn       5.74309000       1.65976000       5.40445000       0.75473202      -0.40655046       0.99741374
Zn       5.83483000       4.20454000       2.95345000       0.21982508       2.12459819       1.10564143
Zn       2.84843000       4.36598000       1.22575000       0.49854821      -0.69464722      -0.51834036
Zn       2.86521000       1.54391000       7.25511000       0.17505238       1.53089003       1.36716619
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.95070365 magmom=7.9998516 free_energy=-157.96962335 stress="-0.011879076440708979 -0.008155003518573376 -0.001751505423040561 -0.008155003518573376 -0.03351529407737068 0.0007949818599674827 -0.001751505423040561 0.0007949818599674827 -0.03827586995956745" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87831000       5.80271000       0.01364000       1.33827024       2.13873365       0.76615099
Cr       5.87059000       2.89481000       8.39512000       0.71109653      -1.07038447       2.03570354
Cr       2.97442000       3.08812000       4.25787000      -1.08416870      -2.02934931       2.12027500
Cr       2.83302000       0.02562000       4.28057000       1.12600745       0.87340594       0.67064359
O        0.02479000       0.09596000       2.11763000      -0.61204884      -0.24556072      -1.37761325
O        0.15422000       5.88446000       6.56018000      -0.46987743      -0.18589258       0.01974175
O        5.88104000       2.76127000       1.82329000      -0.36982289      -0.30401067       0.77992467
O        0.13532000       2.92349000       6.64343000       0.62240307       1.78505482      -0.91808534
O        3.31758000       3.16562000       6.23718000      -1.53471408       0.01650793      -0.71330881
O        2.88668000       2.69270000       2.53650000       0.61799440       1.44090332      -3.04507287
O        3.14506000       0.02487000       6.23335000      -0.93141256      -0.34943608      -0.52086380
O        2.83457000       0.01405000       2.30672000       0.74221489      -0.59373812       0.33859107
O        1.65630000       4.40192000       4.31357000      -0.71494873       0.38533116      -0.02491278
O        4.05595000       1.50368000       4.31533000       1.39752839      -0.17741542       0.17982692
O        4.23440000       4.46070000       4.15466000       1.08144853       0.66208861      -0.41276620
O        1.52694000       1.55084000       4.37192000      -0.04594646      -0.22026780       0.72957880
O        4.52083000       1.42591000       8.34141000       0.76854949      -0.17795410       0.80215828
O        1.39384000       4.29219000       8.48851000      -0.36009846       0.56815714       0.23274526
O        1.38751000       1.49751000       0.18256000      -0.58537058      -0.42741834      -1.11249654
O        4.69878000       4.35896000       0.09282000      -1.55834783      -0.46806425       0.35028163
Zn       4.31669000       1.26457000       1.82659000      -0.02327526       0.72840801       0.83695978
Zn       1.64538000       4.64504000       6.56664000       1.16700442      -0.89270899      -0.73472449
Zn       1.45959000       1.35812000       2.40530000      -1.69826657       0.92541008      -1.43695008
Zn       4.66041000       4.56949000       6.15637000       0.04638470       0.00914961       0.28166749
Zn       5.67580000       1.59534000       5.44757000       0.07977614      -1.39759005      -1.41547087
Zn       5.85252000       4.30766000       2.87626000      -0.16856551      -0.16135724       1.24437101
Zn       2.85280000       4.33382000       1.21188000       0.68447040      -0.51742053       0.11006267
Zn       2.84812000       1.64800000       7.32486000      -0.22628477      -0.31458160       0.21358259
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.87653337 magmom=8.0001603 free_energy=-157.87839994 stress="-0.005094092039568476 -0.0075957624534075344 -0.002539644042470352 -0.0075957624534075344 -0.031337500540314964 0.015401642053470164 -0.002539644042470352 0.015401642053470164 -0.03947480798241842" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02140000       5.86773000       0.03058000       0.73099335      -1.56027691      -0.37026608
Cr       5.86164000       2.86676000       8.40346000       0.52158774       0.80514788      -0.22076598
Cr       2.88223000       3.09356000       4.28602000       0.73112339      -0.91294823      -0.70673703
Cr       2.84795000       0.03920000       4.27071000       0.85321765       0.24264411       0.65288895
O        0.10497000       0.06592000       1.91539000      -0.96669182       0.39335723      -0.17816675
O        0.11361000       5.85959000       6.65021000       0.87106232       0.37659743      -0.61129556
O        5.84907000       2.80458000       1.68526000      -0.25973821      -0.58627034       2.84316813
O        0.14508000       3.09085000       6.58564000       0.28869202      -0.68266118      -0.76337135
O        3.23621000       3.08834000       6.12969000      -0.98516028       0.19925430       0.56736990
O        2.98169000       2.93024000       2.32501000      -0.43582204      -3.22733190       2.13611591
O        3.13072000       5.85068000       6.09290000      -0.41843756       0.60240041       1.16471400
O        2.90569000       5.80399000       2.45212000       0.57729590       0.80423080      -1.50214699
O        1.51634000       4.49383000       4.29999000       0.80910826      -0.94137830      -0.19459490
O        4.08976000       1.51184000       4.22320000       1.49092972       0.34337828      -0.44363459
O        4.39578000       4.42131000       4.23976000      -1.15225787       0.25755092      -0.59420005
O        1.66171000       1.46516000       4.40497000      -1.60981991       0.63533621      -0.12766822
O        4.67686000       1.30555000       8.30191000      -2.41719465       1.60878418       0.45277568
O        1.26325000       4.29362000       0.15602000       1.03348960       0.89921720      -1.26306683
O        1.35194000       1.38464000       0.00470000       0.12601735       0.39746632       0.26776851
O        4.60843000       4.44712000       0.05076000      -0.58659509      -0.40036685      -0.10121390
Zn       4.29082000       1.31957000       1.85534000      -0.10048941       0.50668808       1.09557334
Zn       1.72636000       4.59064000       6.59903000      -0.45865337      -0.59992034      -0.12324069
Zn       1.44404000       1.34083000       2.35840000       0.17055869       1.47817378      -0.64769668
Zn       4.65679000       4.55896000       6.23373000      -0.17103427      -0.71422390      -0.09624772
Zn       5.62147000       1.47658000       5.43053000       0.52781610       0.32493894       0.01914804
Zn       5.85856000       4.39201000       2.87988000      -0.22248127      -1.11783130       1.18144436
Zn       2.89060000       4.28414000       1.20648000       0.30159579       2.00106727      -1.78768111
Zn       2.82823000       1.72856000       7.39074000       0.75088787      -1.13302408      -0.64897239
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.1511575 magmom=8.000542 free_energy=-158.16826391 stress="-0.005010266643381544 -0.0008542645063167808 -0.0007467022764335672 -0.0008542645063167808 -0.01633066381091959 0.006818188649229852 -0.0007467022764335672 0.006818188649229852 -0.02867269139594725" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07968000       5.87636000       8.47993000      -2.36492763       0.31270016      -1.25927234
Cr       5.87574000       2.86394000       8.43877000      -0.55063777       1.42041936      -0.13938150
Cr       2.84850000       3.05250000       4.27936000       0.40301259      -1.36139847      -1.09426325
Cr       2.93458000       0.04023000       4.29980000      -0.28973240       0.28466964      -1.06961894
O        5.81480000       0.12509000       1.75117000       0.34909064      -0.60008244       2.26934897
O        0.20658000       5.88506000       6.62747000      -0.41668237      -0.57040070      -0.62109304
O        5.80238000       2.77073000       1.96639000       0.51041782       0.00316747      -0.92585616
O        0.19678000       3.13806000       6.44438000      -0.70943244      -0.83479569       0.80712993
O        2.91524000       3.07196000       6.12153000       1.48738937       0.08985461       0.13827547
O        2.96225000       2.68938000       2.34585000      -1.55562011       2.02506469      -0.38187855
O        3.00481000       0.01840000       6.11961000       1.03255494       0.20946991       0.85629679
O        3.07292000       5.83917000       2.38307000      -1.36364945       0.07196249      -0.14347681
O        1.56179000       4.48972000       4.23806000       0.55570853       0.01107869      -0.53991207
O        4.30320000       1.49252000       4.08430000      -1.18531390      -0.14370614       1.00247776
O        4.28834000       4.39702000       4.20600000      -0.34517346       0.68835398       0.61259096
O        1.59220000       1.49225000       4.41226000       0.21959999      -0.46460439      -1.07982961
O        4.53053000       1.48011000       8.36591000       0.03988265      -0.32388216       0.06739218
O        1.25385000       4.44546000       0.08087000       1.46838655      -1.18432644       0.36469439
O        1.29620000       1.37711000       8.37157000       0.07038850       0.70055878       1.36857858
O        4.45121000       4.42408000       8.46416000       1.61442381      -0.06669783      -0.78135119
Zn       4.26285000       1.40753000       1.94884000       1.49645663      -0.17238844      -0.00768115
Zn       1.79141000       4.49843000       6.61730000      -1.77497074       0.50046862      -0.23359180
Zn       1.42806000       1.40945000       2.26527000      -0.33871733       0.10240000       0.24153054
Zn       4.64132000       4.51253000       6.31416000      -0.40530886      -0.39797059      -0.41048973
Zn       5.60422000       1.36236000       5.40971000       1.45563946       1.15135248       0.16056883
Zn       5.85063000       4.41541000       2.95392000      -0.10643524      -0.02414632       0.64155729
Zn       2.95464000       4.31021000       1.13755000      -0.26269253       0.03138564       0.66972948
Zn       2.84549000       1.74665000       7.42402000       0.96634275      -1.45850690      -0.51247504
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.61858444 magmom=8.0002754 free_energy=-157.63056303 stress="-0.03112999181394621 0.00751020667995507 -0.00526429443577111 0.00751020667995507 -0.03444988958360913 0.011132405315647458 -0.00526429443577111 0.011132405315647458 -0.038799404018865585" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03707000       5.86950000       8.36316000      -0.71405978       1.26326165       3.16534891
Cr       5.85740000       2.93158000       8.45259000       0.47020195       0.56138876       0.22013101
Cr       2.84047000       2.94342000       4.20334000      -0.13581151       0.63341034       1.15195741
Cr       3.01162000       0.05775000       4.28244000      -2.33030457      -0.44339403       0.20991919
O        5.72303000       0.04934000       1.94216000       0.59135363       0.47428027      -0.98903707
O        0.22346000       5.80811000       6.52255000       0.00523311      -0.91061759      -0.87734644
O        5.83874000       2.79749000       2.03988000      -0.77753737       1.00194375      -0.90576918
O        0.08734000       2.95905000       6.58252000      -0.06093332      -0.13708238      -0.51367298
O        2.87119000       3.02034000       6.06942000       1.10563070      -0.10769623       0.37091651
O        2.71732000       2.74846000       2.42809000       2.10044695       1.70950814      -2.69788791
O        3.06015000       0.13567000       6.24416000       0.22521916      -1.31491650      -0.87224102
O        2.95530000       0.01441000       2.29024000      -0.28871436       0.41919345      -0.15414530
O        1.78099000       4.45952000       4.06542000      -2.13274797       0.70868059       0.56023593
O        4.26630000       1.43453000       4.14328000      -0.15310786       0.55727636       0.39668190
O        4.04470000       4.42633000       4.25763000       3.72634901      -0.66814640      -0.00169398
O        1.62079000       1.47223000       4.23598000      -0.61433851      -0.51169792       0.78903600
O        4.45904000       1.72582000       8.47136000       0.30012829      -1.83246496       0.44682835
O        1.38617000       4.44683000       0.04087000      -0.40322982      -0.44879580       0.28499765
O        1.21060000       1.57200000       0.02411000       1.32588076      -1.12517354      -0.08848000
O        4.59095000       4.34253000       8.28996000      -0.82350070       1.03545908       2.07978831
Zn       4.29589000       1.50850000       2.06624000       0.51654166      -0.49640412      -0.43902560
Zn       1.77002000       4.42552000       6.61822000      -0.76202770       1.08989248      -0.79010335
Zn       1.38052000       1.47917000       2.15696000      -1.08136423      -2.16102002      -0.17176969
Zn       4.59750000       4.43536000       6.37793000      -0.87114159      -0.01827282      -2.03849296
Zn       5.66580000       1.30162000       5.39593000       1.34412826       1.41257728      -0.21329750
Zn       5.83817000       4.43518000       3.07275000       0.07540898      -0.14256987       0.49633797
Zn       3.02475000       4.36959000       1.07885000       0.13362788       0.14363474       0.73130213
Zn       2.90160000       1.68654000       7.42127000      -0.77133104      -0.69225470      -0.15051831
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.17026328 magmom=7.9999529 free_energy=-158.18513555 stress="-0.012477677916694263 -0.0010708626488029204 0.006917570183033844 -0.0010708626488029204 -0.01910749096732794 0.013257555905037459 0.006917570183033844 0.013257555905037459 -0.023103055880017494" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85159000       0.01920000       8.40967000       1.17113534       0.99195318       1.05064915
Cr       5.86005000       3.01247000       8.49136000       1.22029395      -0.77519968       0.16028234
Cr       2.81328000       2.86912000       4.15210000       0.80668416       1.99100604      -0.52975207
Cr       2.97128000       0.03010000       4.24871000      -0.52219339      -2.22232852      -0.26316627
O        5.76165000       0.02460000       1.86695000      -0.32465023       0.41217619       0.54748938
O        0.19299000       5.60954000       6.43285000      -0.45306854       0.83014810       0.28197888
O        5.76943000       3.02482000       1.87693000       0.33666637      -0.62369832       0.84490889
O        5.82535000       2.75292000       6.67508000       0.28213533       1.12842164      -0.56456115
O        3.05952000       2.93428000       6.02325000      -1.28830018       1.07447468       1.14816068
O        2.80464000       3.14485000       2.22672000       0.24535052      -3.51511031       2.50418517
O        3.16004000       0.00982000       6.18590000      -0.75212542      -0.42858106       0.06382255
O        2.76824000       0.15837000       2.25604000       1.43931674       0.22903085       0.36977874
O        1.73378000       4.47406000       4.06098000      -0.63624742       0.23649343       1.18096313
O        4.17876000       1.49028000       4.30291000       0.66338360      -0.24480342      -1.39123668
O        4.27274000       4.41796000       4.29150000      -0.41309427      -0.07133307      -0.25523319
O        1.60163000       1.37728000       4.19124000      -0.96157262       1.10937345       0.30437018
O        4.53549000       1.64481000       0.13029000      -0.73499412      -1.08603108      -0.95439630
O        1.36338000       4.39522000       0.04729000      -0.29427754       0.25248115      -0.43032412
O        1.27166000       1.55237000       0.11703000       0.81549612      -0.40040570      -1.81801946
O        4.65437000       4.48219000       8.45524000      -1.70083435      -0.23298495      -0.81393242
Zn       4.36356000       1.58284000       2.16517000      -0.62218663      -0.45659799      -0.29421889
Zn       1.70654000       4.40870000       6.57427000       0.50513371      -0.24959519      -0.74254283
Zn       1.28342000       1.45433000       2.04529000       0.64152683       0.27549835       0.99994007
Zn       4.50908000       4.34908000       6.35269000       0.11025874      -0.07019848      -0.64497777
Zn       5.79694000       1.31472000       5.37345000       0.54410073      -0.06529357       0.04115050
Zn       5.83228000       4.45133000       3.20875000       0.43208397       0.42155536      -0.57914749
Zn       3.10070000       4.45104000       1.06742000      -0.39025746       2.03598894      -0.65748800
Zn       2.92894000       1.57922000       7.40432000      -0.11976392      -0.54644001       0.44131700
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.99061296 magmom=8.0000983 free_energy=-158.00191661 stress="-0.03272559136071997 -0.002893096553665552 0.016741135560077697 -0.002893096553665552 -0.008639696185984942 0.003923951815537565 0.016741135560077697 0.003923951815537565 -0.0484987554500708" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84473000       0.10368000       0.01846000       0.97187317      -2.24644907      -2.15185611
Cr       0.02617000       3.04064000       0.02400000      -0.25864178      -0.22887017      -1.50805402
Cr       2.82674000       2.91805000       4.10269000       0.69503302       0.14978809       3.23812319
Cr       2.89346000       5.82994000       4.20116000       0.78906107       1.70150354       0.68428164
O        5.77018000       0.06662000       1.81549000       0.06978580      -0.31673586       2.18118777
O        0.07468000       5.61619000       6.50014000       0.06933099       0.91014556       0.38741696
O        5.76023000       3.10928000       1.81985000       0.45277111      -1.31248787       1.80387685
O        5.78887000       2.78101000       6.71642000      -0.07548683       0.67120991      -0.78153621
O        2.97487000       3.00477000       6.13171000      -0.71014444      -1.00064853       0.01974735
O        2.95642000       2.96539000       2.36925000      -0.93433483       1.04497200      -2.45659016
O        3.08827000       5.74841000       6.08813000      -0.42818968       1.33305786       0.83357261
O        2.87368000       0.26750000       2.33502000      -0.20638367      -1.38123593      -0.94104892
O        1.61600000       4.44286000       4.30484000      -0.42500799      -0.66087356      -0.66720639
O        4.19361000       1.54349000       4.22411000       0.46951755      -0.69671962       0.48020246
O        4.32304000       4.41903000       4.27927000      -1.79033564      -0.34550441      -0.50523205
O        1.51318000       1.45358000       4.21033000       0.86992222       0.31597884      -0.88357820
O        4.53069000       1.37083000       0.08230000      -0.67816685       2.01485049      -0.14910802
O        1.25636000       4.42235000       0.00094000       1.50004358       0.34963440       0.57845847
O        1.37125000       1.43508000       8.39724000      -1.20420133       0.60505220       1.09207875
O        4.59539000       4.61015000       0.00938000       0.22556511      -1.43706847      -1.34990482
Zn       4.39058000       1.61989000       2.23749000       0.37517726      -0.65472670      -0.81398789
Zn       1.66762000       4.38837000       6.49258000      -1.09184446       0.21395413      -0.05520019
Zn       1.23903000       1.43847000       1.99715000       1.57211488       0.74866172       1.02323751
Zn       4.44008000       4.27335000       6.28815000       1.20659017       0.33459145       0.40992976
Zn       0.04831000       1.33220000       5.36181000      -1.18406271      -0.04473650       0.78300943
Zn       5.86225000       4.48054000       3.28430000       0.59897905       0.20574503      -1.42277708
Zn       3.12310000       4.59499000       1.07723000      -1.80954510       0.05901315       1.41758055
Zn       2.95288000       1.45817000       7.39264000       0.93058034      -0.33210168      -1.24662325
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.28173352 magmom=7.9997866 free_energy=-158.28940057 stress="-0.01676288437325324 0.006494173298325039 -0.003128597786863924 0.006494173298325039 -0.031004940906699818 -0.005235917957541577 -0.003128597786863924 -0.005235917957541577 -0.02147603653885498" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86207000       0.08931000       0.00244000      -0.90048517      -1.96238523      -0.02422814
Cr       0.05954000       3.05103000       8.47847000      -0.32786184      -0.45644919       1.28385027
Cr       2.88839000       2.96109000       4.19648000      -0.76197106      -2.10255949       0.10990585
Cr       2.85983000       5.82050000       4.19473000      -0.38109858       3.13589327       0.47823160
O        5.79599000       0.03720000       2.06621000      -0.07108419       0.73601413      -1.46532635
O        5.83818000       5.81862000       6.65893000       0.47629839      -0.37579003      -1.26016714
O        5.85836000       2.94023000       1.96311000      -0.20605166       0.55561765      -0.69921816
O        5.79931000       2.96291000       6.66820000       0.76694860      -0.70262386      -1.52917356
O        2.78116000       2.89987000       6.20187000       1.02770759       0.21069231      -0.81445022
O        2.87473000       2.90740000       2.26951000      -0.12735431       0.47032490       0.16672113
O        2.90876000       5.85074000       6.06127000       0.11159364      -0.88878709       0.33734569
O        2.97297000       0.09932000       2.35563000      -0.71727894       1.49315157       0.53966427
O        1.51531000       4.35048000       4.40132000       0.04314604       0.57689851      -0.69622351
O        4.23612000       1.45790000       4.25613000       0.23555190      -0.00981548       0.51220513
O        4.02635000       4.39902000       4.17489000       2.74885923      -0.30392432       0.14014542
O        1.61470000       1.56086000       4.11417000      -0.54444993      -1.22210093       0.72561996
O        4.51714000       1.37450000       8.47700000       0.60135281       0.83814206       0.91677302
O        1.34415000       4.48841000       0.06955000      -0.16894533       0.07008445      -0.16150383
O        1.25388000       1.45295000       8.37925000       1.19139775       0.63067190       0.82127345
O        4.60863000       4.44230000       8.33393000      -1.12098879       0.46665517       1.41156732
Zn       4.42455000       1.62075000       2.26340000      -0.28974640      -0.40075374      -0.51598891
Zn       1.57716000       4.38274000       6.42061000      -1.13590254       0.45482177       0.96367802
Zn       1.28300000       1.46379000       2.00810000       1.73566471       0.28157122       0.65979962
Zn       4.42588000       4.22527000       6.24880000      -0.68493793       0.95045843       0.52183388
Zn       0.11804000       1.34498000       5.38704000      -0.51423270       0.71486447      -0.10714168
Zn       0.03739000       4.51793000       3.27254000      -0.75906788      -0.88890826      -0.85414895
Zn       3.05857000       4.72531000       1.13819000       0.25300092      -2.85168968      -1.68261061
Zn       3.00739000       1.33397000       7.32278000      -0.48006437       0.57992551       0.22156644
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.00128823 magmom=8.0002563 free_energy=-158.01158227 stress="-0.01418180444965834 0.0045247066496203366 0.0011591022212474418 0.0045247066496203366 -0.0192415697244457 -0.005752256411904323 0.0011591022212474418 -0.005752256411904323 -0.032910543834843604" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85273000       5.88415000       8.47096000      -0.24836548       1.52983858       1.11127950
Cr       0.06324000       3.04137000       0.01638000      -0.78103740      -1.51420239       0.46780530
Cr       2.92084000       2.89096000       4.31808000      -0.13588362       1.06306198      -2.29720246
Cr       2.83645000       0.04992000       4.22932000       1.22452297      -2.65316031       0.75480026
O        5.80221000       0.12148000       2.01776000       0.27224175      -0.09879044      -0.85082911
O        5.78856000       0.02192000       6.65379000      -0.35048128      -1.38842164      -0.46728010
O        0.02529000       2.89438000       1.94610000      -0.56979052       1.26970570       0.13788402
O        0.08658000       3.05250000       6.40440000      -0.95473802      -0.11695483       1.13758522
O        2.80860000       2.81959000       6.09520000       0.51266472       0.75277186       1.41009904
O        2.74741000       2.98161000       2.19169000       1.22222717      -0.60995889       1.21493969
O        2.74208000       5.80410000       6.04085000       0.55214128      -1.03945916       1.42105850
O        2.90809000       0.15843000       2.47481000       0.44217822       0.06518889      -2.64590397
O        1.53252000       4.35940000       4.33789000       0.78473927       0.48891154      -0.24928109
O        4.24816000       1.37266000       4.43180000       0.03464384       0.73850216      -0.93204204
O        4.12219000       4.37312000       4.07714000       0.22597252      -0.06358682       1.07976851
O        1.64796000       1.45122000       4.13348000      -1.34638981       0.87797461       0.76871446
O        4.61165000       1.55157000       0.03807000      -1.07517221      -1.09537457      -0.36082276
O        1.37255000       4.55228000       0.09601000      -0.92500725       0.20182623      -0.81718026
O        1.19942000       1.54512000       0.00956000       1.87574160      -1.05425689      -0.88689354
O        4.50809000       4.30392000       8.41373000       0.06338819       1.55082809      -0.24551291
Zn       4.44963000       1.59856000       2.25084000      -0.77990700       0.31185295      -0.29854251
Zn       1.41134000       4.39959000       6.39751000       0.41398231       0.26522607      -0.00523617
Zn       1.42968000       1.50735000       2.06487000       0.07438856       0.12057247      -0.36979466
Zn       4.38307000       4.22276000       6.23167000       0.00494599       0.54861614       0.35743536
Zn       0.15824000       1.39896000       5.41226000      -0.49746190       0.67054686      -0.45393857
Zn       0.05139000       4.51269000       3.20075000      -0.61557972      -0.63213039      -0.81946202
Zn       2.99322000       4.71873000       1.13918000       0.35360557      -1.57247569       0.19264669
Zn       3.06031000       1.24391000       7.26008000       0.22243024       1.38334790       1.64590561
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.51118023 magmom=8.0006018 free_energy=-157.52628863 stress="-0.029235682209999704 -0.004997801507053423 0.007692915743487549 -0.004997801507053423 -0.03390215890360345 -0.01771591566217417 0.007692915743487549 -0.01771591566217417 -0.04281250322186701" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81438000       5.83030000       0.01066000       0.17169902       2.60799855      -1.79385753
Cr       0.01708000       2.96509000       0.07992000       0.19165206      -0.10598172      -2.56782157
Cr       2.93906000       2.85445000       4.30880000       0.02399538       2.36845426       0.04996807
Cr       2.88514000       0.09360000       4.29610000       0.76141085      -3.45001734      -0.15877079
O        5.84064000       0.21028000       1.75562000       0.19062681      -0.31370839       3.11953839
O        5.66922000       5.78794000       6.57674000      -0.45225141       0.92468424       0.00065300
O        5.84948000       3.09455000       1.84625000       0.39708761      -1.81452934       1.30593954
O        0.07432000       3.05118000       6.38317000      -1.44027031      -0.13931384       1.93859810
O        2.96864000       2.90026000       6.17319000      -0.80547386      -0.64834633       0.45264733
O        2.91392000       2.96391000       2.40946000       0.49674376       0.30325736      -1.03119439
O        2.72989000       5.55019000       6.21670000       1.16380669       1.74578910       0.10755239
O        2.90932000       0.25411000       2.32260000       1.14774799      -1.55401246       0.16117632
O        1.77838000       4.45659000       4.17610000      -1.61910558      -0.19049258      -0.45821825
O        4.20167000       1.41392000       4.45242000       0.64950200       0.00881175      -0.81736423
O        4.30781000       4.36813000       4.20522000      -0.18392961       0.51380796      -0.07674731
O        1.51170000       1.39530000       4.29688000       1.84699537       0.53225881      -1.82602624
O        4.61449000       1.60407000       0.02292000      -0.96705784      -1.18798240      -0.41275809
O        1.22263000       4.56010000       8.46327000       1.27493749      -1.26084728       0.84433343
O        1.34892000       1.49161000       8.47390000      -0.20886870       0.24432422      -0.22276524
O        4.48762000       4.42549000       0.02241000       0.32486886      -0.36572749      -0.50219795
Zn       4.43431000       1.58950000       2.21484000       0.02458127       0.08023641      -0.43276096
Zn       1.23445000       4.44164000       6.37708000       1.65947650       0.19937096      -0.70057247
Zn       1.60608000       1.57080000       2.11554000      -2.12743405       0.34262972      -1.19323228
Zn       4.32516000       4.25969000       6.22862000       0.64352888       0.68329874       0.80894563
Zn       0.16444000       1.49276000       5.43256000      -2.33667468      -1.27242999       1.32779987
Zn       0.03056000       4.47339000       3.06997000       0.08774154       1.31410393       1.03415786
Zn       2.92997000       4.59308000       1.13921000      -0.24305786      -0.40019228       0.47326421
Zn       3.12910000       1.21714000       7.27122000      -0.67227819       0.83455542       0.56971315
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.72136456 magmom=7.9997742 free_energy=-157.73796158 stress="-0.010073378621603716 -0.009024601090971057 -0.003813693472164789 -0.009024601090971057 -0.03167260217831785 -0.011587835603748688 -0.003813693472164789 -0.011587835603748688 -0.02891432051159787" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77754000       5.89361000       8.48069000       1.76221728       0.05970617       1.04407475
Cr       5.85261000       2.87261000       0.01898000       1.27136307       1.40406211       1.16166287
Cr       2.96819000       2.94606000       4.30559000       0.24891674       0.15302961       1.53846831
Cr       2.98533000       5.87027000       4.34428000       0.83720503       1.26822564      -1.54932264
O        0.04733000       0.19126000       1.88615000       0.12536991       0.24239684      -0.11068838
O        5.54876000       5.83486000       6.56563000       1.59220811       0.47949435      -0.41690502
O        0.00052000       2.95692000       1.87893000       0.63852425      -0.98419923       0.35267248
O        5.66842000       2.99454000       6.75539000       0.95506254       0.08534799      -2.96704514
O        2.95291000       2.87929000       6.26452000      -0.94828628       0.44502522      -1.29622922
O        3.19796000       2.98381000       2.46795000      -1.24641134       0.21335799      -1.84022098
O        2.89152000       5.61468000       6.34613000      -1.67889472      -0.19504521      -1.62235974
O        3.09604000       0.09068000       2.21671000      -0.52287080       0.85971068       1.15573168
O        1.81247000       4.47769000       3.97894000      -1.61752743      -1.43471472       1.31395698
O        4.22742000       1.49091000       4.30929000       0.77197340       0.03827755       0.60218843
O        4.38096000       4.43089000       4.31491000       0.09148905      -0.16014934      -0.62335436
O        1.66189000       1.47202000       4.22004000      -0.88698251       0.13127135       0.58427946
O        4.57491000       1.48881000       8.44956000       0.15942605       0.04789404       1.50450594
O        1.22502000       4.37545000       8.47552000       0.52574092       0.15893164       0.08044333
O        1.39232000       1.45095000       8.38734000      -1.22973756      -0.01570326       0.49927981
O        4.57458000       4.54932000       0.06045000      -0.93362975      -1.29491130       0.48983548
Zn       4.42583000       1.57937000       2.15775000       1.34785549      -1.47473039      -0.06232616
Zn       1.14177000       4.49654000       6.32507000       1.63446101      -0.12776026       0.20716266
Zn       1.68730000       1.64797000       2.10411000      -0.98876030      -1.05802269      -0.45979677
Zn       4.29268000       4.32029000       6.26894000       0.01868145      -0.35409387       1.20162547
Zn       0.07289000       1.53598000       5.50377000      -0.04883705      -0.41056545      -1.01942020
Zn       0.01169000       4.49636000       2.97957000      -0.21798799       0.59147131       0.70423600
Zn       2.85224000       4.43534000       1.16229000      -0.02123412       0.22113141      -0.58462328
Zn       3.16001000       1.24239000       7.30842000      -1.63933445       1.11056179       0.11216824
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.63476458 magmom=8.0001803 free_energy=-157.64180221 stress="-0.01370611637001363 0.012594564411958744 -0.004683813096868777 0.012594564411958744 -0.038635046714819724 0.005145712696695967 -0.004683813096868777 0.005145712696695967 -0.029757882608593862" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.83354000       0.03851000       0.01769000       0.84555890      -2.98493818       0.67355999
Cr       0.00709000       2.84049000       0.02542000      -0.78771157       2.50186459       0.57873165
Cr       3.00690000       3.02016000       4.37300000      -0.36331490      -2.70117245      -2.78163974
Cr       3.09398000       5.79783000       4.28840000      -1.39768679       3.11673370      -2.23235474
O        0.16804000       0.19515000       1.95736000       0.03643997      -0.13944155      -0.96448680
O        5.71472000       0.04228000       6.58195000      -0.21707066      -1.52101054       0.58749169
O        0.14641000       2.69847000       1.92693000      -0.86527824       2.46738989       0.16737332
O        5.57107000       2.99448000       6.65130000       0.90410245       0.78993276      -0.09930463
O        2.73092000       2.91979000       6.10407000       0.36339710       0.54079353       2.20483545
O        3.21644000       2.99578000       2.29073000      -0.38792437      -1.51478828       1.69420423
O        2.76957000       5.72503000       6.11610000       0.39460256       0.24163393       1.12243355
O        3.15160000       0.04697000       2.39619000      -0.93568373      -0.11471037      -0.35144577
O        1.64179000       4.38413000       4.08695000       0.40210763       0.28009710       1.01824266
O        4.31214000       1.49624000       4.27592000       0.23270236       0.13164100       0.49194511
O        4.39442000       4.48535000       4.27693000       0.07396855      -0.86445192       0.20117174
O        1.79300000       1.54993000       4.21396000      -0.80391934      -0.64344881       0.10727372
O        4.55981000       1.38128000       0.10620000      -1.44787252       0.95434295      -0.79139429
O        1.26040000       4.26812000       0.00996000       0.27039860       1.16361728      -0.72928306
O        1.22565000       1.44700000       8.37998000       1.95974219      -0.74132693      -0.30798978
O        4.58995000       4.46116000       0.14512000      -0.18053837       0.08996314      -0.39636593
Zn       4.47607000       1.50641000       2.11176000       0.32541229      -0.48270207       1.30649177
Zn       1.14700000       4.53345000       6.27967000       0.74156918      -0.79866814      -0.25362881
Zn       1.71024000       1.66269000       2.06861000       0.51059404      -1.49764243       0.87386540
Zn       4.26397000       4.36563000       6.37241000      -0.27569655       0.63954160       1.11207558
Zn       5.86098000       1.55058000       5.52150000       0.73611123       0.00840672      -2.25230262
Zn       5.86898000       4.54398000       2.93547000       0.39626179      -1.36132634       0.33800949
Zn       2.78458000       4.31942000       1.15716000       0.46630414       2.07165050      -0.94781330
Zn       3.10713000       1.32169000       7.34239000      -0.99657594       0.36801934      -0.36969586
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96840291 magmom=8.0001518 free_energy=-157.98379963 stress="-0.00575050940101697 0.005295383136825261 -0.01146283379845459 0.005295383136825261 -0.019197350816817012 -0.0040825663070367035 -0.01146283379845459 -0.0040825663070367035 -0.0481593812618939" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04190000       5.87265000       0.07784000      -1.26425906       0.00190768      -2.12339026
Cr       0.03022000       2.91419000       0.09223000      -0.96655600      -0.45631757      -2.30153503
Cr       2.99726000       2.96669000       4.31421000      -0.72690531      -0.07072089       1.12200433
Cr       3.11560000       5.87063000       4.15286000      -1.33513301      -0.11638860       3.51084422
O        0.29976000       0.15941000       1.84264000      -0.41465416       0.07536314       1.95202572
O        5.82151000       5.84826000       6.71724000      -1.05764680       1.06268334      -0.91238780
O        0.16136000       2.91230000       1.95459000       0.04933050      -0.99974453       0.39794154
O        5.69115000       3.14550000       6.45431000       0.01852466      -0.57865164       1.35955639
O        2.62884000       3.07355000       6.20840000       1.89141654      -0.43083553       0.06776847
O        3.11055000       2.81283000       2.41104000       0.68386133       1.50275696      -0.76439917
O        2.73699000       5.86757000       6.02321000       1.18536522      -0.21714818       1.05293384
O        3.01384000       5.89392000       2.43233000      -0.12765668      -0.30338065      -3.01768049
O        1.60699000       4.34820000       4.33210000       0.45251355       0.86389753      -2.42112328
O        4.31560000       1.47687000       4.33196000       0.16300412      -0.49100640      -0.94650223
O        4.37600000       4.41526000       4.25897000      -0.50874104       0.24014140      -0.14107306
O        1.81205000       1.53155000       4.25667000      -1.32510160      -0.73676619      -0.16797336
O        4.40002000       1.38832000       0.12968000       1.62955734       0.05019441      -0.05531446
O        1.27292000       4.37869000       8.41752000       1.08256001       0.30529907       0.36898841
O        1.30458000       1.42334000       8.34072000      -0.24423742       0.16708457       0.97769700
O        4.62478000       4.34253000       0.16799000      -0.92839320       1.17683511       0.09899120
Zn       4.55181000       1.40941000       2.12901000       0.23027566       0.59310662       0.48571780
Zn       1.20413000       4.52349000       6.22805000       0.84521098      -0.62871307       0.08453490
Zn       1.73557000       1.59841000       2.07131000      -1.54041211      -0.85859447      -0.15226179
Zn       4.21518000       4.43802000       6.52802000      -0.51525839       0.15034215      -0.03577910
Zn       5.82222000       1.55012000       5.43742000       1.41558781      -0.39551066       0.30757975
Zn       5.86057000       4.52305000       2.91445000       0.59344101      -0.41979843       1.67203319
Zn       2.75349000       4.29696000       1.11920000       1.12120708       0.21818047       0.40735558
Zn       2.99341000       1.42420000       7.34990000      -0.40690102       0.29578434      -0.82655231
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.54314301 magmom=8.0001372 free_energy=-158.55404331 stress="-0.011159239279794638 0.0027221653426837975 -0.004980868742183559 0.0027221653426837975 -0.025155956232762428 0.00403020148725915 -0.004980868742183559 0.00403020148725915 -0.01136301388601563" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07827000       5.81092000       0.03256000      -0.74179229       2.76091032       0.49936172
Cr       5.87902000       2.97958000       0.04888000      -0.33595490      -1.58575487      -1.13385697
Cr       2.92200000       2.91313000       4.29438000       0.90528167       0.93034791       0.42033157
Cr       3.03428000       0.01907000       4.16982000      -1.11147183      -2.78930491      -0.09796758
O        0.29833000       0.11553000       1.96800000      -1.16295180       0.03349326      -0.76946896
O        5.68303000       0.00461000       6.71880000       0.45401450      -0.23901636      -1.17604928
O        0.13367000       2.97392000       1.87165000       0.44961298      -1.07468854       0.64146365
O        5.82204000       3.16152000       6.62568000      -0.30631125      -1.10299332      -0.41667725
O        2.90606000       3.15227000       6.32163000      -0.62080279      -0.48299101      -1.32535131
O        3.09472000       2.85307000       2.43204000      -0.14863331      -0.54500821      -1.20946771
O        2.97964000       0.04749000       6.08972000      -1.01506936      -0.33498961       0.10592456
O        2.90880000       5.80903000       2.12639000       1.24010090       2.11309844       2.37808484
O        1.73155000       4.42951000       4.15403000      -1.51956352       0.16318144       0.49534911
O        4.26827000       1.40451000       4.23540000       1.25852755       1.01526588      -0.27224168
O        4.24057000       4.40243000       4.21379000       0.50378782       0.57598862      -0.12701983
O        1.64377000       1.40046000       4.27321000       0.01657596       0.52014956       0.02129614
O        4.57857000       1.45240000       0.09077000       0.12334708       0.25841538      -0.02085067
O        1.35722000       4.49938000       8.39981000      -0.36232093      -0.87218494      -0.12397611
O        1.30042000       1.50491000       8.48507000       0.35278802      -0.14474401      -0.14618268
O        4.57248000       4.34925000       0.18983000      -0.04175883       0.72422915      -0.28032984
Zn       4.63633000       1.33443000       2.17621000      -0.95194238       0.63081512      -0.11563286
Zn       1.30723000       4.48348000       6.17107000       0.29400073       0.45481054      -0.22856452
Zn       1.70220000       1.48272000       2.07494000      -0.17436014       0.32861374      -0.39084346
Zn       4.14477000       4.52576000       6.68789000       1.33307064       0.13881616      -0.32299341
Zn       5.86012000       1.52312000       5.36106000       0.03208085       0.14219438       0.82390495
Zn       5.87484000       4.48546000       2.98896000      -0.03722849      -0.38027977       1.60276533
Zn       2.78974000       4.28761000       1.09779000       0.96147390      -0.84314393       0.43255204
Zn       2.85909000       1.54603000       7.31264000       0.60549924      -0.39523041       0.73644019
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.81967971 magmom=8.0000884 free_energy=-157.83591837 stress="-0.028870698878943474 -0.0007346404414591244 -0.005234869034483917 -0.0007346404414591244 -0.028241311308990984 0.010097571809481246 -0.005234869034483917 0.010097571809481246 -0.04001368009476325" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06330000       5.88847000       8.48547000       0.52111596       1.10991484       0.11884135
Cr       5.82826000       2.96882000       8.46499000       1.85890503       0.20689581       1.75370699
Cr       2.89757000       2.92291000       4.27609000       1.39748844      -0.44243617      -2.26790383
Cr       2.91731000       5.88273000       4.19370000       2.03877393       0.89151588      -0.24900093
O        0.10449000       0.03370000       1.95402000       1.11908766      -0.74229404      -0.64914076
O        5.69132000       0.02015000       6.55190000       1.06094233      -1.31940276       0.33937292
O        0.17126000       2.83518000       1.82499000      -0.11344036       1.09897334       1.36145163
O        0.01082000       2.95706000       6.71445000       0.45112561       0.99225736      -2.56932645
O        3.09431000       3.08995000       6.12979000      -0.85143299       0.38759843       0.92979005
O        3.06843000       2.82849000       2.32652000      -0.17211627      -0.47475543       0.10582374
O        3.00577000       0.07418000       6.11705000      -1.63577336      -0.08902854       0.04931662
O        3.06139000       0.10494000       2.26516000      -0.37385381      -1.12355192      -0.18116098
O        1.69912000       4.46343000       4.01454000      -1.49409673      -0.81866717       1.60145509
O        4.29217000       1.46557000       4.13448000      -0.19474104       0.16453944       1.38586370
O        4.14562000       4.45500000       4.16189000       0.82025493       0.08489094      -0.03352824
O        1.53657000       1.39473000       4.26846000       1.63105202       0.53943074      -0.64355404
O        4.79368000       1.55951000       0.02056000      -3.58554493      -1.47064593      -0.24244317
O        1.37489000       4.47465000       8.35679000      -0.09927664      -0.20254160       0.09507655
O        1.27932000       1.54278000       0.08263000       1.85211426      -0.51963174      -1.34420672
O        4.57774000       4.48245000       0.16901000      -0.06916548      -0.55999912       0.03666133
Zn       4.66304000       1.30120000       2.21159000      -1.31522395       1.76313267      -0.01915845
Zn       1.41827000       4.47159000       6.12526000      -0.74021234       0.42903429       0.86201669
Zn       1.65193000       1.38419000       2.06641000      -0.48853084       0.84920688      -0.05016705
Zn       4.13678000       4.61385000       6.81555000       0.62310889      -0.18669923      -1.40834811
Zn       0.01850000       1.50351000       5.33972000      -1.43836159       0.01277795       0.46081783
Zn       5.87675000       4.43607000       3.13772000      -0.79313449      -0.75036709      -0.44416204
Zn       2.86884000       4.25995000       1.11249000      -0.23185641       0.89601685       0.56835674
Zn       2.75742000       1.64188000       7.30018000       0.22279218      -0.72616469       0.43354954
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.63569674 magmom=7.9997841 free_energy=-157.64548005 stress="-0.016545664570216653 -0.004588612824926324 0.004226167790801407 -0.004588612824926324 -0.010338089231216924 0.0079354429561278 0.004226167790801407 0.0079354429561278 -0.04670065822246206" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06155000       0.11054000       8.44507000      -0.56206954      -1.97320644      -0.65421248
Cr       5.85293000       2.95692000       8.46927000       1.23477592       0.37460319      -0.50363152
Cr       2.97621000       2.92834000       4.13538000      -0.37015308       1.01934547       0.87963193
Cr       2.89574000       5.87305000       4.20850000       0.91395928       0.81831470       1.45179759
O        0.09341000       5.75858000       1.77801000       0.59791873       1.41980251       1.46181396
O        0.05552000       5.70816000       6.48970000      -1.53413502       1.37791362       0.29139998
O        0.15840000       2.89112000       1.91810000      -0.61103069      -0.99880885      -0.15974406
O        0.16646000       2.93893000       6.51620000      -0.35211087       0.76081460       1.05070252
O        3.06894000       3.05631000       5.98813000      -0.14800367       0.93260547       1.52874095
O        3.01228000       2.73173000       2.29607000       0.47596298       0.75840704      -0.85609893
O        2.73508000       0.07969000       6.09740000       1.32455200      -0.44942511       0.32704907
O        3.14715000       0.08588000       2.44820000      -0.93542555      -1.04559334      -2.68036531
O        1.56473000       4.36324000       4.19128000       0.94017394       0.54139298      -0.77066348
O        4.23934000       1.57491000       4.28392000       1.41256283      -1.77690172      -0.36418009
O        4.15756000       4.45392000       4.14476000       0.04379873      -0.04985124       0.44463271
O        1.71256000       1.53763000       4.16750000      -1.38210188      -0.96359676       0.36525671
O        4.53039000       1.47589000       8.37044000       0.88510395       0.00996539       0.25056977
O        1.35124000       4.44061000       8.32829000       0.66600309      -0.07318878       0.89890656
O        1.41329000       1.44815000       8.47760000      -2.00283093       0.48201880       1.77159895
O        4.64777000       4.50581000       0.16448000      -1.01766525      -0.70295405      -0.17839265
Zn       4.63210000       1.35694000       2.23706000       0.32050160       0.68960559      -0.39297143
Zn       1.48540000       4.47937000       6.13113000      -0.77441144      -1.36283347       1.54476640
Zn       1.58180000       1.32627000       2.05877000      -0.39771787       0.24291519      -0.34337606
Zn       4.17061000       4.70085000       6.85513000      -0.36449877      -0.25372048      -2.30874302
Zn       5.87849000       1.47830000       5.34564000       0.08075355      -0.47159858       0.09940574
Zn       5.82571000       4.34374000       3.25520000      -0.17866111      -0.08395919      -1.29114364
Zn       2.93727000       4.27355000       1.16732000      -0.56664111       0.85383603      -0.16349288
Zn       2.69108000       1.69602000       7.28998000       2.30139019      -0.07590256      -1.69925727
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.26542707 magmom=7.9998611 free_energy=-157.28211729 stress="-0.02687486490003837 -0.011060330927280499 0.002270670170048708 -0.011060330927280499 -0.036974648194791584 0.006030810707483269 0.002270670170048708 0.006030810707483269 -0.030378369618012095" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03120000       0.13049000       8.37279000      -2.21098205      -2.88120105       2.21916027
Cr       0.07578000       2.97828000       8.44860000      -1.01340293       0.33014943       0.06181762
Cr       3.06893000       2.97071000       4.03103000      -1.97010002      -0.26334082       2.33247633
Cr       2.93002000       5.90091000       4.27727000      -0.52607258       0.40997135      -1.81625984
O        0.16564000       5.83550000       1.79421000      -1.55140531      -0.29348520       0.68902369
O        0.02855000       5.75635000       6.55330000      -0.16128643       0.24678172      -0.99265077
O        0.01522000       2.80202000       1.90083000       0.56625946       0.61552112       0.35469097
O        0.23343000       3.02894000       6.59782000      -0.92919982      -1.19033395      -0.16758283
O        3.02057000       3.20721000       6.09515000       0.76850743      -0.24078227      -0.09041361
O        3.02650000       2.75279000       2.20314000       0.13947208      -0.97784816       0.23655927
O        2.72938000       0.04706000       6.12637000       0.58585785       0.47808370       1.19058572
O        3.00575000       5.78186000       2.27631000       0.47771030       3.10725209       1.65424384
O        1.66402000       4.34749000       4.21087000      -0.88610520       0.35819058      -1.03060352
O        4.28688000       1.44040000       4.38324000      -0.08420880       0.06998227      -1.58742824
O        4.16251000       4.43646000       4.21506000       0.93902153      -0.01410494       0.26910524
O        1.70608000       1.53822000       4.11998000      -0.46008077      -0.26940172       0.73541062
O        4.40722000       1.37209000       8.27729000       1.84405962       0.16379220       0.58898785
O        1.38482000       4.35993000       0.00016000       0.28610582       0.55838934      -0.28922599
O        1.24267000       1.45253000       0.09005000       2.08675499       1.52791823      -1.66032830
O        4.64341000       4.32681000       0.11944000      -0.30571772       0.66915996      -0.68257784
Zn       4.60582000       1.45536000       2.23579000      -1.06383998      -1.68738793      -0.45752108
Zn       1.51058000       4.42169000       6.22813000      -0.85450975       0.04639437       0.52068310
Zn       1.48984000       1.27889000       2.05292000       1.37496745       0.54553641       0.97038558
Zn       4.19138000       4.77934000       6.75877000      -0.28624630      -0.97315180      -0.73383709
Zn       5.86313000       1.43280000       5.36930000       1.27254689       0.66667448       0.47000038
Zn       5.75944000       4.23511000       3.30487000       1.93198043       0.44263474      -1.55556949
Zn       2.97920000       4.34013000       1.21994000      -0.37712944      -0.54235720      -1.85455066
Zn       2.72426000       1.73914000       7.20183000       0.40704327      -0.90303695       0.62541877
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.5929379 magmom=7.9999468 free_energy=-156.60571923 stress="-0.046130443791581266 0.016293258546592318 0.0018704755337795528 0.016293258546592318 -0.054441272265255615 0.010831593355378463 0.0018704755337795528 0.010831593355378463 -0.03624206921144958" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76948000       0.00579000       8.42925000       1.95803796      -0.14081491       1.67693858
Cr       0.16526000       3.03429000       8.44347000      -1.66200407      -2.43616199       1.63080332
Cr       3.05770000       3.00957000       4.05945000      -0.84405026      -0.95303258       2.27527528
Cr       2.94596000       0.04365000       4.27518000      -0.93248854      -0.81427938       0.13448915
O        5.79374000       0.00456000       1.91639000       0.22186434      -0.75573830      -0.51931117
O        5.78938000       0.01114000       6.54773000       1.57240876      -2.82162652       0.61065892
O        5.85562000       2.81594000       1.85608000       0.75358941      -0.02396544       0.33880391
O        0.07666000       2.90494000       6.67988000       0.20274714       0.84164429      -2.04890114
O        3.11616000       3.31818000       6.19486000      -0.89669412      -1.23386640      -0.90431315
O        3.04479000       2.69664000       2.20974000      -0.61814211       1.28923787      -0.59367616
O        2.86730000       0.13572000       6.22366000      -1.47065757      -0.69873947      -1.15681823
O        2.92582000       0.13984000       2.34903000       1.36434912      -1.64526575      -0.91855005
O        1.75657000       4.40549000       3.97474000      -0.76869453       0.45545638       0.94810853
O        4.28241000       1.28504000       4.20875000       0.83057432       1.77369023       0.82987319
O        4.27811000       4.49605000       4.36705000       0.58635473      -0.22393837      -0.73902705
O        1.59188000       1.39941000       4.23332000       0.13621254       1.11000464      -0.15809990
O        4.64927000       1.29115000       8.32167000      -1.93786496       1.94302639       0.42149409
O        1.37625000       4.30812000       0.17164000       0.26309229       2.13016924      -1.03355569
O        1.31790000       1.60749000       8.42174000       0.75521311      -1.77299534       0.50182152
O        4.61330000       4.23149000       8.43724000      -0.78668527       1.81731747       0.81287865
Zn       4.51753000       1.47712000       2.19786000      -0.29400720      -1.18398869      -0.69428158
Zn       1.49079000       4.33703000       6.39175000      -0.72710232       1.07024783      -0.47825216
Zn       1.44198000       1.25339000       2.09393000      -0.58999695       1.19124943      -0.15399001
Zn       4.21307000       4.81220000       6.57879000       1.24067010      -1.20717735      -0.48181514
Zn       0.03039000       1.41678000       5.41696000       0.15161996       1.16216313      -1.37800369
Zn       5.77406000       4.13321000       3.26261000       0.87878486       1.35784938      -0.79556836
Zn       3.01545000       4.41304000       1.21060000       0.42766753      -0.07013615       0.44559629
Zn       2.80574000       1.74964000       7.11723000       0.18520174      -0.16032965       1.42742207
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.52475703 magmom=7.9999558 free_energy=-157.53176795 stress="-0.011645304517478078 0.003153259556039079 0.0133113691543888 0.003153259556039079 -0.024398293310809494 0.003092541031790844 0.0133113691543888 0.003092541031790844 -0.04390168803292027" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69589000       5.78780000       0.10549000       2.12979037       2.26902224      -1.33508454
Cr       0.18849000       2.98579000       8.49138000      -1.10098904      -1.87919942      -1.95803747
Cr       2.98153000       3.01906000       4.18382000       0.67831800      -0.15288308      -0.30422064
Cr       2.91992000       0.06682000       4.24848000       0.84025440      -0.77626222       0.20608327
O        5.57597000       5.79008000       1.91556000       1.75626743      -0.13313195       0.93443505
O        0.09773000       5.65429000       6.61653000      -0.63788003       1.86982179      -0.26052540
O        0.09007000       2.85980000       1.80845000      -0.32563131      -1.29636285       1.04230181
O        5.81189000       2.95961000       6.55284000       0.59677039       0.59427914       1.02108996
O        3.07218000       3.21575000       6.06526000      -1.06556123       0.57511338       0.12073612
O        2.94719000       2.87990000       2.30882000       0.38026626      -0.24011163      -0.19490367
O        2.76095000       0.08513000       6.09704000       0.38681594      -0.55188108       0.34678627
O        3.02166000       0.18065000       2.37535000      -1.36867906      -1.18713389      -1.11007412
O        1.77764000       4.43953000       3.94345000      -0.76931251       0.41554613       1.03213017
O        4.33628000       1.49054000       4.20345000      -0.65013180       0.20565958       0.69315173
O        4.37037000       4.48575000       4.35117000      -0.64889517      -0.12254289      -0.96028783
O        1.61062000       1.45508000       4.30678000       0.27156098       1.05587853      -1.41812341
O        4.69868000       1.46280000       8.45828000      -0.79198529      -0.13900572      -0.66428254
O        1.34560000       4.51356000       0.13623000       0.09006766      -0.23418210      -0.41651513
O        1.45316000       1.51259000       8.35834000      -0.71027700       0.19778107       1.40289881
O        4.49286000       4.42228000       8.41892000      -0.12172665      -0.91218631       0.15147036
Zn       4.40897000       1.44167000       2.12197000       0.32185308       1.40077127      -0.46289113
Zn       1.43164000       4.31165000       6.53279000       0.83564908       0.23686347      -0.80402665
Zn       1.38562000       1.28294000       2.13011000       0.17528742       0.35348874      -0.31464910
Zn       4.28503000       4.78273000       6.37417000       0.67785738      -1.00311663       0.03851611
Zn       0.08019000       1.44081000       5.41956000      -0.66202612      -0.75549845       0.57272709
Zn       5.84149000       4.10304000       3.17224000      -0.00588348       1.65477718       0.50301669
Zn       3.06653000       4.47782000       1.20896000      -0.61142643      -0.01960478       0.46918834
Zn       2.90860000       1.73454000       7.10758000       0.32964672      -1.42589952       1.66908986
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.76868369 magmom=7.9998543 free_energy=-157.7739596 stress="-0.01484665561286413 0.004832411963503793 0.008189490034780566 0.004832411963503793 -0.03176261024492413 -0.007175409477801313 0.008189490034780566 -0.007175409477801313 -0.04794122513886579" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73804000       5.75987000       0.16357000       1.09193164       1.95652041      -1.34580999
Cr       0.15414000       2.85967000       8.44702000      -0.71341914       0.60185973       0.70155863
Cr       2.94682000       3.02644000       4.23402000       0.84654821       0.93069935      -1.63557510
Cr       2.92662000       0.05365000       4.21646000       0.14324492       0.09406530      -0.52300492
O        5.72909000       5.70384000       1.98087000       0.11604273       1.56776557      -0.12396008
O        0.10623000       5.78189000       6.67320000      -0.85656968       1.13588803      -0.61923285
O        0.11227000       2.69999000       1.88359000      -1.54651438       1.00400125       0.12320194
O        5.79870000       3.08945000       6.62491000      -0.30730437      -1.06014911      -0.66267976
O        2.84375000       3.18130000       6.04511000       0.64611133      -0.44653484       1.77086482
O        2.93138000       3.00870000       2.40237000       0.31552528      -1.01335950      -1.08113439
O        2.74075000       5.86438000       6.03648000       0.95316268       1.06447656       1.42122549
O        2.90641000       0.05785000       2.30190000       0.00858443       2.18041203       0.76344778
O        1.70972000       4.51108000       4.12184000      -0.87424229      -0.08594540       0.19107649
O        4.28771000       1.68627000       4.33751000       0.09836690      -1.63359748      -0.23607519
O        4.27737000       4.45611000       4.16850000       0.29549914       0.63936748       0.67952173
O        1.70382000       1.62801000       4.16434000      -1.88175250      -1.43054850       0.72106833
O        4.61775000       1.57855000       8.48636000      -1.08625657      -1.28102112      -0.39319797
O        1.32520000       4.60122000       0.07642000       0.40834692      -1.89301536       0.60568847
O        1.38501000       1.48314000       0.03150000       0.33937564      -0.09301370      -0.76728368
O        4.43451000       4.50681000       8.43519000       0.70933413      -1.01157298      -0.50580558
Zn       4.33010000       1.46872000       2.04393000      -0.14724914       0.45645851       0.28018198
Zn       1.42372000       4.30473000       6.60176000       0.61824462       1.65442120      -0.99920700
Zn       1.34910000       1.32343000       2.14459000       1.24308735      -0.65462247       0.36303679
Zn       4.38060000       4.71160000       6.20829000       0.35142895      -0.76717210       0.48034858
Zn       0.08880000       1.43635000       5.43981000       0.06206185       0.19335795       0.02293914
Zn       0.02428000       4.15218000       3.11822000       0.15884341       0.28579247       0.49991635
Zn       3.07334000       4.51532000       1.22458000      -1.00806029      -1.25363659      -0.62397739
Zn       3.00797000       1.66233000       7.17593000       0.01562819      -1.14089670       0.89286735
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.52182231 magmom=7.9999627 free_energy=-158.53130775 stress="-0.010625140867116065 0.00011097902546550504 -0.002331528073437233 0.00011097902546550504 -0.024427660129292036 -0.004899236499956297 -0.002331528073437233 -0.004899236499956297 -0.026547509561562568" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84436000       5.81043000       0.11786000      -0.66306351       0.26804313      -0.70462856
Cr       0.06057000       2.79008000       8.43114000      -1.00767073       1.66735553       0.99032816
Cr       2.94031000       3.05358000       4.18665000      -0.83713130      -1.07035381       1.75709041
Cr       2.93434000       0.04859000       4.18963000      -1.17218255       1.79360831       2.40292264
O        5.88133000       5.88651000       1.98230000      -1.03861983      -0.54833024      -0.21098721
O        5.76364000       0.15592000       6.69317000       0.84458464      -2.65976218       0.54663999
O        5.77834000       2.71162000       1.96650000       0.37840522       0.55172799      -0.73972704
O        5.77426000       3.02764000       6.61589000       0.17454958       0.55398549      -0.38143556
O        2.80476000       3.07351000       6.22627000       0.89697651       0.59089456      -1.20633846
O        2.98633000       2.95335000       2.37060000      -0.90067990       0.45242860      -0.70460722
O        2.89330000       0.00581000       6.17669000      -0.17378428      -1.00096975      -0.70112454
O        2.83490000       0.23528000       2.34577000       1.40793693      -1.85525918      -1.17753686
O        1.55879000       4.54018000       4.32736000       0.60072807      -0.49734877      -0.37678604
O        4.19935000       1.60779000       4.40018000      -0.13329423      -0.28364489      -0.52137182
O        4.19032000       4.52181000       4.09737000       1.40185533      -0.30942874       0.42691990
O        1.57828000       1.60910000       4.18463000      -0.03879706      -0.28511463       0.40124224
O        4.50455000       1.46295000       8.46585000       0.96319598      -0.37536669       1.24584736
O        1.30309000       4.37660000       0.14917000       0.17445656      -0.12385293      -0.29442403
O        1.31814000       1.46737000       0.05783000       0.22283625      -0.50574878      -0.50073602
O        4.53999000       4.45704000       8.39289000       0.26339540      -0.33535415       1.03548577
Zn       4.26295000       1.51407000       1.99438000       0.53772900      -0.41663523       0.19620443
Zn       1.45094000       4.37188000       6.60490000       0.33173863       1.29907976      -0.66634156
Zn       1.36039000       1.34296000       2.16109000      -0.74034551       1.72254601       0.33097535
Zn       4.48176000       4.61511000       6.10468000      -0.39653510      -0.47336196       1.06852983
Zn       0.09419000       1.45236000       5.44857000       0.15149731       1.14019974      -1.50137327
Zn       0.08657000       4.21864000       3.09569000      -0.28720774       0.69293886       0.11807277
Zn       3.02975000       4.49953000       1.21215000      -0.09271547       0.08723963      -0.62823783
Zn       3.08706000       1.53975000       7.27667000      -0.86785823      -0.07951568      -0.20460284
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.46395721 magmom=7.9998265 free_energy=-158.47199048 stress="-0.01603613065279351 -0.009336353480511355 -0.005093153110626142 -0.009336353480511355 -0.021504849710512017 -0.00947920550258475 -0.005093153110626142 -0.00947920550258475 -0.042641198656292366" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05010000       5.85621000       0.04134000      -0.06783529      -1.69231236       1.45636722
Cr       5.79305000       2.81338000       8.47550000       1.10820691       1.46917385       0.08175538
Cr       2.89851000       3.03542000       4.23178000      -0.29986252       0.13613763       0.32832410
Cr       2.89394000       0.10937000       4.29219000       0.05519900      -1.55229549      -1.06701710
O        5.81745000       0.07635000       1.86360000       0.39018727      -0.77845669       1.58242154
O        5.72085000       5.88158000       6.75810000       1.20200616       0.26646056      -2.65946127
O        5.65329000       2.86527000       1.89798000       1.00360866      -0.72549031       0.48900279
O        5.79125000       3.02628000       6.57271000       0.47482857      -0.13225395       0.20578267
O        2.98228000       3.03876000       6.12340000      -0.09139109       0.03874589       0.99977021
O        2.84465000       2.95009000       2.31614000      -0.56422766      -0.62899301       0.43668772
O        2.98754000       5.82432000       6.14479000      -0.57662029      -0.02454638       1.00903235
O        2.97114000       0.10203000       2.29565000      -1.27245012       0.35635442       0.64996113
O        1.54144000       4.49701000       4.43476000       0.24626735       0.08904566      -1.05201610
O        4.06226000       1.46045000       4.35080000       1.81085264       1.03484420      -0.14538257
O        4.24038000       4.55196000       4.11374000       0.05712786      -0.58477499       0.12767768
O        1.54206000       1.51651000       4.27650000       0.33679699       0.18336598      -0.84501493
O        4.58628000       1.29719000       0.11304000      -1.24010781       0.74937313      -1.78813660
O        1.24002000       4.17775000       0.17345000       1.50578376       1.76394080      -1.04733977
O        1.28863000       1.39461000       8.44607000       0.45565978       0.39375070      -0.05483955
O        4.70577000       4.36630000       0.05382000      -1.89623078      -0.05532522       0.11297788
Zn       4.22461000       1.54033000       1.97347000       0.01279591      -0.28998169       1.37320387
Zn       1.49268000       4.50705000       6.56836000       0.34733553      -0.75804819      -0.07977404
Zn       1.35097000       1.43431000       2.18675000       0.18787444       0.40175885      -0.07435179
Zn       4.55756000       4.48986000       6.06935000      -0.73155419      -0.62061756       0.49509801
Zn       0.08936000       1.51698000       5.40703000      -1.27696722      -0.44323550       0.68002411
Zn       0.13535000       4.31745000       3.07884000      -0.58158756       0.98948390      -0.02932334
Zn       2.98313000       4.48242000       1.16373000       0.19990055      -0.29857154      -0.69660580
Zn       3.11830000       1.41586000       7.36477000      -0.79559686       0.71246733      -0.48882382
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.34983045 magmom=8.000021 free_energy=-158.35991944 stress="-0.030898637938731807 0.002441642712303894 -0.011728971447989813 0.002441642712303894 -0.02327379409729557 -0.0015051236041603838 -0.011728971447989813 -0.0015051236041603838 -0.027309423363169823" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11926000       5.81063000       0.01959000      -1.10925296       0.77332891      -0.25875475
Cr       5.70269000       2.91737000       0.03083000       2.36579653      -0.69414897      -1.01462712
Cr       2.85916000       3.01804000       4.30835000       1.04078838      -0.38614414      -0.94542383
Cr       2.86244000       0.08678000       4.35333000       1.36562322      -1.48244711      -1.74052380
O        5.82018000       0.03604000       1.90247000       0.71244806       0.98049573      -0.04489144
O        0.05029000       5.74627000       6.47684000      -1.30961294       0.98980895       0.56973156
O        5.76937000       2.88113000       1.89517000      -0.18527125      -0.79856621       0.65993870
O        0.03553000       3.00555000       6.61918000       0.29930222      -0.09066727       0.35844679
O        3.11386000       3.01574000       6.10563000      -0.71000486      -0.59092261       1.43530203
O        2.58605000       2.90259000       2.41373000       2.20221023       1.00780293      -0.70749354
O        3.00248000       5.72954000       6.19614000       1.15238683       1.08938682      -0.01420832
O        2.90083000       5.89257000       2.39758000      -0.37524222       1.02473011      -0.11134191
O        1.59952000       4.42435000       4.34597000      -0.35723537       0.22615921       0.11163579
O        4.18885000       1.52156000       4.24495000       0.35067758       0.30637689      -0.16725935
O        4.25110000       4.43498000       4.13977000      -0.23963038       0.24556118      -0.24478844
O        1.61809000       1.45800000       4.25274000      -0.99059765       0.27537314       0.96040599
O        4.57382000       1.28730000       8.48800000       0.56188184       0.90604412       0.90556898
O        1.32303000       4.30280000       0.00473000       0.15836991      -0.06113531       0.29541584
O        1.33861000       1.34123000       8.32510000      -0.37577198       0.30954661       0.89878707
O        4.59614000       4.31958000       0.22575000      -0.01092231       0.85656830      -1.50338707
Zn       4.18790000       1.54820000       2.02927000       0.22299126      -0.58259190       0.70193963
Zn       1.55492000       4.60734000       6.51551000      -0.05546265      -2.32200768      -0.13225753
Zn       1.33711000       1.55940000       2.20312000      -1.01576803      -1.95239133      -0.68788802
Zn       4.60005000       4.32393000       6.07181000       0.04192583       0.77613678       0.42431538
Zn       0.01792000       1.56479000       5.38863000      -0.68405016      -1.00205175      -0.07244084
Zn       0.15569000       4.47031000       3.05896000      -0.80319349      -0.38005391       0.33292300
Zn       2.94135000       4.44848000       1.08653000      -0.88193584      -0.23255295       1.18298584
Zn       3.09427000       1.32298000       7.42404000      -1.37044978       0.80836146      -1.19211065
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.4449328 magmom=8.0000575 free_energy=-157.45320831 stress="-0.020551491141818565 0.0005314776903777424 -0.009576146568871466 0.0005314776903777424 -0.02315358734387045 0.0010456536553151532 -0.009576146568871466 0.0010456536553151532 -0.027015693974105956" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.12643000       5.80499000       8.48773000      -2.31222713       2.98185200      -0.97189725
Cr       5.73901000       2.99858000       0.03596000       1.34036225      -0.63210709       0.80298296
Cr       2.88549000       2.97419000       4.35785000      -0.18281787      -1.71054330      -0.30327443
Cr       2.91981000       5.88162000       4.30547000       0.59565047       1.13224808       0.44613747
O        0.08046000       0.14887000       1.86436000      -1.23945904      -0.85466652       0.27046910
O        0.07066000       5.80677000       6.31419000      -0.53196719      -1.06667862       1.61821395
O        5.82003000       2.82665000       1.94478000      -0.92920754       1.90846422      -0.42697310
O        0.21956000       2.96265000       6.76977000      -0.33430923       0.22126821      -1.97121847
O        3.04718000       2.87902000       6.27473000       0.18369778       1.04675679      -0.94632615
O        2.74055000       3.00171000       2.42664000       0.15061689      -0.90600122      -0.88990000
O        3.21313000       5.80925000       6.17872000      -0.23998885      -1.01362086      -0.63821258
O        2.71641000       0.08194000       2.52668000       0.75751651      -0.11011086      -2.61642209
O        1.64869000       4.41488000       4.25825000      -0.54160008      -0.10633843       1.01489857
O        4.35517000       1.61429000       4.11728000      -1.51693758      -0.55455870       0.73588432
O        4.18357000       4.31438000       4.11056000       1.49039728       1.64784178       0.38721692
O        1.61067000       1.46615000       4.38849000       0.37297654       0.04350298      -0.17143720
O        4.68033000       1.47706000       8.44979000      -1.75598691      -0.95148325       0.65165811
O        1.39872000       4.49670000       8.38720000       0.03880648      -1.47470635       0.91806327
O        1.29850000       1.30053000       8.39688000       0.73197772       0.82163530       0.35585701
O        4.52876000       4.41548000       0.08716000       0.81858866       0.23826255      -0.35352891
Zn       4.15899000       1.53097000       2.13773000       0.89938903      -0.07119937      -0.87882706
Zn       1.62757000       4.59946000       6.43834000       0.29106784      -0.85953938      -0.51650075
Zn       1.29478000       1.59825000       2.18997000       1.71863710      -0.55191128       0.83580403
Zn       4.64340000       4.17829000       6.10288000      -0.08284879       1.09799602       0.42565791
Zn       5.78535000       1.56520000       5.37670000       0.52936272      -0.27227389       0.34898085
Zn       0.12945000       4.61760000       3.05343000      -0.74182634      -1.37384882       0.22687210
Zn       2.85798000       4.39591000       1.06902000       0.44065265       0.37414076       1.38783759
Zn       2.99445000       1.27249000       7.43213000       0.04947663       0.99561924       0.25798384
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.46378705 magmom=7.9999843 free_energy=-157.47111726 stress="-0.016073391376252445 0.00422204606669542 -0.009612091806900994 0.00422204606669542 -0.02056930296083372 0.005508657719392432 -0.009612091806900994 0.005508657719392432 -0.02619096576821052" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02090000       0.03287000       8.40436000      -0.23580708       0.61105710      -0.31314511
Cr       5.85066000       3.04077000       0.06163000       0.68658764      -0.47567884      -0.62106792
Cr       2.93380000       2.83540000       4.38337000      -0.87965933       2.29892969      -1.06506855
Cr       3.00707000       5.80331000       4.23581000      -0.82175210       1.49584193      -0.95316472
O        5.84816000       0.15526000       1.78832000      -0.92661756       0.50600897       1.14078617
O        5.85135000       5.76215000       6.51126000       1.34184341       1.07783667      -0.29043066
O        5.72116000       3.12365000       1.87823000       1.31126985      -0.77807837       0.84692188
O        0.30799000       2.96235000       6.67202000      -0.62046654      -0.41117116      -0.76897387
O        2.97146000       2.92910000       6.26588000       1.13133164       0.25471447      -0.26972580
O        3.00418000       2.97701000       2.33117000      -1.67281146      -0.47268854       1.11738875
O        3.39078000       5.78198000       6.01145000      -1.24906001       0.29090820       1.94310137
O        2.69871000       0.16935000       2.31455000       0.58590517      -1.17246392       0.51720110
O        1.64246000       4.46142000       4.34715000      -0.41605595      -0.39814124      -0.86053255
O        4.25825000       1.54908000       4.15836000       0.97253834      -1.35591770       0.58369701
O        4.26738000       4.42278000       4.12355000       0.71335728      -0.89465584       0.30245089
O        1.72563000       1.49313000       4.51311000      -1.12707141      -0.81526104      -1.07847316
O        4.63408000       1.59908000       0.04754000      -1.12688421      -0.63834731      -0.78219486
O        1.35574000       4.51371000       8.44086000      -0.25650617      -0.30289671      -0.55609624
O        1.34628000       1.41120000       0.10603000       0.04864462       0.64060919      -0.64059105
O        4.66010000       4.51537000       8.32494000      -1.43033337      -0.35621809       1.13759831
Zn       4.17946000       1.50180000       2.21256000       1.91646618      -0.58762898      -2.23011016
Zn       1.72127000       4.53012000       6.32596000      -0.90820540      -0.09874635       1.32427289
Zn       1.31694000       1.60206000       2.19830000       0.10538642       0.53014448      -0.05457141
Zn       4.68778000       4.08295000       6.16780000      -0.48658590       1.13088060       0.27387850
Zn       5.68473000       1.53481000       5.38571000       1.35695688      -0.66832724       0.99120520
Zn       0.06016000       4.70194000       3.06505000       0.08560617      -1.05048084       0.52925581
Zn       2.78400000       4.36410000       1.13442000       1.04447933       1.21185633       0.07258399
Zn       2.86957000       1.27180000       7.43242000       0.85744356       0.42791454      -0.29619580
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.08210204 magmom=7.9999977 free_energy=-157.09067469 stress="-0.021907659152131356 0.003489537699787662 0.0004950242811582038 0.003489537699787662 -0.027792444105048823 0.0025796523219370647 0.0004950242811582038 0.0025796523219370647 -0.03654303495002042" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76103000       0.20161000       8.32951000      -0.19573544      -1.43834572       3.09377913
Cr       0.08875000       3.08371000       0.06890000      -1.89331777       0.60608979      -1.10064150
Cr       2.94299000       2.79130000       4.34648000      -0.91003331       0.83698073      -0.62644560
Cr       3.04744000       5.77905000       4.13273000      -1.62408218       0.28071008       0.97018930
O        5.57194000       0.21673000       1.85315000       2.70543261      -0.38898304      -0.26564258
O        0.11352000       5.87491000       6.65292000       0.57508475       0.02948655      -2.69032979
O        5.84631000       3.24424000       1.84194000       0.23895612      -1.51150605       0.92246222
O        0.29073000       2.91101000       6.48654000       0.60791327       0.69734944       1.29285523
O        3.10155000       3.00667000       6.15739000      -0.31051749      -1.24884982       0.71480155
O        2.93073000       2.84776000       2.42704000       0.26847127       0.33039428      -0.52823922
O        3.25790000       5.81267000       6.13585000      -0.89915547      -0.38156345       0.08069042
O        2.82132000       0.05051000       2.21293000      -0.34442286       0.42508128       1.46747235
O        1.62027000       4.45350000       4.26625000       0.42056133      -0.54310312      -0.44587877
O        4.22518000       1.31907000       4.30901000       0.66309182       1.07042334      -1.39214596
O        4.39178000       4.47262000       4.20756000      -0.99029245      -1.13921144       0.54775017
O        1.70115000       1.37870000       4.42263000      -0.46006024      -0.01046600      -0.86067952
O        4.47274000       1.57506000       8.47924000       0.86353522       0.38085626      -0.49655950
O        1.24337000       4.50524000       8.43038000       1.42505657       0.85933214       0.09403378
O        1.37114000       1.66120000       0.17868000      -0.31989091      -0.98248720      -0.68467969
O        4.61197000       4.49453000       8.30038000      -0.78711982      -0.06457494       0.68881735
Zn       4.28531000       1.45118000       2.17850000      -0.62537975       1.64334598      -0.61172024
Zn       1.77573000       4.45769000       6.27387000      -1.15718619       0.24987874       1.17504324
Zn       1.36056000       1.62920000       2.21421000      -0.53033336      -0.66773073       0.06451742
Zn       4.70035000       4.05696000       6.24744000      -0.38772170       2.18449286       0.30000543
Zn       5.66172000       1.46993000       5.43986000       1.46633430      -0.74157579      -0.03364939
Zn       0.00197000       4.73126000       3.10316000       0.97664660      -0.39301691      -0.12714598
Zn       2.76785000       4.38484000       1.21064000       0.68431569      -0.54164119      -1.03575607
Zn       2.78474000       1.29510000       7.41123000       0.53984941       0.45863393      -0.51290376
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.44728347 magmom=8.0001037 free_energy=-157.45242677 stress="-0.01149443381017784 0.005591752016407903 -0.004395594155208384 0.005591752016407903 -0.03339974463819114 0.008452636965353977 -0.004395594155208384 0.008452636965353977 -0.03290138875180871" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63310000       0.27899000       8.38034000       2.88432153      -2.48344620      -0.32309266
Cr       0.11007000       3.17020000       0.02580000      -1.43422020       0.11979096       0.32830114
Cr       2.90551000       2.81051000       4.28479000       0.42855343      -0.00821668       0.26116093
Cr       2.99045000       5.75740000       4.11377000      -0.29695803       0.68981365       3.33297995
O        5.81570000       0.21414000       1.82053000       0.17280892      -0.18414682      -0.07439071
O        0.35907000       0.06156000       6.56356000      -1.29693325      -1.74645825       2.01391231
O        0.11306000       3.04485000       1.89822000      -1.51193805       0.85136956       0.22458285
O        0.35799000       2.99526000       6.54686000      -0.40470871       0.31233886      -0.10141574
O        3.16616000       2.82423000       6.11350000      -0.55346225       0.27290022       0.45963414
O        2.88750000       2.81278000       2.42855000       1.36345286       0.10306950      -1.81912733
O        2.97804000       5.76546000       6.25140000       1.76409252      -0.08647769      -1.50532451
O        2.90845000       5.89520000       2.38175000       0.46748659       0.33652624      -2.25925432
O        1.71664000       4.34968000       4.07663000      -0.85379401      -0.45461056       1.06758761
O        4.24538000       1.29006000       4.21481000       0.59076614       0.77210885      -0.05286447
O        4.30842000       4.34740000       4.34918000       0.43710430       0.11532597      -0.82293698
O        1.60996000       1.27488000       4.16891000      -0.22443849       0.38213893       1.16540813
O        4.48933000       1.61972000       8.32071000      -0.54287170       0.71510837       0.46229132
O        1.29689000       4.59182000       8.45184000       0.46373252       0.36847680       0.52289519
O        1.26567000       1.71444000       0.09056000       0.40830918      -1.15121441      -0.26814739
O        4.50171000       4.47058000       8.47299000       0.55362944       0.40390759      -0.33357251
Zn       4.36688000       1.47785000       2.10314000      -0.05168055       1.01838085       0.09609330
Zn       1.76318000       4.39531000       6.29092000      -1.43309307      -0.67257054       0.93680881
Zn       1.37668000       1.61592000       2.23628000      -0.30502021      -0.94896088      -0.50038784
Zn       4.68577000       4.14236000       6.33631000      -0.72117542       1.30701432       0.06242514
Zn       5.71504000       1.38916000       5.48409000       0.25226680       1.37722474      -1.67699476
Zn       5.87094000       4.72730000       3.14112000      -0.08505368      -1.29123610      -0.17754989
Zn       2.79010000       4.38774000       1.23837000       0.23453462      -0.48739117      -1.00304995
Zn       2.73039000       1.34729000       7.35849000      -0.30571123       0.36923390      -0.01597176
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.06667129 magmom=7.9999181 free_energy=-157.07311476 stress="-0.011543454953652511 0.002660012800506345 0.0026490050128685537 0.002660012800506345 -0.024390010859406994 0.001911722621736062 0.0026490050128685537 0.001911722621736062 -0.03609742677503437" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65548000       0.22931000       8.42975000       1.13727114       1.09158474       1.94382897
Cr       0.08131000       3.27159000       0.01617000       0.03077465      -2.47333797       1.89206897
Cr       2.89408000       2.80464000       4.23746000       1.73116948      -0.53625533      -1.10016839
Cr       2.90155000       5.75908000       4.25137000       1.34504163       0.83216758      -2.73635730
O        0.27914000       0.08539000       1.73473000      -1.90009264      -0.23068528       1.25203913
O        0.29734000       5.79725000       6.79564000      -0.90865849       0.47421360      -3.61869429
O        5.86255000       2.97598000       1.94363000       0.19363021       0.53343669      -0.57769681
O        0.29441000       3.11545000       6.61790000      -1.44156536      -1.48971775      -1.24552893
O        3.08778000       2.70657000       6.04272000      -0.05516058       1.58333756       0.17514270
O        3.07786000       2.82110000       2.19043000      -2.01500305      -0.36519641       1.53616255
O        3.02397000       5.71363000       6.06716000       0.20656116      -0.02329398       1.92984961
O        3.06959000       0.02609000       2.34641000      -0.03537235      -0.15913076       0.30251894
O        1.72592000       4.20925000       4.06091000      -1.50198710       0.95304336       0.58385206
O        4.31357000       1.41007000       4.10159000      -0.06834104      -0.58790886       1.13913439
O        4.24142000       4.25455000       4.33825000       1.00858569       0.89459495      -0.29359391
O        1.54645000       1.28634000       4.17238000      -0.03532020       0.15492339       1.11462869
O        4.52970000       1.73084000       8.25438000      -0.06647019      -1.02718950       0.57932260
O        1.34403000       4.61049000       0.07742000      -0.24501937      -0.68582513      -0.43970738
O        1.18499000       1.56293000       8.47292000       0.66532948       1.12472189       0.41740619
O        4.52255000       4.57214000       0.09988000      -0.18693385      -0.01267334      -1.12374864
Zn       4.43355000       1.56904000       2.02662000       0.83975096      -1.15405245      -0.06826786
Zn       1.69217000       4.30795000       6.35387000       0.80760491       0.63450924       0.27636953
Zn       1.38394000       1.56040000       2.22436000       1.13663655       0.62511827      -0.89284200
Zn       4.63140000       4.30764000       6.43012000      -1.16153986       0.22833170      -0.83107375
Zn       5.79288000       1.36390000       5.45809000       0.19845248       0.58868686      -0.18552434
Zn       5.85486000       4.65659000       3.16112000      -0.63817002      -1.04769131      -0.52998642
Zn       2.83611000       4.36719000       1.21158000       0.60593470       0.95349935      -0.09725296
Zn       2.66560000       1.40886000       7.30282000       0.35289103      -0.87921112       0.59811863
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.98304479 magmom=8.0000685 free_energy=-157.99349056 stress="-0.023949036368312988 -0.008201922390702757 0.001349812088083117 -0.008201922390702757 -0.023084610653931723 0.006967998474740944 0.001349812088083117 0.006967998474740944 -0.02222727363991754" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77381000       0.21362000       0.04825000       0.49783210      -0.56952970      -2.38107168
Cr       0.03028000       3.23635000       0.08719000      -0.43029026      -1.92179796      -2.72521417
Cr       2.98637000       2.76661000       4.13790000       0.29825135       1.73762731       1.61385541
Cr       2.88133000       5.78510000       4.25659000       1.03890773      -0.34424210      -0.93910892
O        0.21394000       5.87541000       1.81105000      -0.02721432       1.38813557       1.20960544
O        0.00837000       5.76167000       6.62082000       1.98578250       0.84131542       0.52184912
O        5.76074000       3.05785000       1.85592000       0.67721934      -0.62082422       1.33411806
O        5.85302000       2.99925000       6.53654000       0.28211768       0.66131429       0.88623380
O        2.97767000       2.91542000       6.01809000       0.24159332      -0.20993974       1.18830682
O        2.92466000       2.77818000       2.23150000      -0.26402336       0.19976467      -0.16511396
O        3.16756000       5.75335000       6.13478000      -1.85174702       0.77949218       0.25362388
O        3.21020000       0.05216000       2.36153000      -0.88040757      -0.04119817       0.16573905
O        1.58189000       4.30449000       4.18687000       0.84169768       0.52605347       0.08393798
O        4.33088000       1.41584000       4.19528000      -0.48219846      -0.34402908      -0.30764149
O        4.27406000       4.32417000       4.23844000      -0.83720209      -0.03612707       0.12171352
O        1.57644000       1.33194000       4.39078000       1.08463897      -0.22229770      -1.73659128
O        4.60897000       1.58474000       8.33323000      -1.19895645       0.34789087       0.60121992
O        1.35249000       4.47085000       0.05674000       0.27195463       0.68782606      -0.80812652
O        1.17194000       1.60095000       8.46200000       1.52704681       0.62917065       0.73384372
O        4.57213000       4.66645000       0.04427000      -1.14195980      -1.29495725       0.35736560
Zn       4.52713000       1.60119000       1.95662000      -1.32287491      -1.35216261       1.05383494
Zn       1.64078000       4.23775000       6.43270000      -1.11675284       0.84271441      -0.39540784
Zn       1.44920000       1.52453000       2.16961000       0.09908121      -0.68087331      -0.14953602
Zn       4.51722000       4.47463000       6.47507000      -0.49807286      -1.90389270      -1.13709621
Zn       5.87031000       1.37813000       5.42079000      -0.80488658       0.44252203       0.44741488
Zn       5.80965000       4.52704000       3.15498000       0.07332458      -0.04950709       0.36112464
Zn       2.91087000       4.39309000       1.18355000       0.76654193       0.70466836       0.31925491
Zn       2.62531000       1.42957000       7.26540000       1.17059669      -0.19711657      -0.50813358
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.14532527 magmom=7.9997146 free_energy=-158.16163631 stress="-0.02323065483343246 0.00674971602980964 0.004073894279359092 0.00674971602980964 -0.04132717478859369 -0.0007166134963489289 0.004073894279359092 -0.0007166134963489289 -0.026634279895241874" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02511000       0.16210000       0.04577000       0.15867935      -1.76341781      -1.06434704
Cr       5.82875000       3.09946000       0.02167000       0.08128680      -0.52892838      -0.23397803
Cr       3.09424000       2.80076000       4.14463000      -1.71366997       0.59592302       2.19500317
Cr       2.92322000       5.79276000       4.18577000      -0.28982049       0.75939782       1.60500093
O        0.08884000       0.12187000       2.01349000       0.38168581      -0.13154054      -0.07083856
O        0.05805000       5.86684000       6.56102000       0.25855356      -0.79214124       0.76235823
O        5.84196000       3.03423000       1.91719000      -0.01191096      -0.70980647      -0.36134426
O        5.63246000       2.98946000       6.61694000       1.13849141       0.25835631      -0.23513628
O        2.96698000       3.05225000       6.11419000       0.41698411      -0.71487120      -0.49988279
O        2.74843000       2.84817000       2.34259000       1.33635246       1.04846115      -0.42791321
O        2.97893000       5.88995000       6.24483000       0.36245264      -1.95196148      -1.74399682
O        3.13727000       0.06120000       2.40987000      -0.41952755       0.14310807      -1.46374026
O        1.61980000       4.51588000       4.30761000      -0.79625333      -1.14771507      -0.44047797
O        4.24205000       1.40478000       4.25763000       1.36283387       0.22648370       0.04551449
O        4.13323000       4.36728000       4.16715000       2.06538612      -0.14530569       0.38254046
O        1.79337000       1.37712000       4.32010000      -2.11135984       0.57074558      -0.11624402
O        4.53862000       1.44348000       0.01869000      -0.52866920       1.25098169      -0.65818171
O        1.38426000       4.42884000       8.40706000      -0.35085047       0.75384702       1.41673282
O        1.31883000       1.71748000       0.07725000      -0.23353160      -0.74293503      -0.40649461
O        4.53515000       4.55797000       0.04426000       0.71871964      -0.21321606      -0.10235918
Zn       4.55643000       1.55732000       1.94506000      -1.41841711      -0.52580115       1.45465159
Zn       1.53931000       4.22415000       6.48751000      -0.98140344       1.41673663      -0.99693438
Zn       1.51083000       1.45607000       2.11440000      -0.39761387      -0.59439666       0.28019809
Zn       4.38969000       4.54669000       6.45795000      -0.05228707      -0.06134256      -0.29573602
Zn       0.02680000       1.42511000       5.40312000       0.16023889       0.56969081      -0.48899122
Zn       5.77778000       4.40498000       3.16487000       0.89130120       1.27155534       0.51552443
Zn       3.00064000       4.45538000       1.17268000      -0.78842952      -0.21233841      -0.07367641
Zn       2.64741000       1.44304000       7.21377000       0.76077857       1.37043058       1.02274860
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.3251618 magmom=8.0002404 free_energy=-158.33594002 stress="-0.016555728030006715 0.005554544152289755 0.004332600800612057 0.005554544152289755 -0.024100637332180954 -0.0017417299776891118 0.004332600800612057 -0.0017417299776891118 -0.03697764077996463" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.12543000       0.03605000       8.48714000      -1.43314765       0.66756758       2.59111985
Cr       5.76773000       2.94966000       8.44434000       1.00591317       0.03249948       2.42136255
Cr       3.09633000       2.87227000       4.27095000      -1.13643774       0.06297085      -1.52830502
Cr       2.94055000       5.82864000       4.19598000      -0.59574905       1.02334605      -0.71142149
O        0.03461000       0.18285000       2.07262000      -0.03905185      -1.74140223      -0.95936327
O        0.18497000       5.88705000       6.70318000      -1.18420113       0.40041010      -2.28715507
O        0.04957000       2.88843000       1.92336000      -0.29526896       0.25163729      -0.38500200
O        5.68337000       3.03808000       6.63578000       0.82703153      -0.17140078      -1.55457482
O        3.02264000       3.00996000       6.09012000      -0.80000504       0.45245413       1.12918151
O        2.88949000       3.06153000       2.42088000       0.23353075      -1.46446280      -0.06720159
O        2.80641000       5.77763000       6.03883000       0.64850992       0.94800468       2.16411277
O        2.95878000       0.10559000       2.30487000       0.98237589       0.05915382       0.32190168
O        1.59078000       4.56126000       4.30919000      -0.27389089      -1.30037673      -0.36577323
O        4.33138000       1.44414000       4.30300000      -0.36700177      -0.13514109      -0.28816837
O        4.22324000       4.38560000       4.18777000       0.79504329       0.63432533       1.05721630
O        1.74523000       1.49811000       4.22653000      -1.07080982      -0.23864535       0.43277843
O        4.47470000       1.47387000       0.01150000       0.34297419      -0.06654845      -0.84553962
O        1.31697000       4.51447000       0.03953000       1.10064823      -0.97224247       0.21710811
O        1.35867000       1.63363000       0.08105000      -0.38465107      -0.53573408      -0.99741538
O        4.64902000       4.45580000       0.05384000      -0.95598011       0.58113454      -0.33300695
Zn       4.50067000       1.49645000       2.01407000      -1.13377332       0.27916591       0.85717412
Zn       1.40248000       4.27963000       6.48593000       0.53963351       0.24688469      -1.01788990
Zn       1.54971000       1.37736000       2.07657000      -0.17094241       1.76904077       0.72050950
Zn       4.27816000       4.59066000       6.43080000       1.05529676      -0.20759243       0.22845770
Zn       0.06097000       1.49290000       5.37516000       0.60927526      -0.20663929      -0.01002900
Zn       5.80450000       4.35161000       3.18909000       1.31360063       0.73326155      -0.93817139
Zn       3.04495000       4.50208000       1.15780000      -0.46345409      -0.40566459      -0.35927491
Zn       2.71593000       1.49699000       7.20038000       0.85053176      -0.69600646       0.50736946
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.6463989 magmom=7.9995626 free_energy=-158.66236937 stress="-0.01855113196269154 -0.00462985358399258 0.003889840832209952 -0.00462985358399258 -0.02502986799294082 -0.008995936074016142 0.003889840832209952 -0.008995936074016142 -0.024918907486032895" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14636000       5.84532000       0.04437000      -1.20437526      -0.32155175      -0.78083720
Cr       5.76066000       2.78743000       0.00709000       1.02750207       2.26443478      -1.77289006
Cr       3.00944000       2.95268000       4.32179000      -0.36623127       0.75201256      -0.42035340
Cr       2.91544000       5.90688000       4.20031000       0.16518101       0.04255273       1.02097899
O        5.84949000       5.83558000       1.88012000      -0.35030363       1.28651897       0.43170367
O        0.06515000       0.04436000       6.61381000      -0.67315637      -0.88084479       0.36928564
O        0.08641000       2.77073000       1.82640000      -0.03001502      -0.06048647       1.06647986
O        5.87783000       3.06563000       6.47132000      -1.05537406      -0.22674081       2.03772409
O        2.93325000       3.04308000       6.15633000      -0.17794875       0.57010587       0.36526856
O        3.14980000       3.01193000       2.51469000      -0.18778866      -0.04634913      -1.89148776
O        2.76649000       5.81535000       6.11025000      -0.41436361       0.52628383       0.88778961
O        2.96879000       0.14220000       2.28572000       0.13363911      -0.53496194      -0.33247183
O        1.57994000       4.39366000       4.24573000       1.05940819       0.18828889       0.13288945
O        4.31848000       1.49171000       4.29039000      -0.41202282      -0.24128361      -0.06483959
O        4.35586000       4.49858000       4.38418000      -0.71726275      -0.41244331      -0.64322078
O        1.61282000       1.60521000       4.21758000       1.01462340      -0.67528111      -0.78217702
O        4.50877000       1.52937000       8.31138000      -0.19069829      -0.94362991       0.79445423
O        1.35465000       4.46985000       0.23281000       0.27317647      -1.04542392      -1.50270346
O        1.29498000       1.40383000       8.39658000       0.65457071       0.70644385       1.00967297
O        4.67209000       4.46150000       8.47924000      -1.09939540      -0.75607686      -0.27094307
Zn       4.39093000       1.44870000       2.13871000       1.13881504       0.23331043       0.31635290
Zn       1.29315000       4.36091000       6.42111000       1.56555739       1.34166782      -0.85000867
Zn       1.56629000       1.38791000       2.06649000      -1.09098207       1.07092521       0.17775265
Zn       4.22886000       4.62339000       6.42344000       1.68788975      -0.53732894       0.49107702
Zn       0.11256000       1.55075000       5.34912000      -0.78858216      -0.59434157       0.07561146
Zn       0.02011000       4.33798000       3.16198000      -0.39404107      -0.16740424      -0.33026317
Zn       3.06049000       4.52270000       1.13107000       0.27224753      -0.72811690       0.22707661
Zn       2.83408000       1.52014000       7.22314000       0.15993053      -0.81027968       0.23807829
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.23255787 magmom=7.9998145 free_energy=-158.24788314 stress="-0.029905105746753386 0.0022690334029370454 0.0010438931814926158 0.0022690334029370454 -0.036723951539513064 -0.007087740110906005 0.0010438931814926158 -0.007087740110906005 -0.031107587692244525" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11432000       5.71590000       0.03520000      -0.84179604       0.23030660      -1.09165660
Cr       5.81253000       2.73014000       8.46442000       0.29104501       1.30576500       0.25442769
Cr       2.92800000       3.05393000       4.31704000       2.44233600      -1.57733167      -0.66616554
Cr       2.90792000       0.06728000       4.26757000       0.43399225      -0.95846800       0.72959178
O        5.72297000       5.78325000       1.78232000       0.05170871       0.51430662       1.95501854
O        5.68515000       5.89476000       6.59510000       1.14132356       0.22231677      -0.42899598
O        0.07739000       2.67028000       1.89216000      -0.38863912       0.87871135       0.41546976
O        0.00842000       3.02001000       6.66811000       0.19409228      -0.07411764      -1.69687875
O        2.80853000       3.17960000       6.22444000       0.55869615      -0.57033958      -0.19642096
O        3.29558000       2.97470000       2.37464000      -1.62352164       0.70344712       0.29925276
O        2.66880000       0.03106000       6.22822000      -0.10959859      -1.17743845      -1.20774294
O        2.99585000       0.03724000       2.33767000      -1.15242192       0.45629075      -0.48861678
O        1.74885000       4.35092000       4.15838000      -2.56808902       1.77595648      -0.29520486
O        4.13536000       1.49175000       4.30530000       1.95624399       1.08011893       1.22275869
O        4.28044000       4.58798000       4.43836000       0.72990328      -0.91825347      -0.95336893
O        1.68251000       1.55704000       4.10909000      -1.82880329       0.29462227       0.58754451
O        4.55551000       1.45908000       8.31164000       0.04089337      -0.65479688       1.27419009
O        1.35838000       4.30742000       0.14478000      -0.41364923       0.03259778      -0.63408087
O        1.27047000       1.27760000       8.38700000       0.92077290       0.58320092       0.79054887
O        4.56687000       4.34143000       8.38311000       0.26446590      -0.35294123       0.64961216
Zn       4.34579000       1.41227000       2.27014000       1.87769418      -0.27703422      -0.92992322
Zn       1.25163000       4.50522000       6.31632000       0.58039074       0.14664203       0.32410681
Zn       1.53119000       1.46171000       2.06545000       0.76328031      -0.43575454      -0.23121861
Zn       4.26487000       4.62669000       6.44569000      -0.76612082      -0.86091974      -0.15682657
Zn       0.13252000       1.57961000       5.33928000      -0.62786878      -0.49463004       0.23874085
Zn       0.10910000       4.31679000       3.10290000      -1.14760714      -0.19280821      -0.33606471
Zn       3.08600000       4.49800000       1.11478000      -0.19478398      -0.74045729       0.03126542
Zn       2.97094000       1.51569000       7.26532000      -0.58393907       1.06100835       0.54063738
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.87324149 magmom=7.9998114 free_energy=-157.8854804 stress="-0.017589958693772497 -0.004103362971753582 0.0042665455426423365 -0.004103362971753582 -0.01785074295099838 -0.0031341516626878997 0.0042665455426423365 -0.0031341516626878997 -0.02331900994245241" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03780000       5.58615000       8.46900000      -0.72514369       3.08662149       2.10654857
Cr       0.00710000       2.73603000       8.42499000      -0.41459211      -1.64430736       1.00167106
Cr       2.96216000       3.10500000       4.26107000      -0.94318221      -0.59082918      -0.41890295
Cr       2.94659000       0.08984000       4.36771000      -0.04070860      -0.12929520      -3.31393284
O        5.64378000       5.84958000       1.92837000       0.94871296      -0.55875378      -1.12935945
O        5.67098000       5.88468000       6.58144000       0.14039243       0.12457750       0.09301309
O        5.86470000       2.73721000       2.02255000       0.13567366      -0.47227887      -1.18983764
O        5.86793000       2.90124000       6.63187000      -0.05768093       1.06121780      -0.56241525
O        2.75456000       3.20288000       6.19355000       0.47656569      -0.17915325       0.39859969
O        3.08838000       3.00572000       2.32532000      -0.35382175      -1.56267780       0.61853284
O        2.60596000       0.02887000       6.08198000       1.39879743       1.31868795       2.61564079
O        2.79029000       0.01395000       2.39997000       0.80323594       0.90926270      -0.59195915
O        1.59485000       4.62825000       4.10003000       0.46181054      -1.26328448       1.79894469
O        4.19083000       1.55687000       4.54989000       0.29202471       0.00498272      -1.08566912
O        4.24559000       4.54446000       4.24406000       0.26909842       0.45634043       0.65933713
O        1.57523000       1.51552000       4.12492000       0.71969781       0.58595942       0.33341783
O        4.63677000       1.29112000       0.08801000      -0.90454471       0.23107182      -0.80565970
O        1.22476000       4.21702000       8.41601000       1.51361836       0.40185928       1.08506727
O        1.32880000       1.26605000       0.03105000       0.64131387      -0.05605360      -0.37996869
O        4.55389000       4.13838000       8.42554000      -0.26734455       1.00629731      -0.13919130
Zn       4.39426000       1.37439000       2.36059000      -0.07626612       0.34232974      -0.59064623
Zn       1.24375000       4.66482000       6.20822000      -0.42260478      -2.42313606      -0.29343298
Zn       1.52600000       1.52725000       2.05303000      -0.00785093      -0.51453836       0.04142406
Zn       4.26545000       4.57972000       6.46315000      -0.89401885      -1.25194889      -0.66180978
Zn       0.11372000       1.57538000       5.34606000      -0.18677842      -0.77534556      -0.38837629
Zn       0.13672000       4.28614000       3.02153000      -1.14725292       0.88685530       0.09349792
Zn       3.10425000       4.43417000       1.10426000      -0.71294568       0.68161671       0.45865113
Zn       3.09179000       1.55870000       7.33378000      -0.64620556       0.32392223       0.24681531
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.26368886 magmom=7.9999627 free_energy=-157.27384183 stress="-0.010161950498235607 -0.006488455033633705 0.0008867696741764865 -0.006488455033633705 -0.014730641917752793 -0.0053945189486564755 0.0008867696741764865 -0.0053945189486564755 -0.04030829467337588" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80836000       5.61625000       0.04264000       1.81948797       0.45660624      -0.91664840
Cr       0.08254000       2.66087000       8.44275000      -0.08669803       0.42749221      -0.92290514
Cr       2.97734000       3.12323000       4.19689000      -1.13962313      -0.48421104       3.23273093
Cr       2.97169000       0.12065000       4.30355000      -1.15847662       0.61241885       1.11090832
O        5.78251000       5.79921000       1.83148000       0.27731971       0.46952139       1.27818480
O        5.71493000       0.00484000       6.61533000      -0.92044900      -0.31911239       0.32803856
O        5.74566000       2.75278000       1.89057000       0.35184351      -0.28071024       0.28632380
O        5.83083000       3.02454000       6.53234000      -0.11048246       0.12405571       1.10247954
O        2.80629000       3.15695000       6.11503000      -0.13702012       0.06871050       0.58857669
O        2.77418000       2.83193000       2.47437000       1.66519777       2.17410032      -2.46720286
O        2.85288000       0.18786000       6.23340000       0.05573916      -1.78231491      -0.79809403
O        2.76710000       0.12382000       2.41626000       1.39530514      -1.00344150      -0.94101499
O        1.54137000       4.66745000       4.32363000       0.26711631      -1.10620842      -3.04440832
O        4.19371000       1.66091000       4.56526000       0.68161504      -0.63647789      -2.27061269
O        4.19862000       4.49185000       4.12936000       0.92537737       0.72497575       0.16264916
O        1.62804000       1.61014000       4.25559000       0.12742106      -0.30142393      -0.18078668
O        4.58582000       1.20602000       0.21564000      -0.51118983       0.75164913      -1.08324124
O        1.27618000       4.22774000       8.41413000       0.35528700       0.68456348       0.86472320
O        1.40571000       1.30097000       0.06091000      -0.61963529       0.25959383      -0.80806282
O        4.56266000       4.09246000       8.48644000      -0.36811844       0.77600628      -0.16851956
Zn       4.45569000       1.34417000       2.41395000      -0.22661803       0.01580119      -0.56763764
Zn       1.22128000       4.71701000       6.09944000       0.36101203      -1.32020937       2.71521158
Zn       1.51370000       1.56437000       2.03775000      -1.56309716      -1.50926955       0.01768768
Zn       4.21425000       4.46468000       6.44662000       0.35318439       0.28839938       0.05639223
Zn       0.08805000       1.51999000       5.34167000      -0.08593794       0.03350934       0.45880699
Zn       0.10850000       4.29870000       2.93518000       0.21016126       0.17913935       1.42468278
Zn       3.07599000       4.39596000       1.12538000      -1.29851847       0.29374918       0.73651862
Zn       3.18760000       1.62709000       7.42375000      -0.62020318       0.40308709      -0.19478050
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.39412111 magmom=8.0000719 free_energy=-156.40825984 stress="-0.026301239740322144 0.009804871614064686 -0.006165061305830284 0.009804871614064686 -0.03394807249954849 0.005654110116446907 -0.006165061305830284 0.005654110116446907 -0.0534062783086143" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75817000       5.70398000       0.07692000       1.12219692      -1.11951732      -0.38364890
Cr       0.15100000       2.61649000       8.39560000      -1.45928774       3.76922379       1.31142772
Cr       2.93274000       3.11578000       4.27310000       1.11228682       0.35514288      -2.40729310
Cr       2.93357000       0.18711000       4.25080000       0.68545580      -2.18951365       0.38124900
O        0.16262000       5.84597000       1.87796000      -0.17928713       1.48371238       0.48702828
O        5.64941000       5.89442000       6.71902000       1.31153699       0.37552809      -1.64792320
O        5.70882000       2.69484000       1.76397000       0.65234403       1.10714347       1.21185848
O        5.77468000       3.19378000       6.70576000       0.25794262      -1.47786477      -2.35829232
O        2.83799000       3.07419000       6.08891000      -0.76333080      -0.41980943       1.54934579
O        2.74196000       3.02752000       2.36555000      -0.12264480      -2.28065490       1.32708204
O        3.16629000       0.05765000       6.25716000      -1.95937309       0.26131219      -1.08582936
O        3.03109000       0.08960000       2.30725000      -1.10162067       0.60785541       0.05977375
O        1.61258000       4.48023000       4.12993000      -0.76597024       1.21957207       1.43367137
O        4.22729000       1.65027000       4.15416000       1.35071930       0.33411986       3.49190758
O        4.23893000       4.55163000       4.06108000       0.12188321      -0.63912051       0.84585733
O        1.73485000       1.61771000       4.35877000      -2.15129189      -0.29921843      -0.35501598
O        4.53469000       1.29059000       0.16139000       1.31188954       0.02850048       0.56270489
O        1.35305000       4.31001000       0.13143000      -0.91922296      -0.35398596      -1.30276765
O        1.36838000       1.37527000       8.39746000       1.05691247      -1.21695906      -0.23869621
O        4.56825000       4.28720000       0.04231000      -0.39831491       0.06920066       0.40254647
Zn       4.51644000       1.30866000       2.42308000       0.46866898      -0.04191194      -3.57724544
Zn       1.21295000       4.69525000       6.10249000       0.76118698      -0.43622157       0.78045614
Zn       1.43314000       1.53151000       2.02652000       1.47038202      -0.49222562       0.58433992
Zn       4.17585000       4.35042000       6.43060000       1.22241453       1.15246534       0.51861170
Zn       0.05939000       1.44477000       5.36341000      -0.74625133       0.57686075       0.55155354
Zn       0.07549000       4.32328000       2.90989000      -0.40096053      -1.23173080       0.74790684
Zn       2.97462000       4.37710000       1.19086000       0.05187407       1.45552225      -0.95149701
Zn       3.24185000       1.72374000       7.50167000      -1.99013821      -0.59742566      -1.93911167
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.91067639 magmom=7.9999859 free_energy=-156.91172087 stress="-0.029488664081497504 -0.004561778405148977 -0.006699604613279351 -0.004561778405148977 -0.0487709279211572 0.003244537495126081 -0.006699604613279351 0.003244537495126081 -0.024830053305943234" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80139000       5.74833000       0.05608000       1.85871938       1.33575361      -0.25520777
Cr       0.17433000       2.75802000       8.40355000      -0.22192904       0.45027747      -0.00302036
Cr       2.92310000       3.11923000       4.25027000       1.23781292      -1.59067241       0.36912389
Cr       2.93030000       0.15456000       4.22930000       0.10836780       0.06793740      -1.25248338
O        0.29491000       0.13991000       2.00747000      -2.15097973      -2.99584726      -1.04935415
O        5.79472000       5.89534000       6.62505000      -0.58607642      -1.09633630       0.88822362
O        5.81190000       2.85667000       1.80859000       0.17246336      -0.70613344      -0.25259865
O        5.77844000       3.02715000       6.57705000      -0.21015957       0.72293701       0.13399061
O        2.72914000       2.95365000       6.22647000      -0.20760202       2.37781601      -1.67171237
O        2.79278000       2.88997000       2.46656000       0.13927172      -0.20623314      -1.53914818
O        3.06973000       5.83484000       5.97584000      -0.55300360       0.03778838       2.35302586
O        3.09279000       0.13428000       2.25829000      -0.90713604      -0.05939298       0.70810606
O        1.63884000       4.49059000       4.08059000      -0.64223466       0.76789090       1.27135229
O        4.43376000       1.64370000       4.28951000      -2.58099834       0.03922012      -1.08140028
O        4.27570000       4.54027000       4.15426000      -0.19805079      -0.74105213       0.07777144
O        1.57374000       1.47518000       4.36901000       1.52449950       0.24728626      -1.15471692
O        4.73764000       1.41236000       0.13969000      -1.91861255       0.11078547      -0.93983952
O        1.17888000       4.34507000       0.12622000       1.82987169       0.09952913      -0.60004122
O        1.39467000       1.38163000       8.18596000      -0.38176162       0.27772878       1.47649093
O        4.52986000       4.54718000       0.15634000      -1.25520170      -1.73641247      -0.39918665
Zn       4.59662000       1.27583000       2.27703000      -0.30497526       1.28896435       0.26375862
Zn       1.24842000       4.64470000       6.17256000       1.06611197      -1.08917826      -0.22437410
Zn       1.43091000       1.48015000       2.04788000       3.05508143       1.94945109       0.77406940
Zn       4.19777000       4.28544000       6.43500000       0.90390993       0.63671506      -0.06801573
Zn       5.87340000       1.39688000       5.42244000       0.21738877       0.79822787       0.27742551
Zn       0.01714000       4.30083000       2.92908000      -0.04659978       1.17779669       1.23640218
Zn       2.85615000       4.42641000       1.22816000      -0.25955471       0.08834024       0.06756129
Zn       3.20633000       1.78879000       7.50026000       0.31137736      -2.25318744       0.59379759
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.46914057 magmom=8.0000904 free_energy=-157.47879929 stress="-0.026956931276674388 0.004638251322310146 -0.007111163926678115 0.004638251322310146 -0.046345981826225395 0.000585705151240714 -0.007111163926678115 0.000585705151240714 -0.038340136919066944" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04781000       5.85741000       0.02377000      -1.58102072       0.45173426      -0.64646673
Cr       0.16181000       2.93220000       8.41035000      -2.08086057      -0.24378716      -0.47846290
Cr       2.96623000       3.05732000       4.21782000      -1.38205924      -0.09196808       0.55997659
Cr       2.94965000       0.11238000       4.19123000      -0.81427020      -0.73201854       2.06730536
O        0.10120000       5.83754000       1.91804000       0.68037324       1.30129039       0.22301640
O        5.82213000       5.72068000       6.64183000      -1.01048363       0.52695108      -1.04997986
O        0.08192000       2.86320000       1.80103000      -0.00268796      -0.90967799       0.72699537
O        5.76346000       2.96094000       6.52056000       0.20812612       0.76408859       0.67250610
O        2.61866000       3.15892000       6.12342000       1.37533582      -1.68004130       0.38062424
O        2.93792000       2.68362000       2.42387000       1.25704898       2.58804102      -1.20538746
O        2.82357000       5.82936000       5.99408000       1.45054792       0.82717639       1.49309031
O        2.95977000       0.14813000       2.36011000       1.11774520      -0.94063716      -1.14368454
O        1.61684000       4.59678000       4.23833000      -0.63675076      -1.30940779      -1.77275067
O        4.17308000       1.62372000       4.39474000       1.62460050      -1.09284402      -0.52769280
O        4.24039000       4.39491000       4.26185000       0.54902819       0.60467185      -0.72526769
O        1.62666000       1.37527000       4.19298000      -1.12989867       1.55599498       0.83773971
O        4.71653000       1.53104000       8.47879000      -0.17211584      -0.40156212       0.51441595
O        1.23470000       4.38279000       8.49098000       1.68875398      -0.01958195       0.23174317
O        1.38212000       1.45131000       8.26045000       0.47842839       0.03259472       1.07967268
O        4.35970000       4.55080000       0.14168000       1.20593919      -0.73039063      -1.11595720
Zn       4.65502000       1.30346000       2.11774000      -1.50932601       1.05116147       0.53292680
Zn       1.33171000       4.54048000       6.23099000      -0.29951754      -0.24838415      -0.09935550
Zn       1.54023000       1.49150000       2.09820000      -1.40825590      -0.75698643      -0.55229841
Zn       4.27060000       4.25988000       6.44406000      -0.05598297       1.31035471       0.60373273
Zn       5.82241000       1.37920000       5.48539000       0.49487373      -0.39058035      -0.77670059
Zn       5.83170000       4.32296000       3.00897000       0.33472863      -0.10904849       1.39028041
Zn       2.74886000       4.49279000       1.25259000       0.82431041      -0.74407057      -0.03668931
Zn       3.15892000       1.75644000       7.49751000      -1.20661029      -0.61307273      -1.18333217
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.71750726 magmom=8.0000932 free_energy=-158.73116583 stress="-0.004568778688297784 0.0024188578897530746 -0.004863375041703767 0.0024188578897530746 -0.013330665934530656 0.001741570550821509 -0.004863375041703767 0.001741570550821509 -0.03213098076808487" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08225000       0.04077000       8.45606000      -0.18755390      -0.57788492      -0.35414597
Cr       0.06104000       3.03404000       8.40811000      -0.38206278      -0.37771579       2.06920467
Cr       2.94320000       2.98993000       4.20262000      -0.85078756      -0.34270203      -1.50496266
Cr       2.91761000       0.04810000       4.26897000      -0.72714790      -0.61699513       0.98751000
O        0.03881000       5.81624000       1.78775000       0.05245671       0.08840783       0.93737129
O        5.69181000       5.69608000       6.59959000       1.11227903       0.79403400      -0.59477351
O        0.17811000       2.75419000       1.86104000      -0.43787718       1.55274352       0.38324735
O        5.80180000       3.01660000       6.59508000       0.73375127      -0.74065216      -1.60933514
O        2.79449000       3.07613000       6.07196000       0.25720272      -0.20751928       1.12634593
O        3.21850000       2.93745000       2.22564000      -0.65223954      -1.17060386       1.02127150
O        2.85970000       0.06136000       6.20185000      -0.11837631      -0.70067351      -0.71294111
O        2.99828000       0.05396000       2.36280000       0.24508241       1.48760222       0.10615009
O        1.58459000       4.47777000       4.11243000       0.78005505       0.18646874       0.57695827
O        4.08014000       1.46547000       4.35086000       2.08397565      -0.04342175      -0.15912260
O        4.27362000       4.36666000       4.24554000      -0.47560384       0.96275738       0.81434833
O        1.54004000       1.49589000       4.17055000      -0.19660750      -0.01448915       0.53720294
O        4.67886000       1.51969000       8.43371000      -0.44130618       0.06998914       0.23738690
O        1.45073000       4.48467000       8.39693000      -1.44233432      -0.24570199      -0.50292206
O        1.33948000       1.50736000       0.00975000       0.59234986      -0.31551840      -0.93392896
O        4.49372000       4.45170000       8.45322000       1.06774419      -0.17013245       0.86018670
Zn       4.62754000       1.37977000       2.01624000      -1.54201014       0.51826436       0.57100056
Zn       1.38957000       4.44635000       6.27220000       0.15067077       0.55882007      -0.12144891
Zn       1.59220000       1.47909000       2.12469000       0.64087418      -0.07298393      -0.06313287
Zn       4.31730000       4.30121000       6.46596000      -1.26105619       0.97890484      -0.67526867
Zn       5.81844000       1.35737000       5.50681000       0.25273055       0.50746843      -0.88261205
Zn       5.79110000       4.34261000       3.12846000       0.37930685      -0.35143945      -0.83951725
Zn       2.71045000       4.50461000       1.27174000       1.20115568      -0.85473495      -0.75316416
Zn       3.07137000       1.68985000       7.43900000      -0.83467160      -0.90229179      -0.52090863
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.47268662 magmom=7.9996942 free_energy=-158.47620249 stress="-0.011823416903026128 0.014816948501062537 0.0014463380565639073 0.014816948501062537 -0.03429000356562936 0.0024051277493213567 0.0014463380565639073 0.0024051277493213567 -0.020133458347365747" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08066000       0.06857000       8.39897000       0.70939799       0.10945533       0.89015422
Cr       5.85297000       3.08826000       0.00135000       3.22181902      -3.44253703      -0.68007353
Cr       2.89831000       2.91881000       4.13282000       1.53507541      -0.66334864       1.34368769
Cr       2.86665000       5.88203000       4.39434000       1.10151076       1.52286288      -2.26436457
O        0.05372000       5.85472000       1.77893000       0.04893497       0.29222925       0.68662452
O        5.77534000       5.80144000       6.53535000       0.23677822      -1.17609450       0.44547912
O        0.16811000       2.91938000       1.91399000       0.33409539      -0.61065291      -0.39529530
O        0.09054000       2.95390000       6.52712000      -0.22827870       0.63466862       0.89017877
O        3.02942000       2.94969000       6.09028000      -0.62296964       1.14441646      -0.47490761
O        3.30667000       2.99223000       2.31145000      -1.07029684      -0.30015545      -0.01004674
O        2.89225000       0.04407000       6.18319000      -0.37234944      -0.98104574       0.84828591
O        3.09177000       0.16604000       2.39434000      -0.98819059      -0.83841744      -0.48264140
O        1.69526000       4.35232000       4.07111000      -1.17206471       1.33861359       0.48840639
O        4.25959000       1.38204000       4.27155000      -1.00120676       0.13851262      -0.31190810
O        4.17978000       4.48310000       4.34252000       0.84353900      -0.67794111      -0.06801580
O        1.49913000       1.59959000       4.26075000       1.02813863      -0.76079723      -0.53001967
O        4.65761000       1.50550000       8.43239000      -1.09108714       0.41808373      -0.06441766
O        1.37328000       4.51899000       8.29248000       1.05777833      -0.37145496       1.42333866
O        1.34405000       1.51275000       0.04456000       0.36419486       0.09921731      -0.49581801
O        4.76145000       4.36934000       8.46213000      -3.53918163       2.64107516       0.50821886
Zn       4.53519000       1.46595000       1.97131000       0.51426670      -0.40226782       0.81850736
Zn       1.43597000       4.39795000       6.29584000       0.21078656      -0.36597945      -0.39149185
Zn       1.64792000       1.46643000       2.13795000      -1.00075326       0.08556198      -0.34719148
Zn       4.30339000       4.38282000       6.45556000       0.56002390       0.05852937      -0.71063214
Zn       5.82901000       1.37026000       5.47539000      -0.33209342       1.29668981      -1.23820162
Zn       5.77319000       4.34352000       3.18750000      -0.26445288       0.70335292      -0.34120697
Zn       2.73525000       4.48189000       1.25827000      -0.01159021       0.59311230      -0.31770131
Zn       2.95311000       1.58882000       7.36747000      -0.07182454      -0.48568903       0.78105228
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.72839983 magmom=7.9999899 free_energy=-158.739068 stress="-0.014158312844855615 -0.005548464341940796 0.0012510404620678884 -0.005548464341940796 -0.016635605128660233 -0.0005308323245756352 0.0012510404620678884 -0.0005308323245756352 -0.028658730400817494" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09026000       0.08392000       8.41706000      -0.91121558      -1.30003051       1.50280351
Cr       0.01318000       3.00044000       0.04900000      -0.48626243       1.04586444      -1.17249256
Cr       2.93386000       2.81704000       4.16620000       0.66785689       2.58857356       1.83672678
Cr       2.89850000       5.89472000       4.37808000       0.52868667      -0.35536326      -2.07202391
O        0.11767000       0.07258000       1.86817000      -0.47870777       0.59079159       0.16253242
O        0.06427000       5.74202000       6.56939000      -0.57600209       0.96932401      -0.79368253
O        0.18956000       3.00962000       1.85560000       0.03582830      -0.93335910       1.10024911
O        0.20680000       2.97178000       6.64986000      -1.15523918      -0.38749717      -0.47295499
O        3.10863000       3.00971000       6.02737000      -0.75087003      -1.13131588       1.08714307
O        3.15014000       2.96282000       2.40724000      -0.06173051       0.18331374      -1.75952838
O        2.81386000       5.75456000       6.24847000       0.41238423       1.30665364       0.09309406
O        3.01694000       0.12241000       2.36897000      -0.06641465      -0.33099157       0.13469064
O        1.68200000       4.39938000       4.15720000      -1.01725694      -0.11781369       0.08516353
O        4.27183000       1.38281000       4.15144000       0.62938356       0.17967798       0.91106171
O        4.18274000       4.51473000       4.38673000       1.56081631      -1.19780187      -0.98204351
O        1.69109000       1.52116000       4.28112000      -1.72844867      -0.57949798       0.37044707
O        4.53649000       1.56736000       8.39788000       0.72931880       0.08202276       0.29663998
O        1.38498000       4.47760000       8.46025000      -0.72974333      -0.19240482      -0.43465749
O        1.37435000       1.51452000       8.47802000      -0.66388726       0.14398098       0.85321163
O        4.55157000       4.59253000       0.12088000       0.65706069      -0.98174531      -0.93038968
Zn       4.45763000       1.52980000       1.97706000       0.76984861      -1.03050359       0.22506185
Zn       1.50244000       4.33181000       6.29824000      -0.12450855      -0.27412152       0.08631252
Zn       1.65138000       1.45384000       2.12892000      -1.38692608       0.11777779      -0.60987897
Zn       4.32146000       4.47406000       6.41724000       1.55817954      -0.23208774       1.11200786
Zn       5.82545000       1.45309000       5.37659000      -0.04861338       0.06361674       0.32584401
Zn       5.74548000       4.38511000       3.21782000       0.40223328       0.93356470      -0.48767140
Zn       2.77650000       4.48936000       1.22119000       1.03406151       0.27382136       0.13200399
Zn       2.82680000       1.45755000       7.32001000       1.20016807       0.56555070      -0.59967033
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.88934416 magmom=7.9998814 free_energy=-157.90136487 stress="-0.022490948364985656 -0.006690576064358959 0.0065052919476479235 -0.006690576064358959 -0.021423714473414943 -0.0069274031501333965 0.0065052919476479235 -0.0069274031501333965 -0.03759966094120152" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03455000       0.02196000       0.04494000      -0.99411413       0.41891569      -1.06047308
Cr       0.05964000       2.93033000       0.04297000      -1.89900424       1.14753377       0.97678568
Cr       3.02179000       2.82746000       4.32538000      -1.35179701       1.71114530      -2.14807680
Cr       2.98603000       5.88113000       4.19179000      -1.00935928      -1.83843305       2.50143664
O        0.08943000       0.29879000       1.98253000      -1.07874311      -2.08191398       0.22941873
O        0.12754000       5.84618000       6.56654000      -0.63640063       0.15133234       0.57511220
O        0.16515000       2.91300000       1.90469000      -1.12969873       0.76794445       0.70380758
O        0.08725000       2.95898000       6.72631000      -0.25007842       0.75335399      -2.17151209
O        3.05130000       2.87594000       6.12553000       0.26069832       0.51556551       1.42077357
O        2.88128000       2.91759000       2.30378000       0.80108918      -0.91616978       0.69881786
O        2.82700000       5.71324000       6.30435000       1.16736528      -1.03179546      -1.62464491
O        2.91343000       5.90003000       2.42496000       0.65122121       1.11695986      -1.36820716
O        1.53544000       4.45466000       4.29630000       1.16076659      -0.68388425      -0.32159917
O        4.32099000       1.45600000       4.17561000      -0.05912357      -0.43025232      -0.38407179
O        4.32216000       4.37423000       4.27672000      -2.16901299       0.11882404       1.39077821
O        1.72135000       1.32992000       4.36624000      -0.32540461       1.21501055      -0.17285581
O        4.55251000       1.63406000       8.40848000       0.15833270      -0.86708137       0.52789519
O        1.21535000       4.43048000       0.13657000       0.76275330       0.57917828      -0.42542923
O        1.28327000       1.53411000       0.05427000       1.59847157      -0.73715161      -0.55123485
O        4.43413000       4.72304000       0.11078000       0.97785743      -1.27061750      -0.74782073
Zn       4.40852000       1.55466000       1.99904000      -0.15837975       0.30706354       0.23796722
Zn       1.57146000       4.23329000       6.30511000      -1.20315358       0.67510374       0.29373545
Zn       1.57983000       1.45103000       2.08292000       0.19224664       1.04348949       0.54106331
Zn       4.43489000       4.57775000       6.42696000       0.58225594      -0.49628746       0.45051683
Zn       5.82087000       1.56784000       5.27040000       1.14260328      -0.68428037       1.35807247
Zn       5.75233000       4.49679000       3.20574000       2.41774021       0.17930248      -1.85012933
Zn       2.87902000       4.51223000       1.17392000      -0.17020162      -1.05937781      -0.39395346
Zn       2.72760000       1.32894000       7.24637000       0.56107004       1.39652192       1.31382747
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.72935026 magmom=7.9999298 free_energy=-157.74127146 stress="-0.03894621594767937 -0.011407538334240559 0.0010449733370619411 -0.011407538334240559 -0.040881727045358224 -0.004553315979830831 0.0010449733370619411 -0.004553315979830831 -0.01969875663535834" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79948000       5.89205000       0.12154000       1.49624348       2.13899420      -1.34622042
Cr       0.02531000       2.89680000       0.06970000      -1.31573130       1.54520749      -0.68822959
Cr       3.03216000       2.91006000       4.40482000      -2.35087810      -2.52962177      -0.62341046
Cr       3.00650000       5.77094000       4.13293000      -1.39370748       1.87937035       1.32550430
O        5.74797000       0.17606000       2.05403000       0.60382971       0.96569624      -0.88385026
O        0.08251000       0.12711000       6.71533000       0.42512811      -0.19590521      -0.36631822
O        5.78928000       2.94745000       2.00848000       0.63232851       0.23996855      -0.07157686
O        5.77777000       3.07821000       6.54848000       1.01141651       0.33367418       0.54411478
O        3.03189000       2.84372000       6.33168000       0.08470160       0.84341152      -1.13752680
O        2.80733000       2.79118000       2.35347000       0.99034539       1.64118963       0.17710405
O        3.06025000       5.61465000       6.05330000      -1.16252938       1.18510649       1.36256477
O        2.93752000       0.03286000       2.31057000       0.01049828       0.04089588      -0.21599921
O        1.63170000       4.40458000       4.33566000      -0.79306726      -0.40781383      -0.93550209
O        4.27733000       1.47021000       4.17634000       0.45114091      -0.69260561       0.16507125
O        4.15615000       4.27651000       4.32041000       2.69173037       1.30337756      -1.19401354
O        1.73158000       1.34045000       4.41718000       0.28250257       0.36136543      -0.63213858
O        4.60837000       1.55873000       0.01542000      -0.75279436      -1.02220076      -0.23115980
O        1.09167000       4.47830000       0.19481000       2.28504287      -0.35861946      -0.11984705
O        1.33513000       1.46707000       0.05460000      -0.07677887      -0.17934709       0.48156766
O        4.54088000       4.59428000       8.47080000      -1.61207794      -1.97847520       0.74843286
Zn       4.35185000       1.59371000       2.03361000      -0.54017643       0.00049845       0.87854849
Zn       1.58322000       4.16186000       6.33430000      -0.80743489       1.07239938       0.59487457
Zn       1.49020000       1.48587000       2.06365000      -1.02473112      -0.28883171       0.67693053
Zn       4.59636000       4.65752000       6.45934000       0.21546025      -1.22484523      -0.32929263
Zn       5.86938000       1.65144000       5.23245000       0.11607841      -0.81658950       0.68753613
Zn       5.86672000       4.61773000       3.11081000       0.59343042      -2.08314169       1.09964562
Zn       2.98651000       4.47917000       1.11341000      -0.74197354      -1.15680699      -0.01506267
Zn       2.66406000       1.23839000       7.21618000       0.68200327      -0.61635131       0.04825317
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.37938758 magmom=8.0001345 free_energy=-157.39840707 stress="-0.023994304236448386 0.020436592317550312 0.007158596905672687 0.020436592317550312 -0.02444988117504804 -0.011154285687352355 0.007158596905672687 -0.011154285687352355 -0.031873489574764366" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75308000       0.04231000       0.09501000       1.76150820      -1.07952372      -0.80369133
Cr       5.82436000       2.91864000       0.07422000       1.14079786      -0.03107976      -0.17512422
Cr       2.95185000       2.87238000       4.41978000       1.83186064       0.16903953      -1.14273178
Cr       2.95372000       5.74735000       4.16529000       1.25865092       0.94373808      -1.22619102
O        5.66274000       0.17130000       1.91445000       0.91293107       0.12117380       1.47051951
O        0.13367000       0.24417000       6.81214000       0.35649364      -0.72235162      -2.09400044
O        5.66204000       3.02516000       1.99826000       1.22369953      -1.06015883      -0.02455393
O        5.82597000       3.17403000       6.50380000       0.68295184      -1.62368177       0.16568869
O        3.03765000       2.94589000       6.26501000       0.01319355      -0.83811223      -0.13760914
O        2.90461000       2.96020000       2.45938000      -0.71082697      -0.57780765      -0.52847602
O        3.09410000       5.70848000       6.05315000      -0.45444237      -1.14904167       0.72695979
O        2.94192000       0.09203000       2.18569000      -0.66173805       0.11382600       1.30351976
O        1.67533000       4.31208000       4.18950000      -0.82935372       0.68823815       0.74319891
O        4.20340000       1.39083000       4.23732000       1.33361458       0.13204187       0.38407454
O        4.30554000       4.37371000       4.18401000      -0.40650191      -0.11087837       0.42580017
O        1.77810000       1.43112000       4.34943000      -1.93127266      -0.44222668      -0.32849945
O        4.52842000       1.39339000       0.05629000      -1.11748689       0.67297449      -0.70263817
O        1.26938000       4.43704000       0.18920000      -0.53936640       0.14489207      -0.86698093
O        1.32732000       1.43368000       0.10930000      -0.23103519       0.46056344      -0.13105394
O        4.53588000       4.24177000       8.48084000      -0.43435518       2.34532536      -0.51740910
Zn       4.27325000       1.63351000       2.09812000      -0.23621250      -0.50170872       0.50393135
Zn       1.55482000       4.15639000       6.39766000       0.63081030       1.69736924       0.72766617
Zn       1.37565000       1.51594000       2.09068000       0.64837934       0.37154012       0.66355735
Zn       4.73548000       4.68400000       6.46396000      -1.95471212       0.23080916      -1.13369010
Zn       0.04538000       1.68397000       5.24891000      -0.78917600      -0.60830335       0.35681561
Zn       0.11998000       4.63021000       3.06679000      -0.54213829      -0.97728935       0.37248551
Zn       3.03796000       4.38622000       1.07265000      -1.16907709       0.08396542       0.76757361
Zn       2.64276000       1.14646000       7.19607000       0.21280388       1.54666700       1.20085859
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.74624554 magmom=7.9999507 free_energy=-157.75718753 stress="-0.002752835725313313 0.00888744065113748 0.005539913218536462 0.00888744065113748 -0.016291200739758042 -0.010698768186644109 0.005539913218536462 -0.010698768186644109 -0.050509198117990664" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80144000       0.07029000       0.00601000      -0.27938523      -0.23351575      -0.22608445
Cr       5.79993000       2.94116000       0.07334000       0.16238615      -0.37106100      -1.76272858
Cr       2.95973000       2.82800000       4.34763000       0.47932346       1.08774226      -0.12273948
Cr       2.96556000       5.77952000       4.13383000       0.36785616       0.13696266       1.79017325
O        5.76297000       0.21932000       1.87445000      -0.33205293      -1.06722350       0.90446317
O        0.26010000       0.18512000       6.61488000      -0.15429259      -1.09848797       0.20003280
O        5.80932000       2.92732000       1.87417000      -0.87342987       0.76918447       1.48532677
O        0.12624000       2.96843000       6.60904000      -0.84638163       1.15817691       0.46429283
O        3.04390000       2.89534000       6.09027000      -0.37777724      -0.52157378       1.52717428
O        2.84977000       3.04159000       2.50042000      -0.09519437      -1.14653419      -1.39219729
O        3.00353000       5.56997000       6.15345000       0.02056507       0.19435722      -0.40961641
O        2.82046000       0.12145000       2.37849000       0.16631677      -0.67370675      -1.80213345
O        1.66414000       4.35237000       4.21800000       0.50414778       0.19029486       1.01933561
O        4.25187000       1.36182000       4.38050000      -0.43208543       0.24079077      -1.02467634
O        4.39651000       4.52010000       4.12486000      -0.30202414      -0.97659704       0.84982421
O        1.58273000       1.43790000       4.20171000       0.86674285      -0.03723638      -0.02445273
O        4.32947000       1.37259000       8.43680000       0.94296243       0.34137973       0.51717471
O        1.30112000       4.34396000       0.00377000       0.04311034       0.84271762       0.88483746
O        1.20273000       1.52352000       0.11681000       0.91526636      -0.20820689      -0.84425726
O        4.55431000       4.30002000       8.43281000      -0.35049905       1.31495424      -0.01000153
Zn       4.17785000       1.64689000       2.18585000       1.16174656      -0.89091252      -0.84911751
Zn       1.56184000       4.24834000       6.49995000       0.87287100       0.70420787      -0.40364710
Zn       1.29851000       1.56928000       2.16739000       1.09105567      -0.32091727       0.55383860
Zn       4.77856000       4.71016000       6.39504000      -1.16517482      -0.91616880      -1.46953026
Zn       0.06308000       1.67419000       5.29000000      -0.66245120      -0.97091213       0.04834354
Zn       0.22500000       4.57145000       3.04452000      -1.36874270       0.03507132      -0.54275850
Zn       3.01863000       4.28916000       1.08573000      -0.82166431       1.05329601       0.00626710
Zn       2.63818000       1.14427000       7.23537000       0.46680489       1.36391803       0.63285655
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.79154623 magmom=7.9999586 free_energy=-156.79644893 stress="-0.020937053202817527 0.0006134502196825465 0.0031167952616276253 0.0006134502196825465 -0.030991183359801527 -0.0011080028799281803 0.0031167952616276253 -0.0011080028799281803 -0.04710104945378567" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84936000       0.10070000       8.39668000      -0.76443637      -0.95486775       1.72402955
Cr       5.79856000       2.92809000       8.48488000      -1.16658252       1.03733165       1.85183782
Cr       2.99354000       2.83413000       4.27774000      -1.08789941       2.07561942       0.98490850
Cr       3.02396000       5.80318000       4.18692000      -1.59312299       0.40656658       0.12930558
O        5.80947000       0.08927000       1.91612000      -0.49536174       1.40690203      -1.04734759
O        0.34463000       5.85861000       6.44522000      -0.91702159       1.66609203       0.74666479
O        5.81237000       2.94221000       1.92406000      -1.27859433      -0.10621593      -0.46849031
O        0.11545000       2.92308000       6.74863000      -0.61228158       0.95626539      -3.14053645
O        2.98036000       2.75172000       6.03641000      -0.31907555       0.39869672       1.61652293
O        2.76941000       2.90557000       2.35308000       0.17252780       0.10627390       0.13017577
O        3.00472000       5.49167000       6.11973000       1.10973346       3.09290782       0.68974682
O        2.71817000       5.90917000       2.37103000       0.77255373      -0.22081190      -0.57344373
O        1.74236000       4.42166000       4.41767000      -1.07027209      -1.00174138      -1.61308275
O        4.21460000       1.41014000       4.33003000       1.16793733      -0.53417708      -0.53378551
O        4.34873000       4.52150000       4.21905000       1.20793413      -1.94869298      -0.44896385
O        1.56822000       1.46125000       4.12610000       0.52411188      -0.04276012       2.06060248
O        4.35222000       1.44835000       8.39289000       1.26830169       0.62250230       0.66650106
O        1.24646000       4.38011000       0.00180000       0.53956699       0.46667700       1.13646162
O        1.22248000       1.53873000       8.48044000      -0.19309729      -0.37846665       1.03771199
O        4.51930000       4.69967000       8.38880000      -0.19434920      -2.02244715       0.30010544
Zn       4.13661000       1.60434000       2.23717000       2.15230531      -1.72146060      -1.76758652
Zn       1.61295000       4.38598000       6.59487000       0.27394801      -1.90426928      -0.81755046
Zn       1.26483000       1.60968000       2.27052000      -0.27358409      -1.55052977      -1.30099258
Zn       4.75208000       4.69165000       6.24022000      -0.83627174      -1.37690965      -0.38449004
Zn       0.04563000       1.60782000       5.34892000       0.15192903      -0.63596023      -0.07994454
Zn       0.27716000       4.49711000       2.99874000      -0.26725658       0.13587972       1.03133188
Zn       2.95176000       4.24550000       1.10268000       0.03617189       2.00404536      -0.82635710
Zn       2.65685000       1.22496000       7.32766000       1.69218583       0.02355057      -1.10333479
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.63743088 magmom=8.0002955 free_energy=-157.64867228 stress="-0.011365883550907948 -0.011299231879292193 -0.0015522610664223718 -0.011299231879292193 -0.030319226057452155 -0.0021160698676948265 -0.0015522610664223718 -0.0021160698676948265 -0.015823554126848487" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84492000       0.09976000       8.39864000      -0.14918220      -0.91137206       0.73554774
Cr       5.74836000       2.96282000       8.44789000       1.29336940       2.72338566      -0.25772369
Cr       2.97053000       2.93733000       4.30176000       0.58249214      -1.57173114       0.40750362
Cr       3.02153000       5.81235000       4.25755000      -0.77912336       0.88170863      -1.17462629
O        5.75227000       0.15898000       1.78798000       0.06686048       0.01182712       1.69296525
O        0.25904000       5.87686000       6.47413000       0.10027535      -0.08874759       0.98765289
O        5.54602000       2.97946000       1.88833000       1.03612586      -0.12229369      -0.10288830
O        5.82365000       3.11695000       6.49758000       0.56569362      -0.29358971       1.20503001
O        2.85986000       2.75003000       6.13158000       0.25528956       2.57963317       0.28772254
O        2.73867000       2.76877000       2.24941000       0.21931782       0.34447123       0.71168668
O        3.19875000       0.07823000       6.15632000       0.17301912      -3.02924794      -0.59768363
O        2.79356000       5.76334000       2.31741000       0.29389050       1.34013965       0.97501195
O        1.67902000       4.33938000       4.36036000      -0.30274801       0.83046868       0.12639814
O        4.29727000       1.40792000       4.16156000       0.56958074       0.04177798       0.68855136
O        4.35030000       4.22679000       4.20269000      -0.37487356       0.82763194      -0.87911261
O        1.73437000       1.48659000       4.37726000      -1.04396445      -0.94783502      -1.50092676
O        4.65565000       1.61079000       8.46373000      -2.92699168      -1.26492126      -0.91208621
O        1.18180000       4.50787000       0.21605000       0.05761307      -0.98765037      -1.64728811
O        1.23406000       1.50079000       0.02138000       0.42241067       0.69914692       0.02935761
O        4.49176000       4.74821000       8.39279000      -0.36744258      -1.65822331      -0.13545794
Zn       4.20658000       1.46671000       2.20030000       0.40219090      -0.72250441      -0.93222581
Zn       1.68649000       4.44724000       6.64444000       0.32940202      -0.60127050      -0.79180925
Zn       1.21618000       1.57259000       2.32099000      -0.21033457      -0.71866991      -0.28514197
Zn       4.68098000       4.59797000       6.06135000      -0.34095759      -0.00068225       1.08738687
Zn       0.02669000       1.50282000       5.40906000      -0.20109316       0.73018119      -0.78971715
Zn       0.31217000       4.43000000       2.98782000      -0.79167592       0.44180563      -0.15889920
Zn       2.88760000       4.29756000       1.08187000       0.87692838       0.39801580       0.05005479
Zn       2.75818000       1.31898000       7.38693000       0.24392744       1.06854559       1.18071746
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.86116158 magmom=7.999877 free_energy=-157.86612016 stress="-0.013926235728529737 0.011932765646307951 -0.004785286803256292 0.011932765646307951 -0.01920481216024495 0.004176921853134059 -0.004785286803256292 0.004176921853134059 -0.027136368416292897" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81142000       0.06940000       8.45950000      -0.86925193       0.87768731       0.72456634
Cr       5.75123000       3.09356000       8.42658000      -0.22538315      -1.86974641       0.11566813
Cr       2.94718000       2.96100000       4.34705000       0.40342174      -1.98417245      -1.13049569
Cr       2.97998000       5.85273000       4.24757000       0.42761231      -0.19116798       0.35505615
O        5.76782000       0.17328000       1.89738000       0.89688511      -1.60525609       0.35062229
O        0.18300000       0.00211000       6.67964000       0.76568394      -0.49567334      -1.26855766
O        5.49879000       2.98721000       1.78575000       1.04873266      -0.02650737       0.45602131
O        5.82091000       3.17964000       6.47259000       0.73723841      -0.97549692       0.57436073
O        2.84920000       3.11524000       6.21118000       1.54715018      -2.13720662      -0.25342289
O        2.74039000       2.74361000       2.33174000      -0.29428369       0.29403974       0.22252292
O        3.32113000       0.06634000       6.07650000      -0.97193700      -0.79070729       0.94593351
O        2.91384000       5.84002000       2.48955000      -0.47621850      -0.27502768      -2.55126168
O        1.63764000       4.37477000       4.30029000       0.07828388       0.73385950       0.51207163
O        4.39221000       1.39230000       4.16814000      -0.53786877       0.31390846       0.38846225
O        4.28828000       4.14524000       4.03029000       0.36694313       1.58639337       0.27169532
O        1.77643000       1.35029000       4.39328000      -1.61097759       1.04811565      -0.18755250
O        4.56480000       1.53656000       8.37208000      -0.59589167       0.01617969       0.27144019
O        1.13898000       4.50380000       0.14095000       1.58047396      -0.23442974      -0.23582127
O        1.24743000       1.60060000       0.06733000      -0.02419418      -0.19694950      -0.34610970
O        4.44054000       4.49253000       8.37376000      -0.03703814       0.88634550       0.17441578
Zn       4.27948000       1.32688000       2.12061000      -1.01314269       1.67640533      -0.24317443
Zn       1.75579000       4.47179000       6.65336000      -1.92667243       1.67594792       0.00334749
Zn       1.17194000       1.50952000       2.33668000       1.10028164       0.75712136      -0.42633120
Zn       4.60184000       4.52090000       5.96497000       0.47085013       0.00917855       1.20142065
Zn       0.00382000       1.44815000       5.43127000      -0.01564701       0.81503936      -0.03382084
Zn       0.29937000       4.39740000       2.96530000      -1.16754232       0.00761146      -0.46032235
Zn       2.87510000       4.36524000       1.07270000       0.41444826      -0.42155737       1.10621150
Zn       2.86708000       1.44065000       7.46584000      -0.07195627       0.50606556      -0.53694601
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.17184669 magmom=7.9998674 free_energy=-158.17849238 stress="-0.008541163734599417 0.006743408366928531 -0.007374922387832662 0.006743408366928531 -0.022713895445452752 0.007601486322974063 -0.007374922387832662 0.007601486322974063 -0.02078792996827632" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75550000       0.08506000       0.04200000       1.81516480      -0.61196716      -0.68239942
Cr       5.75214000       3.13808000       8.41290000       0.66429873      -2.27769954       0.23570199
Cr       2.94446000       2.89219000       4.31737000       0.24925291       0.60970466      -0.79656810
Cr       2.95663000       5.89369000       4.23999000       0.08087102      -0.69491711      -0.54899990
O        0.01608000       5.88425000       2.01916000      -0.66985600       2.12688898      -2.11246010
O        0.20771000       5.82750000       6.68597000      -1.02643144       0.04095154      -0.53898233
O        5.68321000       2.94165000       1.75423000      -0.36746608      -1.19092213       1.02370541
O        0.12135000       3.01929000       6.61449000      -0.20405389       0.46499278      -1.17575661
O        3.10620000       3.10312000       6.20893000      -0.59430724      -0.97478414      -0.09285302
O        2.70945000       2.79301000       2.45902000       0.21708209       0.15901383      -0.80754315
O        3.17855000       5.78986000       6.09401000      -0.56580590       1.53260246       0.77413674
O        2.91564000       5.89243000       2.34062000      -0.37399253       0.48476652      -0.08364853
O        1.66829000       4.50279000       4.33039000      -0.60279322      -1.28904855      -0.08242028
O        4.31647000       1.43716000       4.26077000      -0.41548867       0.46826931      -0.41624930
O        4.25182000       4.35631000       3.94721000       0.39546682       0.02669333       1.14978886
O        1.62018000       1.34234000       4.34673000       0.03907656       0.69775950       0.12890246
O        4.51535000       1.40045000       8.38278000       0.32061014       0.98220607       1.11546440
O        1.28049000       4.46198000       0.03797000      -0.52681551       0.46495321       0.75262932
O        1.22614000       1.64573000       0.04379000       0.15980925      -0.86635677       0.19215876
O        4.41280000       4.38736000       8.39677000       0.30975981       1.20062000       0.31970321
Zn       4.30147000       1.28375000       2.04180000      -0.05839972       1.32685570       0.45773877
Zn       1.73625000       4.55371000       6.64299000      -0.11907203      -0.57147450      -1.08403862
Zn       1.18566000       1.48870000       2.31958000       1.03264388       0.33515998      -0.57796336
Zn       4.56752000       4.45548000       5.94442000       1.99033919      -0.30434211       0.93438974
Zn       5.86550000       1.44378000       5.44819000       0.13588872      -0.00904568       0.32399465
Zn       0.23116000       4.36110000       2.93804000      -0.10351664      -1.28693009       2.06354687
Zn       2.89137000       4.39925000       1.12003000       0.00262688      -0.74349036       0.86929329
Zn       2.92086000       1.57854000       7.50350000      -1.78489194      -0.10045975      -1.34127177
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.17494235 magmom=7.9993692 free_energy=-158.18670265 stress="-0.013171511153035545 -0.0038867893334322712 0.000837481799809321 -0.0038867893334322712 -0.03061324848536949 -0.0007391899710836175 0.000837481799809321 -0.0007391899710836175 -0.041258495562738404" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81912000       0.04982000       0.06396000       1.05268317      -0.80669510      -2.67822703
Cr       5.80596000       3.06326000       8.42472000      -0.05982411      -1.04023462       1.15856943
Cr       2.95111000       2.85496000       4.24152000      -1.22923933       2.44854835       0.53542486
Cr       2.92423000       5.90611000       4.22375000      -1.04217521       0.69521980       0.53884885
O        0.01107000       0.03298000       1.81480000      -0.63714992      -1.22029750       2.80974493
O        0.00651000       5.74890000       6.56656000      -0.41294217       0.35340996       0.26032213
O        5.81537000       2.73396000       1.84628000      -0.86553875       1.66789307       0.63716158
O        0.23571000       2.95216000       6.64865000      -0.13932734       0.86555458      -0.86448301
O        3.31705000       2.85840000       6.10269000      -0.69354358       2.16303838      -0.13873456
O        2.75238000       2.89712000       2.42765000       0.54940800      -0.29294996      -0.93671157
O        2.93718000       0.01763000       6.19443000       1.11533100       0.47677167      -0.61534387
O        2.78590000       0.13709000       2.17838000       0.01713630      -0.02327462       1.32159741
O        1.67178000       4.44311000       4.32319000      -0.64662638      -0.76491017      -0.18465184
O        4.15262000       1.51708000       4.26643000       1.90381937      -1.39957103      -0.85671089
O        4.24170000       4.56208000       4.07636000       1.13131037      -1.37436869      -0.44053201
O        1.50636000       1.50921000       4.30558000       0.66499766      -0.33170863      -0.27119046
O        4.57879000       1.49465000       0.10046000      -1.63947404       0.66877042      -2.14027948
O        1.29974000       4.43605000       0.07281000       0.01878850       0.12811301      -0.23546014
O        1.18735000       1.48902000       0.01927000       0.95377306       0.18792966      -0.63118747
O        4.51792000       4.47944000       0.00090000       0.31534744      -0.52924656       0.20702633
Zn       4.30935000       1.31849000       1.98673000      -0.62427501       0.76354735       1.37212815
Zn       1.68033000       4.62391000       6.58221000      -0.54464974      -1.23625675      -0.20618907
Zn       1.27390000       1.48377000       2.26827000       1.38758702      -0.43053024       0.01923602
Zn       4.63222000       4.36802000       5.98657000       0.00043055       0.24577562       1.06265289
Zn       5.84562000       1.43685000       5.48467000      -0.26038345      -0.17391791      -0.31130897
Zn       0.14250000       4.27779000       2.99762000      -0.12566141       0.59726008       0.50512687
Zn       2.91270000       4.38916000       1.22386000       0.02355902       0.04617805      -0.41291603
Zn       2.88222000       1.71173000       7.47299000      -0.21336101      -1.68404824       0.49608695
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.58999189 magmom=7.9999213 free_energy=-157.60563977 stress="-0.01973901563000513 -0.01668220744392977 -0.0041809844639071145 -0.01668220744392977 -0.045988316702068315 0.0018275072560589446 -0.0041809844639071145 0.0018275072560589446 -0.02826891163683619" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06395000       5.85840000       8.45938000      -1.75259416       0.57365689       1.73693333
Cr       5.87611000       2.93424000       8.49181000      -0.22844819       0.74768028       0.75289571
Cr       2.89825000       2.90943000       4.18700000       1.17776621       1.09613904      -0.19510446
Cr       2.84980000       0.03775000       4.24800000       1.68049170      -0.01535022       0.55212381
O        5.77198000       5.85485000       1.88789000       0.36539695       0.63513689      -0.28127726
O        5.61372000       5.80405000       6.57131000       1.47264773       0.31909989       0.47706381
O        5.80269000       2.75141000       2.01337000       0.77768964      -0.97452171      -1.40367761
O        0.29411000       3.04510000       6.58100000       0.13849109      -0.31120730      -0.21284114
O        3.33808000       2.97043000       5.94084000      -0.82655700       0.31000644       1.74133836
O        2.94052000       2.91508000       2.31712000      -0.02504727      -1.24745172       0.55535173
O        2.87969000       0.24990000       6.11851000      -0.91580535      -1.66712521      -0.24012722
O        2.71943000       0.22263000       2.31397000       1.15404118      -2.54110816      -0.27320406
O        1.63470000       4.29960000       4.26399000      -0.47494783       1.27444952       0.38734096
O        4.24724000       1.38956000       4.09858000       0.08186601       0.59529338       0.53156602
O        4.28752000       4.58739000       4.15019000      -1.03093651      -0.39573585      -0.19835971
O        1.56964000       1.64024000       4.24099000      -0.73901675      -1.49360020       0.64531511
O        4.43378000       1.72731000       8.44461000       0.42125640      -1.61200351       0.38037707
O        1.27106000       4.41737000       0.09970000       2.16566938      -0.00931229      -0.51401818
O        1.28594000       1.33581000       8.40934000      -0.51907754       0.81402206       0.58522918
O        4.70870000       4.45960000       0.14698000      -1.49548684      -0.64778635      -0.50868725
Zn       4.29329000       1.39882000       1.99797000       0.68694346      -0.10545664       0.07032542
Zn       1.60201000       4.64097000       6.49152000       0.42948580      -0.31213393      -0.35604399
Zn       1.41354000       1.47331000       2.19545000      -2.28120011       0.92796215      -0.64358885
Zn       4.70192000       4.28024000       6.08967000      -0.84096684      -0.16656908      -0.15952016
Zn       5.80885000       1.42217000       5.51042000      -0.26799912       0.93071871      -1.24062673
Zn       0.03605000       4.21947000       3.09766000      -0.07101379       1.60206155       0.38860984
Zn       2.94177000       4.39492000       1.31004000       0.11080910       2.07808063      -1.49635597
Zn       2.82186000       1.77609000       7.44016000       0.80654265      -0.40494525      -1.08103779
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.46721035 magmom=7.9999102 free_energy=-157.47055917 stress="-0.019743505821602364 -0.0031085593219511297 -0.003407167642525121 -0.0031085593219511297 -0.039513009064125276 0.0032085791436858796 -0.003407167642525121 0.0032085791436858796 -0.049260941025709916" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09287000       5.75142000       8.47804000      -0.20729320      -0.01303734       2.43785355
Cr       0.02160000       2.83474000       0.08666000       0.09447588       1.80309988      -1.84584641
Cr       2.88155000       2.99869000       4.15387000      -0.03831583      -0.11540045       1.42321064
Cr       2.87032000       0.09223000       4.29726000       0.82348716      -0.70762806      -1.37528813
O        5.73993000       5.89117000       1.89453000       0.37199653       0.18860353      -0.70841243
O        5.65062000       0.01907000       6.70271000      -0.03674337      -1.28077936      -1.07152190
O        0.04149000       2.71919000       1.90179000       0.02152523       1.27259898       1.19385479
O        0.35635000       3.07253000       6.56360000      -0.36853645      -0.71974761       0.36851112
O        3.10130000       3.16574000       6.02519000       0.01781075      -0.40171035       0.55890526
O        3.07880000       2.78746000       2.33627000      -1.42209196       1.27780268      -0.95572506
O        2.70998000       0.17926000       6.01730000       0.50338931       0.23923170       2.63104802
O        2.84350000       5.83170000       2.46444000      -0.71738824       2.74849822      -0.61599457
O        1.59723000       4.39141000       4.23670000      -0.77813068       0.09155940      -0.18660543
O        4.33658000       1.32755000       4.07041000      -0.36547106       1.21820892       1.55293888
O        4.14031000       4.50135000       4.17897000       1.11515795      -0.22786208       0.46300855
O        1.58832000       1.56603000       4.27956000      -0.40934229      -0.07948936      -0.70750901
O        4.48078000       1.74897000       8.30664000      -0.01000768      -1.70405911       0.82905221
O        1.46712000       4.41057000       0.03721000      -0.65829254       0.06960688      -0.12543531
O        1.28578000       1.37143000       8.43131000       0.54708876      -0.00875765       0.72297260
O        4.71318000       4.28076000       0.16190000      -0.94191807       0.67020572      -0.75041482
Zn       4.31875000       1.45360000       2.02151000       1.30166796      -1.88355172      -0.29276373
Zn       1.54689000       4.64042000       6.38284000       0.25676946      -1.00486231       0.25180979
Zn       1.46065000       1.47940000       2.09620000       0.50123479      -1.55863366       0.54164042
Zn       4.72638000       4.19840000       6.19061000      -0.88833916       0.82329485       0.00180572
Zn       5.76317000       1.44991000       5.47084000       0.35074879       0.72665464      -0.92385725
Zn       5.80356000       4.24410000       3.20074000       0.08029984       0.81137101      -0.88401122
Zn       2.98804000       4.48351000       1.31938000       0.68048685      -1.67297683      -1.88790905
Zn       2.79352000       1.80589000       7.35051000       0.17573127      -0.56224050      -0.64531725
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.95659646 magmom=7.9996476 free_energy=-157.97279775 stress="-0.02248009997300792 -0.0004844992180777177 -0.0006590145907089747 -0.0004844992180777177 -0.03248961378178663 0.0065919857354593105 -0.0006590145907089747 0.0065919857354593105 -0.03143752298348355" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08980000       5.63047000       0.11764000       0.61255880       1.83673722      -3.04038756
Cr       0.02972000       2.82261000       0.06184000      -0.01793479      -0.60380971      -0.35913136
Cr       2.85867000       3.05369000       4.19132000      -1.53949974      -1.47961747       0.01616398
Cr       2.94873000       0.13467000       4.32711000      -1.66270390      -1.41625052       1.53224249
O        5.80050000       0.07425000       1.82016000      -0.33777189      -0.70255338       2.61388581
O        5.75460000       5.81352000       6.69814000       0.14116705      -0.12398589      -0.63981772
O        0.15259000       2.91164000       1.93603000      -0.70307733      -0.17571312       0.05095711
O        0.29733000       2.93079000       6.63576000      -0.46047826       0.07758200       0.04516113
O        2.85632000       3.29208000       6.19972000       1.92742910      -0.30404413      -0.93925475
O        2.95743000       2.86643000       2.24813000       0.66384684      -0.34615527       0.40112016
O        2.70620000       0.14357000       6.17665000       1.08463891       0.45151072      -0.72058074
O        2.86570000       0.05320000       2.49539000       0.79835190       0.14371454      -1.70129406
O        1.48668000       4.53898000       4.18352000       0.65102971      -0.24820698       0.49212905
O        4.25388000       1.46217000       4.32168000      -0.43911217       1.05536706      -1.00827265
O        4.13022000       4.40702000       4.29372000       1.23331162       1.58313712       0.26877468
O        1.58463000       1.47188000       4.21077000      -0.31619382       0.88246059       0.07729011
O        4.62897000       1.48092000       8.38015000      -0.49415276       0.07483527       0.40140806
O        1.50987000       4.44026000       8.46833000      -1.25918238      -0.31163160       0.67177357
O        1.31100000       1.39544000       0.08717000       1.00209874      -0.54687759      -0.94372312
O        4.62566000       4.25115000       0.04056000      -0.26505964       0.46388892       0.01779686
Zn       4.40839000       1.43166000       2.03052000      -0.58188381       0.81318460       0.34328290
Zn       1.49182000       4.58746000       6.28668000      -0.97897795       0.29924099       0.40754433
Zn       1.51666000       1.41883000       2.02216000       0.12557229       0.42319109       1.15991173
Zn       4.70129000       4.15858000       6.29515000      -1.55481722       0.82540237       0.15345623
Zn       5.74485000       1.51575000       5.39186000       1.68850429      -0.92139714       0.73591356
Zn       5.69956000       4.32080000       3.25941000       0.88462029       0.36585338      -1.04491014
Zn       3.06255000       4.51026000       1.23590000      -0.11258644      -0.40325196      -0.44733071
Zn       2.77894000       1.79650000       7.22778000      -0.08969745      -1.71261113       1.45589105
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.52136391 magmom=8.0001862 free_energy=-157.52909223 stress="-0.03610961318428945 0.011848146617269626 0.012208052649172697 0.011848146617269626 -0.029122651094922285 0.0029450481730559533 0.012208052649172697 0.0029450481730559533 -0.04400837950362382" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09327000       5.60777000       0.12219000      -1.13311649       4.15920834      -0.03952296
Cr       0.03231000       2.79317000       0.01736000      -0.02512870      -0.99239389       2.14750010
Cr       2.76359000       3.05207000       4.22159000       1.00426369       1.55480407      -1.21817033
Cr       2.93924000       0.13695000       4.42701000      -0.41277355      -0.03769375      -2.97355844
O        5.85289000       5.88895000       2.03328000       0.58138460       0.40924855      -0.82628420
O        5.87637000       5.68363000       6.60924000      -0.55283050       1.43366196      -0.28364015
O        0.07760000       3.05147000       1.96279000      -0.40398012      -2.01926401      -0.68557984
O        0.12736000       2.79013000       6.71651000       0.46997191       0.80246567      -1.37256573
O        2.94291000       3.30372000       6.16731000      -1.50645485      -0.99170972       0.60050360
O        2.91460000       2.95214000       2.32836000       0.36732375       0.12144222       0.17663273
O        2.95549000       0.15734000       6.15361000      -0.31569166      -0.95108456       1.43548695
O        3.06208000       0.20452000       2.32642000       0.05193099      -1.56584471       0.79572488
O        1.57147000       4.57352000       4.20010000      -0.03365513      -0.12599885       0.15365376
O        4.04361000       1.74985000       4.42412000       2.00711458      -1.40627307      -0.15889282
O        4.21766000       4.52535000       4.44403000      -0.59120368       0.35537295      -0.57890463
O        1.56951000       1.54990000       4.17313000      -1.02140527      -0.50923104       0.65915832
O        4.73901000       1.25558000       0.05380000      -0.58316602       1.08984689      -0.80331462
O        1.34511000       4.42165000       0.04691000       1.56349145      -1.96511290       0.03771455
O        1.41838000       1.35942000       0.03645000      -0.21060708      -0.02047602      -0.01334587
O        4.57101000       4.32718000       8.42105000       0.30270025      -0.78450333       0.42063903
Zn       4.48168000       1.44445000       2.04978000       0.12718306       1.23205137       0.47707146
Zn       1.39938000       4.53785000       6.21580000       1.10284309      -0.44128860       0.46046997
Zn       1.57347000       1.37354000       2.00898000      -0.70950811       0.77280933       0.55292150
Zn       4.59917000       4.16511000       6.40351000      -0.35766303       1.26611528      -0.31421445
Zn       5.80265000       1.53523000       5.34340000       0.11965322      -1.43391626      -0.32692591
Zn       5.64617000       4.42115000       3.25530000       0.85714709      -0.00362543      -0.43393606
Zn       3.12631000       4.50784000       1.12980000      -0.86053242       0.14409643       0.84053561
Zn       2.76464000       1.70962000       7.17462000       0.16270894      -0.09270692       1.27084356
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.35827604 magmom=7.999476 free_energy=-157.36825694 stress="-0.033890653673929835 -0.0015256845520436146 0.021973591652099587 -0.0015256845520436146 -0.03133238843226541 0.0027968774801884816 0.021973591652099587 0.0027968774801884816 -0.045269824055842324" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05058000       5.76105000       0.08983000       1.50506120      -1.22088415      -0.91565230
Cr       0.05180000       2.72763000       0.06854000       1.23142129       2.61808144      -2.68305033
Cr       2.72831000       3.09465000       4.18249000       2.52346173      -0.11333271       2.14223994
Cr       2.90798000       0.14285000       4.40662000       1.07886260       1.48531440      -0.71066610
O        0.16511000       5.87642000       2.02446000       0.03825336       0.46555806      -0.87453428
O        0.02576000       5.81561000       6.50680000       0.19206494      -0.52352129       0.74236337
O        5.79176000       2.80015000       1.86805000       1.44455904       1.53751322       2.46665882
O        0.02540000       2.83558000       6.65478000       0.04837212       0.52797356       0.07376779
O        2.81604000       3.13022000       6.18086000      -0.20138785       0.98261035      -0.40746083
O        2.95923000       3.05946000       2.47203000      -0.16194190      -0.76713126      -2.64003831
O        3.13838000       5.90805000       6.22543000      -1.16778107       0.15418591       0.28571467
O        3.25947000       0.07004000       2.32155000      -0.90435730       1.28276791       0.68782317
O        1.69643000       4.61653000       4.22485000      -2.59820768       0.00956803      -0.56920495
O        4.10209000       1.75832000       4.42211000       0.23399102      -0.95115897      -0.72608288
O        4.17487000       4.68178000       4.45163000       1.19251248      -2.00943537      -0.73632494
O        1.49251000       1.61054000       4.25871000       1.22539379      -0.56565329      -1.33101633
O        4.77638000       1.27048000       0.05200000      -2.28116822       0.32583808      -0.67611835
O        1.36058000       4.17329000       0.13880000      -0.23131472       0.80494505      -0.36142172
O        1.39018000       1.34182000       8.46802000       0.35616475      -0.29668883       1.15610853
O        4.64172000       4.29634000       8.43347000      -0.08226831      -0.20110983       0.85210925
Zn       4.54838000       1.51939000       2.10262000      -2.01077547      -1.70838564       1.47356864
Zn       1.34966000       4.47226000       6.18300000       0.22241300      -0.32834632       1.56650334
Zn       1.59810000       1.36836000       2.03495000       0.72393467       0.09498398       0.51739577
Zn       4.46626000       4.24047000       6.48688000      -0.48305405       0.67795246      -0.96642766
Zn       5.86404000       1.47360000       5.29512000      -1.44675489      -0.42007233       0.93820170
Zn       5.63878000       4.51171000       3.22636000       0.21070888      -0.69163457      -0.12475918
Zn       3.13585000       4.50910000       1.06884000      -1.07708100      -0.29317473       0.26486127
Zn       2.76284000       1.60401000       7.18805000       0.41891757      -0.87676317       0.55544191
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.91133927 magmom=7.9999954 free_energy=-157.92213101 stress="-0.022151999161165142 -0.015065108007847421 0.009584080294676087 -0.015065108007847421 -0.019127361192362247 -0.0029509358073389258 0.009584080294676087 -0.0029509358073389258 -0.017120235774195615" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05259000       5.87642000       8.48577000      -1.15000321      -1.44960086      -0.27241165
Cr       0.12508000       2.77262000       0.02092000      -1.54820727       1.41010675       0.62923608
Cr       2.83485000       3.13239000       4.20086000       0.67411698       0.25720408      -0.48009939
Cr       2.94625000       0.19614000       4.32638000      -1.09350778      -2.67588251       0.59725433
O        0.33755000       0.02877000       1.77519000      -1.57545707      -1.04161584       1.76413705
O        0.07465000       5.88629000       6.60486000       0.20300211      -0.85299724      -0.22003999
O        0.04982000       2.82853000       2.07370000      -0.02181449      -0.41106061      -0.67386586
O        5.81248000       3.01394000       6.61896000      -0.42540485      -0.97788589      -0.56037659
O        2.63013000       3.05250000       6.11929000       1.53401822      -0.55113322       0.31044357
O        2.96779000       3.03769000       2.32840000      -0.05477905      -0.82344607       0.23052666
O        3.05032000       5.76055000       6.30955000      -1.09676230       0.43878455      -1.33040772
O        3.22362000       0.11211000       2.45439000      -0.24326781      -0.41792881      -1.42047118
O        1.49616000       4.67052000       4.14086000       0.86692341      -0.42038156       0.82150800
O        4.21227000       1.53744000       4.28836000       1.08610562       1.56524766       0.52572236
O        4.20534000       4.52023000       4.32159000      -0.76444479      -0.03339868       0.80039538
O        1.66068000       1.59758000       4.17403000      -0.93648315      -0.51899861       0.66430493
O        4.52973000       1.36217000       8.39796000       1.17050028      -0.00991001       0.87024404
O        1.35688000       4.07984000       0.15395000       0.96151003       1.72920024      -0.77889410
O        1.36172000       1.31888000       0.07536000       1.30483531       0.74891662      -0.96715124
O        4.77654000       4.27405000       0.12498000      -1.46594793       1.08586925      -0.58044549
Zn       4.52637000       1.52672000       2.22858000       0.25857161       0.47127698      -0.46651577
Zn       1.31456000       4.38856000       6.22922000      -0.30506207       1.08699617      -0.03647701
Zn       1.66294000       1.37854000       2.09768000       0.20334027       1.35218252       0.14384590
Zn       4.30317000       4.36329000       6.52884000       0.70113843      -0.74714728       0.02810275
Zn       5.86570000       1.38172000       5.28698000       0.10487400       0.86926696       0.48862729
Zn       5.66214000       4.56672000       3.17447000       1.27102583      -0.56557848      -1.38554303
Zn       3.07940000       4.50249000       1.03038000      -0.23202860      -0.18713844       0.72211823
Zn       2.79177000       1.45308000       7.23505000       0.57320826       0.66905233       0.57623244
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.94263458 magmom=7.9996664 free_energy=-157.95883118 stress="-0.015348788754463893 -0.01701659618924331 0.002842313457130681 -0.01701659618924331 -0.01831837958997635 -0.0028467871336947674 0.002842313457130681 -0.0028467871336947674 -0.03076681956286851" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87791000       0.01780000       8.42016000       0.43292579       0.19685602       2.23916170
Cr       0.13206000       2.89098000       8.49322000      -0.88857222       0.37025474       0.98705252
Cr       2.94751000       3.16119000       4.19605000      -1.75202966      -2.73038779      -0.15700330
Cr       2.95586000       0.11704000       4.27706000      -0.86987022      -0.75300828      -0.41390885
O        0.18634000       5.86619000       1.74588000       0.14522471       1.79055773       0.93019529
O        0.13579000       5.82610000       6.65982000      -1.14953668       0.57858210      -1.83942846
O        0.24774000       2.88248000       2.09621000      -1.34517095      -0.91125901      -1.18642707
O        5.66403000       3.02000000       6.56315000       0.31742955      -0.20925566      -0.02550719
O        2.74840000       2.92304000       6.04573000       0.07865656       0.49431096       0.70011179
O        2.99381000       2.90154000       2.29588000       0.66498145       0.94663866       0.40742799
O        2.75556000       5.71958000       6.12720000       1.29495041       0.40345704       0.79698587
O        3.11473000       0.07469000       2.36001000       0.46430512      -0.62570895      -0.34467908
O        1.51292000       4.62478000       4.19110000       0.74242705      -0.65278964       0.05241306
O        4.34706000       1.50810000       4.27644000      -0.85589935       0.21438109       0.15886932
O        4.17813000       4.37784000       4.30695000       1.91185376       2.42280632      -0.28307987
O        1.73749000       1.52389000       4.21089000      -0.95661486       0.15641039       0.64146248
O        4.51688000       1.40803000       8.40371000       1.08075406      -0.18688545       0.60812060
O        1.43293000       4.28021000       8.47031000      -0.13171720       0.72840243      -0.68527843
O        1.42437000       1.42350000       0.03167000      -0.84253038      -0.10071675       0.10676246
O        4.75491000       4.44015000       0.19337000      -1.43913348      -0.48957594      -1.33264240
Zn       4.50147000       1.53049000       2.32086000       1.62304635       0.37319235      -1.64102882
Zn       1.27791000       4.34265000       6.28389000       0.48425497      -1.11824581      -0.46877040
Zn       1.72513000       1.44645000       2.16219000      -2.03509219      -0.13293248      -1.31180897
Zn       4.17302000       4.44592000       6.56107000       0.71643955      -1.00970860       0.36524740
Zn       5.87245000       1.33851000       5.31371000       1.06249491       0.95087325       0.83165812
Zn       5.73892000       4.58490000       3.05954000       0.63518683      -1.31340719       0.25593377
Zn       3.00325000       4.48882000       1.03948000      -0.12516992      -0.18062727       0.76777013
Zn       2.85458000       1.33529000       7.29893000       0.73640606       0.78778573      -0.15960966
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.27553274 magmom=8.0000318 free_energy=-158.28374051 stress="-0.0008303688199717364 0.009931801683671155 0.00026027204153795627 0.009931801683671155 -0.023188465352496048 0.00163300828138011 0.00026027204153795627 0.00163300828138011 -0.03644545557083691" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.83901000       0.07680000       8.47491000       1.81770229      -0.43550493      -1.28631585
Cr       0.09060000       3.01462000       0.01943000      -0.45701273      -0.20650902      -2.02649891
Cr       2.97018000       3.07665000       4.19907000       0.87082409      -1.66781530       2.07370567
Cr       2.92094000       5.88769000       4.21038000       1.64974080       1.63135795      -0.11088364
O        0.03106000       0.16628000       1.83703000       1.05777921      -0.74874331       0.99271918
O        5.82916000       5.83742000       6.53109000      -0.59262759      -1.02038724       1.16351800
O        0.16001000       2.80727000       1.84426000      -0.07557118       1.83506590       1.69845094
O        5.61860000       2.96351000       6.59863000       0.96241029       0.28879675       0.12613174
O        2.94066000       2.89743000       6.06790000      -0.33978062       0.56130273       0.82152717
O        3.12855000       2.95132000       2.38217000      -0.50319602      -0.02012826      -1.41918915
O        2.70705000       5.79797000       6.05905000       0.70771870      -0.40295412       0.83908432
O        3.05985000       5.88639000       2.25914000      -0.30990709       1.75620920       1.24497758
O        1.71525000       4.43573000       4.23310000      -1.77374912      -0.45810800      -0.99053575
O        4.27045000       1.52026000       4.31274000      -0.22291613      -0.20639036      -0.58056975
O        4.37814000       4.56861000       4.27092000      -1.01503292      -0.46038969      -0.02106392
O        1.67073000       1.45441000       4.33303000      -0.00427534       0.36083797      -1.56989464
O        4.71964000       1.44160000       0.02190000      -2.67730405       1.28905140      -0.62735718
O        1.41738000       4.53846000       8.23885000      -0.34619202      -0.57230049       2.28396947
O        1.31038000       1.55211000       8.46247000       1.42119339      -0.49393262      -0.19337353
O        4.58540000       4.51940000       0.00944000      -0.18987130      -0.64223166       0.62683389
Zn       4.55961000       1.55599000       2.32634000       0.10900666      -0.63098734      -0.30003142
Zn       1.26434000       4.25755000       6.30659000      -0.09872427       0.12032449      -0.96019253
Zn       1.69258000       1.50724000       2.16974000      -0.63611646      -0.45341536      -0.64123013
Zn       4.09631000       4.46559000       6.59238000       1.03424474      -0.41687085      -0.82805060
Zn       0.04383000       1.35776000       5.37281000      -0.43487607       1.17951489      -0.06414358
Zn       5.83738000       4.53367000       2.95835000       0.17483814      -0.71547698       0.38735096
Zn       2.92188000       4.45811000       1.08723000      -0.15686342      -0.60701394      -0.71199673
Zn       2.94495000       1.27803000       7.34420000       0.02855803       1.13669819       0.07305841
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.34054164 magmom=7.9997978 free_energy=-158.34826142 stress="-0.0033302261066172714 0.009711350189488422 -0.002720335950117492 0.009711350189488422 -0.024952741084211933 -0.0018262174794056265 -0.002720335950117492 -0.0018262174794056265 -0.03669712730587861" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87986000       0.11504000       8.47124000      -0.75825734       0.79254440       0.28298451
Cr       0.01743000       3.10839000       8.44595000      -0.80802911      -1.59854404       1.57846102
Cr       3.03790000       2.92292000       4.30219000      -1.15543570       0.71499776      -0.55217256
Cr       2.95733000       5.81291000       4.15448000      -0.22345236       0.20870154       1.22994192
O        0.08438000       0.24361000       1.97512000       0.22778211      -0.56658766      -0.77683338
O        5.56834000       5.75628000       6.63754000       1.30251176       1.08605540      -0.99700836
O        0.07246000       3.03186000       1.80510000       0.46030402      -1.53498654      -0.31595778
O        5.76739000       2.95613000       6.66476000      -0.28050937      -0.13162013      -2.13048265
O        2.99329000       2.98301000       6.17545000      -0.98632668      -0.62938296      -0.12499148
O        3.15423000       3.00559000       2.32106000      -0.47096744      -1.15007251       0.65696671
O        2.80938000       5.81992000       6.10712000      -1.50173042      -0.23978539      -0.59127404
O        2.95998000       0.15265000       2.36700000       0.47744959      -0.98433983      -1.41758920
O        1.64449000       4.26044000       4.09727000       0.49825106       0.68206185       0.89741197
O        4.11796000       1.44844000       4.26668000       2.43174783       0.12848358       0.58069385
O        4.38058000       4.62985000       4.22470000      -0.55023472      -1.30156767       0.01726366
O        1.63914000       1.48168000       4.19012000      -0.59404521       0.04655891       0.85843806
O        4.55822000       1.62816000       0.03413000       0.42074990      -0.66748139       0.29973486
O        1.30841000       4.63032000       8.41998000       0.18420450      -0.69115277       0.00615555
O        1.32630000       1.58639000       8.38513000       0.02445757      -0.03802516       0.49834781
O        4.47860000       4.48858000       8.48533000       0.66914319       0.13932887       1.12588303
Zn       4.61427000       1.55877000       2.30154000      -0.78766393       0.37238164      -0.92757066
Zn       1.25863000       4.18351000       6.28173000       1.09552731       1.73876180      -0.83070062
Zn       1.62318000       1.54464000       2.14185000      -0.47080170       0.94209966      -0.88738352
Zn       4.08178000       4.46103000       6.57332000       1.21778225       0.06305366      -0.32828131
Zn       0.07985000       1.42468000       5.43333000      -0.22562617      -0.61331404      -0.08122859
Zn       0.05476000       4.45260000       2.90045000      -0.24083817       1.59911855       1.67588705
Zn       2.84010000       4.40942000       1.10945000       0.37514840       0.67821254       0.15310095
Zn       3.03582000       1.29101000       7.38514000      -0.33114120       0.95449993       0.10020318
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.27879525 magmom=7.9999704 free_energy=-158.29327227 stress="-0.014271212320264062 -0.008567139915664409 -0.003501005318127284 -0.008567139915664409 -0.025115371150471355 -0.0026319597884872595 -0.003501005318127284 -0.0026319597884872595 -0.028612017916670382" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01694000       0.19691000       8.46822000      -0.49975127      -0.71410481       0.72798990
Cr       5.77667000       3.12625000       8.42894000       0.40049825      -0.08850233      -0.42639310
Cr       3.04288000       2.80324000       4.37225000      -1.19502106       0.44761885      -1.70427854
Cr       2.99834000       5.74668000       4.15742000      -0.67889471       1.13926452      -0.10624374
O        0.16869000       0.17255000       1.92870000      -1.05273966       0.38662158      -0.04342372
O        5.58623000       5.86234000       6.65408000       0.31548536      -0.61267543      -0.27225630
O        0.09967000       2.96350000       1.71927000       0.13907055      -0.27503745       2.04974077
O        5.82993000       2.96226000       6.50180000      -1.25021594       1.53325713       1.57484906
O        2.85330000       2.95801000       6.24069000       0.86889886      -0.09527472       0.58899184
O        3.07702000       2.83901000       2.37446000       0.08565833       0.43935844      -0.32098379
O        2.65521000       5.78560000       6.01714000       0.11040621       0.22454145       1.42233963
O        2.93365000       0.13870000       2.34835000       0.33559740      -0.58943569      -0.56643487
O        1.64490000       4.29458000       4.14167000       0.14455734       0.19309027       0.38429731
O        4.31976000       1.33621000       4.34536000       0.01970271       0.19646242      -0.28093005
O        4.23173000       4.42051000       4.17751000       1.06922714      -0.77695230       0.11283203
O        1.58768000       1.54824000       4.17791000       0.53004870      -0.74051376       0.54586995
O        4.50858000       1.70496000       0.10213000       0.36534221      -1.40671908      -0.13348302
O        1.15921000       4.57494000       0.15033000       1.03667966       0.06835764      -1.66211785
O        1.29145000       1.54988000       8.38492000       0.14820841       0.30699488      -0.26001816
O        4.54215000       4.50213000       0.20633000      -0.58206311       0.51280443      -1.08600436
Zn       4.62421000       1.57400000       2.23164000      -1.04244152      -0.61011685       0.32554273
Zn       1.30924000       4.20565000       6.20536000       0.20248492       1.83153208      -0.25188859
Zn       1.52981000       1.62757000       2.06980000       0.85072308      -0.42165604       0.33420811
Zn       4.13592000       4.45534000       6.52560000       0.61204405       0.15673818      -0.01433818
Zn       0.10105000       1.45872000       5.48237000       0.07837278      -1.41577123      -1.52385614
Zn       0.14157000       4.44881000       2.93232000      -0.34986554       0.36076313       0.73725681
Zn       2.77976000       4.38579000       1.14563000       0.62281895       0.16057691       0.84162589
Zn       3.10420000       1.35805000       7.41839000      -1.28483212      -0.21122221      -0.99289362
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.72871595 magmom=7.99984 free_energy=-156.73463526 stress="-0.0409307914861817 -0.017221865368515058 -0.006310780577331965 -0.017221865368515058 -0.03894903470682325 -0.00017789413869844433 -0.006310780577331965 -0.00017789413869844433 -0.044080305387764154" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01997000       0.23405000       0.00085000       0.48172482      -2.92490233      -0.35369363
Cr       5.67727000       3.12468000       8.42953000       2.15431258       0.26094578       0.73234295
Cr       2.96990000       2.68374000       4.35418000       1.44598198       1.89693091       0.96895579
Cr       3.02714000       5.72961000       4.15478000       1.10066240       0.66714588       1.14746853
O        0.04376000       0.14070000       1.83887000       0.37932155      -0.30422097       1.88852804
O        5.73356000       0.02273000       6.68674000      -0.61592027      -0.81683302      -0.54614282
O        0.07996000       2.84328000       1.85510000      -1.11720355       2.89999075       0.60038009
O        5.62704000       3.22487000       6.55245000       1.40641709      -1.80376809      -0.32224098
O        2.82506000       2.88226000       6.27926000       0.27815804       1.16018119      -0.85892375
O        2.99656000       2.69595000       2.44835000       0.36925840       0.85868923      -1.45168711
O        2.54746000       5.82906000       6.11738000       2.68294123       0.33890899       0.35859645
O        2.98373000       5.85981000       2.33773000      -0.31487027       1.13603326       0.30603428
O        1.73955000       4.37827000       4.24768000      -1.73209493      -1.34650911      -1.72359316
O        4.45291000       1.25691000       4.37191000      -1.85930711       0.02270468      -0.94001785
O        4.17687000       4.07413000       4.16895000       1.46318413       2.17969042       0.24434689
O        1.65463000       1.50707000       4.31212000      -0.67329433      -1.80164781      -0.82725786
O        4.57425000       1.55214000       0.13233000      -1.34869531       1.04369705      -0.96836395
O        1.09891000       4.48279000       0.05628000       1.34692067      -0.22114594      -0.03710768
O        1.27457000       1.52799000       8.34936000       0.46729970       0.81382564       0.12249037
O        4.51664000       4.60621000       0.23147000      -1.16356070      -0.27915817      -0.94969063
Zn       4.57051000       1.56040000       2.16416000      -1.37352902      -0.89081216       1.41070899
Zn       1.37839000       4.33460000       6.11239000      -1.44021863      -0.40999661       2.19462609
Zn       1.47143000       1.69745000       1.98895000       1.51961569      -2.46620369       0.24094390
Zn       4.24450000       4.45873000       6.47038000      -1.68484165       1.42133972      -0.19026174
Zn       0.14041000       1.44021000       5.48014000      -0.29581360       0.77954087       0.14257108
Zn       0.21819000       4.48976000       3.02683000      -0.88829753      -0.42653788      -0.28625401
Zn       2.74778000       4.36463000       1.23325000       0.34595912      -0.61103701      -0.71072185
Zn       3.10636000       1.42692000       7.40429000      -0.93411050      -1.17685159      -0.19203643
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.14550357 magmom=8.00039 free_energy=-157.15789505 stress="-0.014667946058447442 -0.004758542392282048 -0.01890502418196315 -0.004758542392282048 -0.02486350946758242 0.0013480758188329695 -0.01890502418196315 0.0013480758188329695 -0.032000537877278204" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03215000       0.10184000       0.01093000      -0.80282664      -0.68114154       0.51505513
Cr       5.66990000       3.16368000       8.48917000       0.84980403      -1.28310908       1.10111676
Cr       2.96376000       2.63054000       4.35200000      -0.26935770       1.86045309      -1.19408956
Cr       3.10705000       5.72368000       4.20169000      -1.71744132      -3.11159656       0.87256156
O        5.85973000       0.11117000       1.98526000       0.87498531       1.33485357      -0.86233009
O        5.82206000       5.86565000       6.68735000       0.32881566       0.22557976      -1.57237218
O        5.72537000       3.15166000       2.07438000       0.12220458      -3.22502208      -3.08722160
O        5.69805000       3.17052000       6.60997000       0.51754127      -0.96019035      -1.25882260
O        2.89268000       2.99857000       6.11241000      -0.29571077      -0.22688751       1.03867813
O        2.95779000       2.74950000       2.32671000      -0.21058654      -0.23291688       0.69623750
O        2.97155000       5.86602000       6.28222000      -1.07945017      -1.02153727      -1.82853808
O        3.00008000       5.86230000       2.45453000      -0.21297548       0.28542597      -1.73045274
O        1.70035000       4.26209000       4.12962000       1.48119617      -0.28105792       1.99676438
O        4.21698000       1.22455000       4.23989000       2.78700351       1.85873345       0.87668647
O        4.27913000       4.12488000       4.25226000       0.04925048       1.55623506       0.19331255
O        1.69065000       1.17409000       4.31351000      -0.25741617       0.89464448      -0.07550717
O        4.49600000       1.43370000       0.00494000       1.23049855       1.25183185       1.20438237
O        1.26686000       4.42677000       8.38579000      -0.20997888       0.80440853       1.11216461
O        1.29647000       1.62460000       8.35155000      -0.53197855      -0.22391303       0.96583762
O        4.34153000       4.57940000       0.03266000       0.88442383      -0.33571483       0.24909780
Zn       4.43387000       1.49478000       2.15076000       0.56174826      -0.02796472      -0.34415942
Zn       1.39440000       4.49105000       6.11438000      -0.25102211      -0.17595935       1.21566398
Zn       1.47002000       1.65002000       1.90923000      -0.99810831      -0.73373961       0.26227827
Zn       4.28943000       4.54021000       6.38964000       0.53759620      -0.83755559       0.39430747
Zn       0.17442000       1.45090000       5.47875000      -0.79727117       0.69271961       0.22303497
Zn       0.24917000       4.53555000       3.12909000      -1.84300641       1.14751555       0.34203113
Zn       2.73120000       4.31213000       1.30936000       0.40614212       0.76682409      -1.41154054
Zn       3.04160000       1.46038000       7.36597000      -1.15407973       0.67908132       0.10582328
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.95220009 magmom=7.9997087 free_energy=-156.97008186 stress="-0.024457637286227463 0.031150554496968977 -0.0037169977908093565 0.031150554496968977 -0.03665808868854517 0.009845594721088568 -0.0037169977908093565 0.009845594721088568 -0.052076405114648894" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01483000       5.85767000       0.03082000      -0.62671698       2.59809411      -0.79271346
Cr       5.70926000       3.16911000       0.09406000       1.00824904      -2.79968167      -3.17782337
Cr       2.98266000       2.67722000       4.31217000       0.53534818      -0.98064462      -0.43999229
Cr       3.11698000       5.63753000       4.26305000      -1.48422691       2.98300825      -1.54964751
O        0.06994000       0.23415000       1.98109000      -0.54777447      -1.49824796       0.50625615
O        0.05247000       5.82312000       6.52736000      -1.18811000       0.17526389       0.70547857
O        5.58268000       3.02989000       1.80650000       1.09287917       0.88083014       2.81835364
O        0.05527000       2.93068000       6.56283000      -0.54702688       2.65798046       1.02545155
O        2.91008000       3.03516000       6.06262000       0.28054876      -0.34980879       1.70686989
O        2.87098000       2.75336000       2.34850000      -0.34954515      -0.16051729       0.38758622
O        3.08371000       5.90309000       6.13259000      -1.59095513       0.16449087       0.65691832
O        2.96846000       5.90228000       2.39983000       0.09404353      -0.64282266      -0.45306155
O        1.83966000       4.15047000       4.24947000      -2.18011914       1.44235921      -0.86708633
O        4.28007000       1.39101000       4.27753000       0.84901941      -0.38327537       0.02200791
O        4.38873000       4.40552000       4.30622000       1.50428460      -1.84309480      -0.99545725
O        1.66927000       1.02461000       4.28435000       0.03975301       1.93519702      -0.00726104
O        4.63540000       1.54712000       0.02833000      -1.89667866      -0.51060435      -0.50815613
O        1.35020000       4.46326000       8.42700000      -0.33230308      -0.25699986       0.57649834
O        1.17548000       1.62672000       8.48270000       1.38297148      -0.42389993      -1.30819968
O        4.39958000       4.42537000       8.38952000       0.13528876       0.68554846       0.58540741
Zn       4.32829000       1.42953000       2.12490000       0.51855134      -0.41968337      -0.43850499
Zn       1.39530000       4.61985000       6.18434000       1.00599034      -1.88738066       0.66804981
Zn       1.43148000       1.56285000       1.86048000       0.82997867      -0.38231566       1.86941872
Zn       4.36378000       4.56499000       6.33452000       1.44194060      -1.87093646       0.97817601
Zn       0.17336000       1.48961000       5.48118000      -0.21731939      -0.50297434      -1.18115902
Zn       0.19604000       4.60836000       3.22280000      -0.21506718      -0.13478927      -0.51361782
Zn       2.73558000       4.29828000       1.31336000       0.43282706       1.01975543      -1.00869672
Zn       2.93351000       1.50599000       7.32957000       0.02416901       0.50514923       0.73490464
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.37284241 magmom=7.9999832 free_energy=-158.37738173 stress="-0.01734812109299255 -0.008305469014618141 0.00045022297831297876 -0.008305469014618141 -0.02465905655287415 0.010662723134400639 0.00045022297831297876 0.010662723134400639 -0.029799273794271563" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85422000       5.85902000       0.01036000      -0.30910039       1.70191075       0.12735260
Cr       5.79654000       3.04433000       0.02049000       0.10415288      -1.24809525       1.23486585
Cr       3.00713000       2.67524000       4.28215000       0.72444551       1.93955652       1.35383796
Cr       3.04806000       5.69681000       4.23685000       0.86839110       1.02937156      -0.58098334
O        0.04308000       0.08171000       1.92845000      -0.54738736       0.56572627      -0.41212462
O        5.83762000       5.86146000       6.59987000      -0.15721481       0.71701850      -0.18354816
O        5.69654000       3.01170000       1.88851000       0.43089489      -0.57658711      -0.04238997
O        0.13374000       3.13936000       6.69102000       0.09746716      -0.86240236      -1.70105311
O        2.96911000       3.03070000       6.19352000       0.27515556       1.15986453      -1.37982144
O        2.76883000       2.73656000       2.44595000       0.73604146       0.65557238      -1.19956901
O        2.82534000       0.09013000       6.04210000       0.88981260      -1.19383211       0.82257095
O        2.96113000       5.83634000       2.32752000       0.02387580       0.90159597       0.94334760
O        1.72390000       4.29407000       4.23908000       0.46802351      -0.21567616       0.42864860
O        4.43962000       1.49129000       4.31700000      -1.05212064      -0.80197418      -0.51095832
O        4.51944000       4.41744000       4.23727000      -3.14405144      -0.21345719       1.36869681
O        1.70350000       1.30178000       4.23551000      -0.45116276      -0.14856757      -0.29802838
O        4.54692000       1.54897000       8.46511000      -0.63415119      -0.85662018       0.13543461
O        1.26344000       4.48561000       0.08656000       0.27841175      -0.12875547      -0.43669556
O        1.24877000       1.47402000       8.40591000       0.11363845       0.30934623       0.57184216
O        4.52318000       4.42952000       8.43386000      -1.09408160       0.23105041       0.54177127
Zn       4.27456000       1.36503000       2.08569000       1.24047781       0.65718460      -0.43508335
Zn       1.44071000       4.63391000       6.27308000       0.61223557      -1.35127093       0.37910250
Zn       1.42605000       1.47474000       1.90942000      -0.35339216      -0.13184624       0.89549112
Zn       4.50546000       4.46893000       6.32641000      -1.37466844      -0.60324514      -0.20784394
Zn       0.16013000       1.52051000       5.44485000       0.03703594       0.54336054       0.29954904
Zn       0.14201000       4.65691000       3.26402000       0.71882006      -0.90600662      -1.65427460
Zn       2.76867000       4.33118000       1.26833000       0.82184591      -0.76486214      -0.75917349
Zn       2.84155000       1.55984000       7.33257000       0.67660485      -0.40835963       0.69903621
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.2041575 magmom=8.0000458 free_energy=-158.21557801 stress="-0.02500383067005243 -0.022379822751436823 0.0023047309279523847 -0.022379822751436823 -0.022894387262800336 0.006525306657376985 0.0023047309279523847 0.006525306657376985 -0.03581914444697407" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78897000       0.02223000       8.48558000      -0.52869396      -1.94779633      -0.77772500
Cr       5.87451000       2.87616000       0.00572000      -1.14140613       2.21470891       1.54570936
Cr       3.05217000       2.75962000       4.31822000       0.22228504       2.60042810      -1.44877893
Cr       2.99603000       5.82590000       4.19816000       0.04516376       0.16528300       2.11852642
O        5.76533000       0.01341000       1.82823000       0.34726378       0.91556101       1.55764443
O        5.70658000       0.11206000       6.65660000       0.38570424      -0.97096466      -1.06434802
O        0.03761000       2.91058000       1.95415000      -0.58998147      -0.55435308      -0.28479043
O        0.17887000       3.18504000       6.61351000       0.09026083      -1.39260376      -0.84212831
O        3.05340000       3.15235000       6.09949000      -0.67487574      -1.49165380       1.45101461
O        2.86265000       2.83017000       2.35688000       0.59618396      -0.62706364       0.12499469
O        2.81584000       5.89167000       6.08928000       0.71544616       1.23474726       0.32068373
O        2.93686000       5.89753000       2.40808000      -0.70906932       0.12022665      -1.54966325
O        1.70621000       4.45452000       4.25904000      -1.08115611      -0.78682716      -0.12796939
O        4.38272000       1.45687000       4.25505000      -0.34954940      -0.26263977       0.00872679
O        4.17622000       4.38209000       4.31988000       2.22282331       0.66260855      -1.25447201
O        1.67417000       1.57573000       4.16967000      -1.05017158      -2.21750241       0.57249530
O        4.43075000       1.46147000       8.42664000       0.57183937       0.54611848       0.70194996
O        1.19065000       4.45158000       0.13513000       0.79535170       0.27125337      -0.93195060
O        1.26820000       1.36916000       8.41523000       0.05057088       0.77419856       0.87143241
O        4.50685000       4.49509000       0.07487000      -0.34352690      -0.91606797      -0.76022601
Zn       4.28569000       1.33986000       2.03439000       0.62792933       1.57416397      -0.16335224
Zn       1.51816000       4.57112000       6.37522000      -0.35623522      -0.33482160       0.51304925
Zn       1.41461000       1.39420000       2.01160000       0.09762595       0.63686964       0.76420303
Zn       4.56920000       4.36215000       6.31247000      -0.71686186       1.21864215       0.69756975
Zn       0.14433000       1.56894000       5.41818000      -0.02008191       0.26213611      -0.09793965
Zn       0.10911000       4.65042000       3.23125000      -0.58337783      -1.54172491      -0.45890557
Zn       2.84009000       4.33547000       1.19516000       0.43525486       0.26827508      -0.54548934
Zn       2.79849000       1.59491000       7.34995000       0.94128424      -0.42120173      -0.94026099
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.66744074 magmom=7.999708 free_energy=-158.67846822 stress="-0.017959830131357265 0.004117281268719409 0.006564791517646892 0.004117281268719409 -0.03501523942596779 -0.0001987360044244131 0.006564791517646892 -0.0001987360044244131 -0.02345377564630607" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69077000       5.90434000       8.43165000       1.24394690      -0.77660281       0.29366209
Cr       0.00414000       2.83063000       0.10341000      -0.80518323       2.31205951      -1.93007910
Cr       3.06263000       2.94881000       4.26067000      -2.28032960       0.12530830      -0.81735493
Cr       2.93297000       0.06680000       4.26624000      -0.73287276      -0.61578325       0.01567891
O        5.69886000       0.10322000       1.92388000       0.42337869      -0.95615555      -0.30086681
O        5.70722000       0.07440000       6.56665000       0.68819417      -0.87066096       0.09502865
O        0.12646000       2.75346000       1.86387000      -0.45423825       1.76927351       1.86360601
O        0.20673000       3.00262000       6.48722000      -0.70323563       1.94541563       2.21777676
O        3.02706000       3.00933000       6.18937000       0.24673269       1.54809422      -0.83537496
O        3.11090000       2.82566000       2.31746000      -0.92427867       0.46925293       0.15969823
O        2.98881000       0.04608000       6.17989000      -0.42817145      -1.12030457      -0.16593402
O        2.78785000       0.05367000       2.31890000       0.52304292      -0.87822178       0.05848292
O        1.61184000       4.51912000       4.28282000       0.32879106      -0.36422232       0.24973832
O        4.23540000       1.38847000       4.21187000       0.86253235       0.51187558       0.39739777
O        4.15004000       4.46245000       4.18993000       2.07264195       0.16597665       0.17719219
O        1.57686000       1.55856000       4.21329000       1.37574657      -0.09509668      -0.32599273
O        4.48225000       1.51216000       8.48799000      -0.24813815       0.37194863      -0.82087662
O        1.18167000       4.41718000       8.49009000       0.82371075      -0.09689492       0.23060791
O        1.22854000       1.41322000       0.07092000       0.91579465      -0.86515564      -0.89766216
O        4.53359000       4.39761000       0.06247000      -0.05282402      -0.28511723      -0.59731070
Zn       4.32739000       1.40102000       1.98682000      -0.53372870       0.11881872       0.98760554
Zn       1.58177000       4.49377000       6.49493000       0.11314870       0.17991497      -0.55297979
Zn       1.40820000       1.34431000       2.15312000       0.36464291       0.32992163       0.26841205
Zn       4.58147000       4.31708000       6.32520000      -0.57337723       0.43615866      -0.10988800
Zn       0.11645000       1.61122000       5.38321000      -1.01248890      -1.88561393      -1.08493352
Zn       0.04744000       4.56089000       3.16351000      -0.34760179      -0.63022488      -0.13568357
Zn       2.92791000       4.34411000       1.10735000      -0.75416573       0.41924121       0.43228415
Zn       2.80954000       1.60179000       7.32110000      -0.13167021      -1.26320564       1.12776540
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.29750395 magmom=7.9999578 free_energy=-158.30862066 stress="-0.016367183723418867 0.009806353404504753 0.006293384386651013 0.009806353404504753 -0.0238708861579214 -0.0005059370106120076 0.006293384386651013 -0.0005059370106120076 -0.026102128390263428" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66595000       5.83968000       8.38183000       2.66867484       1.22322009       1.89677235
Cr       5.88071000       2.90538000       0.11920000       1.35180911      -0.60163655      -0.70566752
Cr       2.96889000       3.13548000       4.14101000       0.30517938       0.18394544       1.29718789
Cr       2.85467000       0.16873000       4.36251000       2.99695285      -2.93524309      -1.17640965
O        5.74111000       0.05050000       1.93903000      -0.09799418       0.52459877      -0.96291703
O        5.85199000       5.77637000       6.54260000       0.48370144       0.91167275      -1.06896874
O        0.06997000       2.91457000       1.98416000       0.47513196      -1.30814617      -0.39079688
O        0.11074000       3.03549000       6.72136000       0.54850063      -1.29032569      -1.72472925
O        3.03590000       3.08532000       6.11759000       0.10096931      -0.42435694      -0.10286266
O        3.14178000       2.92286000       2.36588000      -1.08921292       0.04052960      -1.11236991
O        3.06568000       5.86660000       6.17409000      -0.55913530      -0.14952134       0.45614398
O        2.78015000       5.86478000       2.25254000       0.78063842       0.80552894       0.97267677
O        1.60904000       4.47541000       4.32735000       0.31901941      -0.18075900      -0.42919267
O        4.20291000       1.50180000       4.26328000       0.56938234       0.82937629       0.02652885
O        4.32895000       4.58015000       4.10562000      -2.01103114      -0.27432443       1.79264156
O        1.70755000       1.53307000       4.25929000      -2.03292505       1.63407557       0.51885742
O        4.54608000       1.57339000       8.41206000      -0.94653897      -0.91889799       0.16437532
O        1.25241000       4.40259000       8.46144000       0.57267530       0.16383085       1.52458477
O        1.28825000       1.40481000       0.04470000      -0.29464325       0.08918854       0.04033300
O        4.59560000       4.24594000       8.42485000      -1.95930501       1.09814797       0.75760529
Zn       4.35162000       1.46964000       1.98748000      -0.09681668      -1.02971090       0.61058639
Zn       1.65045000       4.42630000       6.58145000      -0.34935239       0.30384165      -1.05177226
Zn       1.41256000       1.31701000       2.30396000      -0.75618258       0.34362086      -1.83059535
Zn       4.56080000       4.30183000       6.33333000      -0.53234562       0.46522111      -1.15294962
Zn       0.03652000       1.57935000       5.31407000      -0.71740189      -0.40820202       0.97525030
Zn       5.86338000       4.42540000       3.07466000       0.76845247       0.56794819       0.25625770
Zn       2.98189000       4.37804000       1.04211000      -0.61071140       0.22351711       0.19470945
Zn       2.82015000       1.54708000       7.33260000       0.11250891       0.11286037       0.22472052
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.79916473 magmom=8.0000089 free_energy=-157.81209412 stress="-0.02444654692966545 0.0073448491428642374 0.0034091803232484167 0.0073448491428642374 -0.015187935358743191 -0.005615577373428117 0.0034091803232484167 -0.005615577373428117 -0.03826001771851595" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80113000       5.84199000       8.41051000       0.42677388       0.82398601      -0.85059636
Cr       0.06458000       2.94884000       0.06880000      -0.96276783      -1.63350898      -0.63042188
Cr       2.90721000       3.31589000       4.07329000      -0.16186667      -4.80184162       0.98545522
Cr       2.92460000       0.12455000       4.38925000      -0.04678970       2.43344874      -1.40996934
O        5.77324000       0.04053000       1.73520000       0.09820917      -0.49452329       2.33558197
O        0.20228000       5.72783000       6.50117000      -0.81290307       0.05124746       0.26805462
O        0.05485000       2.80853000       1.95402000      -0.45502742      -0.55835853       0.11926710
O        0.07940000       2.89573000       6.72838000       0.34850181       1.05045284      -1.10321669
O        3.03395000       3.12135000       5.97942000      -0.35388957      -1.26348349       2.04375898
O        2.90982000       3.04909000       2.31174000       0.38461941      -1.22544853      -0.57257950
O        3.01961000       5.78968000       6.19530000       0.07135510       0.90120946       1.46433596
O        2.96433000       0.02529000       2.40101000      -0.41337697       1.03836694      -0.38363326
O        1.63962000       4.49122000       4.28911000      -2.00212149       1.76492860      -0.57557748
O        4.21502000       1.71712000       4.30067000      -0.48179879      -0.75067768      -0.96487127
O        4.18345000       4.60783000       4.30820000       2.91464973       0.33809663      -1.35739223
O        1.62879000       1.72038000       4.39224000      -0.10696837      -0.98240990      -1.13798728
O        4.54785000       1.42707000       8.34581000      -0.33006572       0.27384629       0.72987421
O        1.32852000       4.42504000       0.20181000      -1.01747189      -0.11749976      -1.59006974
O        1.24084000       1.40781000       8.48830000       0.76228980       0.17510419       0.32830044
O        4.47905000       4.32885000       8.42501000       1.95827275       0.30218897      -0.62816193
Zn       4.36493000       1.48439000       2.03301000      -0.73587493      -0.13282965       0.30733124
Zn       1.70121000       4.36701000       6.61594000      -1.17340843      -0.00494873      -0.10012966
Zn       1.38469000       1.30599000       2.37830000       0.31671256       0.17893227      -0.56795168
Zn       4.52109000       4.31100000       6.28933000       1.22956935       0.49430111       0.48651474
Zn       5.79704000       1.51601000       5.28952000       0.63243761      -0.31737281       1.03669702
Zn       5.82281000       4.33446000       3.01230000      -0.16277342       1.30435759       0.72968353
Zn       3.00183000       4.44002000       1.00307000      -0.19479743       0.88568776       1.53374783
Zn       2.83496000       1.47759000       7.35853000       0.26851053       0.26674813      -0.49604455
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.15597159 magmom=8.0000775 free_energy=-157.17378232 stress="-0.014496963741988965 -0.0035746635144009715 0.0031873907680977694 -0.0035746635144009715 -0.018518912400047924 -0.00901379512877236 0.0031873907680977694 -0.00901379512877236 -0.034349669197220135" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09931000       0.00226000       8.42172000      -1.54714579       0.11042291       0.79155809
Cr       0.09659000       2.90536000       8.44669000      -2.30090181      -0.35578130       0.34656466
Cr       2.83766000       3.27434000       4.08263000      -1.15038779      -1.16897988       1.49189949
Cr       3.01461000       0.18429000       4.35290000      -2.09979801       0.46463943       1.84650972
O        5.83051000       5.83720000       1.86864000       0.08814704       0.76645241      -0.45293537
O        0.25622000       5.73753000       6.54750000      -0.59761000       0.25950595      -0.24327024
O        5.84313000       2.54978000       1.83559000       0.00318859       2.68406905       1.07181799
O        0.12511000       2.91635000       6.56073000      -0.37357263       0.52419218      -0.03953806
O        2.95158000       2.93327000       6.14068000       0.54924422       1.60960680       0.00424322
O        2.71404000       2.99728000       2.26948000       0.94187004       0.58041521      -0.80125633
O        2.99156000       5.87600000       6.27892000       0.50655282      -1.56603785      -1.57921373
O        3.06388000       0.28656000       2.52700000      -1.55625329      -2.25435942      -2.87632697
O        1.45756000       4.77047000       4.11418000       2.26519606      -0.85296297       0.61702460
O        4.12628000       1.75313000       4.15187000       1.34676511      -0.25158254       0.94738555
O        4.33029000       4.62996000       4.27980000      -0.62518561      -0.40591974      -0.22834577
O        1.57137000       1.74806000       4.32879000      -0.29637696      -0.82146773      -0.06276870
O        4.56762000       1.27404000       8.42748000      -0.14028547       1.53000683      -0.18715824
O        1.22643000       4.39684000       0.20117000       2.29810434      -0.15897604      -0.53720081
O        1.28935000       1.44694000       0.00544000       1.20624672      -0.77366797      -0.06956722
O        4.64667000       4.50443000       8.37465000      -0.70231986      -0.94881863       0.48291853
Zn       4.35012000       1.48813000       2.09804000       0.45461952       0.40069888      -0.93345893
Zn       1.69388000       4.30171000       6.63726000      -0.41167799       0.46653953      -0.99402400
Zn       1.36073000       1.29537000       2.41281000      -0.19107742       0.09845071      -0.55052821
Zn       4.53756000       4.34558000       6.27041000       0.14118449      -0.08645324       0.31844081
Zn       5.68830000       1.42519000       5.32740000       0.99730219      -0.03077120       0.13992274
Zn       5.77731000       4.32134000       2.98501000       0.28990249      -0.75328270       0.04844680
Zn       3.01613000       4.55295000       1.02933000       0.38518085      -0.03525664       0.67942387
Zn       2.86648000       1.43036000       7.36130000       0.51908817       0.96931797       0.76943653
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.1996567 magmom=8.0008935 free_energy=-157.21679997 stress="-0.01644316440396282 -0.0021825101081889412 0.004577039369316455 -0.0021825101081889412 -0.025424078757097793 -0.010867570194168695 0.004577039369316455 -0.010867570194168695 -0.03825929659951758" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.18527000       0.08288000       8.46856000      -0.36995560      -3.13211122       0.99419719
Cr       0.02762000       2.81084000       8.33257000       0.63130588       2.51721919       2.19041680
Cr       2.69724000       3.14407000       4.16438000       2.36834943       2.30492705       0.01188121
Cr       2.98633000       0.26495000       4.35718000      -0.29514429      -2.31526743      -2.14995669
O        0.05083000       5.89514000       1.92041000      -0.94958654       0.35385645      -0.91459684
O        0.14302000       5.84859000       6.61155000       0.41053499      -0.35478649      -0.67584274
O        5.74694000       2.84700000       1.83327000       0.44215941      -1.74266630      -0.55254279
O        0.08431000       3.02771000       6.47523000      -0.14341883      -1.17823765      -0.71047231
O        2.99866000       3.01127000       6.26667000       0.75290304      -0.26722986      -1.20318790
O        2.70326000       3.04794000       2.29152000       0.54020853      -0.62662275       0.15217489
O        3.06309000       5.77162000       6.06679000      -0.06278755       0.89016431       2.57664856
O        2.90533000       0.15462000       2.23401000       0.86635903       2.10878665       1.47063208
O        1.71909000       4.85454000       4.05849000      -1.16128980      -1.87135451       0.57827913
O        4.17661000       1.70398000       4.16908000       0.17769693      -0.19386796       0.15734282
O        4.30325000       4.56869000       4.18273000      -0.59198530      -0.02079269       0.56351669
O        1.56656000       1.63294000       4.27745000      -1.08299647      -0.37824531       1.21611943
O        4.67441000       1.34623000       8.47031000      -1.30733444       0.57120408      -0.62584248
O        1.35827000       4.33658000       0.03391000       0.79347598       0.74028927       0.21807405
O        1.48899000       1.46831000       0.04450000      -1.44343418      -0.17655673       0.29506055
O        4.76705000       4.46457000       8.41377000      -1.26140798      -0.05515006       0.41002453
Zn       4.34538000       1.50783000       2.12670000      -0.14865263       0.02553694      -0.75743117
Zn       1.65755000       4.25918000       6.60581000      -0.49396706       1.38128446      -0.55237025
Zn       1.32016000       1.28823000       2.40138000      -0.01648788       1.39576728      -1.25683050
Zn       4.56771000       4.38236000       6.27736000      -0.39908970       0.11230450      -0.33027711
Zn       5.62030000       1.32090000       5.39316000       1.03980212       0.96104981      -0.18471978
Zn       5.75396000       4.27222000       2.95134000       0.31037028       1.42553062       0.98056907
Zn       3.05356000       4.68128000       1.11063000       0.18719735      -2.38734442      -1.31790821
Zn       2.93601000       1.42038000       7.37784000       1.20717525      -0.08768724      -0.58295822
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.77195062 magmom=7.9999135 free_energy=-156.78470714 stress="-0.027842122953789142 0.004826646812595907 -0.008095336538816632 0.004826646812595907 -0.04071747122200924 -0.009885612537581225 -0.008095336538816632 -0.009885612537581225 -0.04705540115318602" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.22040000       0.01841000       0.05059000      -0.37978393      -1.12885420      -2.68748695
Cr       5.86363000       2.83794000       8.33513000       1.96607279       2.38587364      -0.48243141
Cr       2.67550000       3.10444000       4.23123000       3.93603254      -2.36541401       1.26333841
Cr       2.92185000       0.21379000       4.27486000       0.89588815      -1.11122628       0.37906566
O        5.83206000       0.11571000       1.79130000      -0.91748187      -1.62147397       2.75415720
O        0.12122000       5.85156000       6.64427000       0.44027292      -1.63717431       0.39742560
O        5.78090000       2.88902000       1.69357000       0.55758185      -0.89793159       2.33719111
O        0.02343000       2.92798000       6.40425000       0.63981845       0.73466420       1.15094855
O        3.15326000       3.06898000       6.11144000      -1.18855802      -0.79164217       0.40624787
O        2.82362000       3.01895000       2.47991000      -0.02543110      -0.40468999      -2.02395347
O        3.11630000       5.85337000       6.14559000      -0.60608793      -0.08699021       0.36194961
O        2.86418000       0.35750000       2.21103000       0.39690986      -1.76882898       0.59492006
O        1.84468000       4.54829000       4.15976000      -5.37384831       2.92609413      -0.12782358
O        4.20918000       1.61652000       4.24631000      -0.36896302      -0.38524039      -0.93973360
O        4.11745000       4.48208000       4.17550000       2.31200872       0.45752554      -0.56097026
O        1.48933000       1.50941000       4.45720000      -0.19596100       0.44087040      -1.14953307
O        4.65262000       1.50889000       8.38561000      -0.47296171      -1.69343129       0.49411846
O        1.55357000       4.41282000       8.43336000      -0.98889355       0.44491856       1.09307790
O        1.43816000       1.49634000       0.10163000      -0.26964808       0.17309878      -1.08456021
O        4.69915000       4.34242000       0.01833000       0.12997878       0.73962162      -0.49011686
Zn       4.33383000       1.53958000       2.12009000       0.31264510       1.06214640      -0.30495004
Zn       1.59863000       4.28001000       6.52539000       0.50176503       0.48258731      -0.81269616
Zn       1.28126000       1.36156000       2.32116000       0.15057308       2.18070916       0.16122081
Zn       4.58329000       4.42742000       6.27584000      -0.35352171       0.26189291      -0.19517596
Zn       5.60242000       1.26513000       5.45422000       0.58345992       1.01631807      -0.66192177
Zn       5.74080000       4.27804000       2.96474000      -0.47907462       0.99316153       0.51456188
Zn       3.11231000       4.68469000       1.13987000      -0.31710502      -1.05816044       0.10552260
Zn       3.05748000       1.41503000       7.36652000      -0.88568732       0.65157557      -0.49239240
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.33427154 magmom=8.0001663 free_energy=-157.33738948 stress="-0.019389646651121573 0.01345098927310474 -0.011979065210935827 0.01345098927310474 -0.023619589163087606 -0.004575544240771385 -0.011979065210935827 -0.004575544240771385 -0.0477766719388145" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.21732000       5.81121000       0.02721000      -2.11860911       2.93689353       2.10422258
Cr       0.01763000       2.96093000       8.35527000       0.42668010      -1.76957994       1.53386945
Cr       2.82377000       3.00914000       4.30625000      -1.49437752      -0.26245632      -2.62711286
Cr       2.88831000       0.09166000       4.21217000      -1.30633827      -1.28621923       2.00109159
O        5.58069000       5.87186000       1.96433000       1.01666294       1.27838888      -1.96885569
O        0.17932000       5.62195000       6.70853000      -0.90734756       1.86469922      -1.44013506
O        0.03099000       2.73611000       1.83139000      -1.47921387       2.77480530      -0.20571019
O        0.08056000       2.92454000       6.55413000      -0.04182525      -0.01223425      -0.64729524
O        3.10701000       2.98801000       6.01761000       0.23119003       0.61080780       3.34607214
O        2.94052000       2.95286000       2.47343000      -0.24660847       1.02637398      -1.36912949
O        3.05294000       5.88141000       6.20581000      -0.14161249      -1.44069906      -1.05743085
O        2.85594000       0.37278000       2.42882000      -1.10796875      -1.96336291      -2.31800430
O        1.28590000       4.45155000       4.27857000       2.80700317      -0.14072571       0.47604364
O        4.15529000       1.46610000       4.19692000       1.00303913       0.77301202       0.95211336
O        4.19640000       4.48899000       4.12345000      -1.22552681      -0.13578585       1.41531439
O        1.48493000       1.46713000       4.44292000       0.36136792       0.66029669      -0.73924719
O        4.64836000       1.47424000       8.40215000       0.45247212      -0.13980677       0.60882120
O        1.52904000       4.56574000       0.06204000       0.52585152      -1.78936699       0.05201503
O        1.30558000       1.49641000       8.46611000       1.06712663      -0.27893354      -0.08588856
O        4.67185000       4.35457000       0.01246000       0.25099261       0.11560565      -0.19147356
Zn       4.34472000       1.61420000       2.09283000       0.13795292      -0.46216122      -0.45296398
Zn       1.56477000       4.32926000       6.40205000       1.28797311      -0.03573765      -0.76686588
Zn       1.26260000       1.52780000       2.24026000       2.01186996      -1.71077345       0.91706505
Zn       4.57620000       4.48008000       6.26816000      -1.21353610      -0.42763396      -0.73866565
Zn       5.61780000       1.26407000       5.48862000       0.96081357       0.28325458      -0.29126595
Zn       5.71588000       4.34869000       3.01297000       0.79635103      -0.85445463       0.14313245
Zn       3.16162000       4.59913000       1.14731000      -0.70200171      -0.12919562       1.25675848
Zn       3.12850000       1.45089000       7.33476000      -1.35238085       0.51498946       0.09352507
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.06950749 magmom=7.9998753 free_energy=-158.08636072 stress="-0.003659261365998832 0.008755773862806324 -0.0005479537889909022 0.008755773862806324 -0.03502966390932373 0.0010807037111398101 -0.0005479537889909022 0.0010807037111398101 -0.03768186419413268" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13455000       5.83096000       0.08998000       0.34558246       0.88057512      -1.41116168
Cr       0.08172000       2.97371000       8.44588000       0.79017899      -0.56252779       0.12572070
Cr       2.89388000       2.92500000       4.26790000      -0.67434675       0.27766684       0.46365327
Cr       2.80456000       5.86093000       4.24415000      -0.84114359       1.12068021      -1.01590159
O        5.59807000       0.01339000       1.82646000       0.50736503       0.45450561       1.67849966
O        0.10247000       5.73829000       6.59264000      -0.12859996      -0.42555454       0.87918682
O        5.83649000       2.99078000       1.95153000       0.49580929      -2.03057998      -1.54370990
O        0.10570000       2.97014000       6.61184000      -0.42568192       0.04289631      -0.66301413
O        3.04943000       3.01973000       6.27346000       0.19407140       0.58308094      -1.05801888
O        2.94155000       3.02606000       2.33062000      -0.33800022      -1.64541778       0.29286548
O        2.95685000       5.70695000       6.06283000       0.09846749       2.12096008       1.81907615
O        2.69563000       5.90452000       2.34863000      -0.01429831       1.84828469       0.76535911
O        1.28124000       4.37716000       4.40124000       1.55448232       0.25939248      -1.91868234
O        4.19218000       1.42195000       4.26634000       0.16252971      -0.07743626      -0.59829809
O        4.06289000       4.49541000       4.26069000       1.38121076      -0.87044724      -1.04814293
O        1.61931000       1.49671000       4.29992000      -0.99879045      -0.67261517       0.04151503
O        4.75544000       1.44443000       0.01517000      -1.75064035       0.41780705      -0.64125261
O        1.44457000       4.47114000       0.16788000      -0.50626388      -0.63005151      -0.82637912
O        1.31143000       1.40807000       8.34031000       1.23060602       0.19016112       1.15140075
O        4.68227000       4.41758000       8.43401000      -0.61949799      -0.03921301       0.01618711
Zn       4.36588000       1.65788000       2.05320000      -0.88046201      -0.86796919       0.46139792
Zn       1.58384000       4.36647000       6.28013000      -0.97146444      -0.50858998       1.82906040
Zn       1.31825000       1.60420000       2.20169000       0.91212208      -0.49463881      -0.02124260
Zn       4.52439000       4.49465000       6.24378000       0.17498876      -1.15717827       0.76381586
Zn       5.67516000       1.28366000       5.50423000       0.72485083       1.47853603      -0.73996167
Zn       5.72485000       4.38860000       3.06225000       0.13367513       1.74269054       1.69193210
Zn       3.17225000       4.52680000       1.20249000      -0.11793903      -0.24389826      -1.18403167
Zn       3.11915000       1.49642000       7.31865000      -0.43881138      -1.19111924       0.69012684
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.70866253 magmom=7.9996635 free_energy=-158.72369112 stress="-0.02385585845143297 -0.014107275444272918 0.005177051214152881 -0.014107275444272918 -0.03234640049492351 0.008216381714162635 0.005177051214152881 0.008216381714162635 -0.02291458429949398" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07362000       5.88676000       0.07555000      -0.50140876       0.37908613      -0.51131614
Cr       0.16497000       2.94227000       0.01592000      -1.96051087      -0.26812422      -1.89434697
Cr       2.91369000       2.86172000       4.24383000       0.42371707      -0.23927859       1.06190414
Cr       2.70507000       5.79220000       4.22932000       2.46267872       1.64847927      -0.09271120
O        5.76476000       0.16615000       1.91888000      -0.26490860      -0.65905311       0.70027595
O        0.01914000       5.80919000       6.65657000       0.56238698      -0.68876181      -0.64583010
O        5.80940000       2.98063000       1.82716000       0.36475044      -0.16951807       1.80413118
O        0.05410000       3.00811000       6.59421000       0.15311426      -0.16811343      -0.38181969
O        3.02711000       3.11169000       6.26369000      -0.26286097      -0.77622569      -0.72229052
O        2.87210000       2.84692000       2.31815000       0.64301088       0.99297988      -0.59088995
O        2.90047000       5.90882000       6.16864000       0.14684409      -1.04035506      -0.93388632
O        2.55965000       5.87145000       2.39678000       1.30293681       0.35991590      -0.56153182
O        1.61948000       4.33200000       4.18675000      -2.25064241      -0.22852996       0.28811787
O        4.18021000       1.41675000       4.24516000       0.40679572      -0.73601114      -0.21299343
O        4.12455000       4.34078000       4.21814000       0.91475585       0.92484761      -0.20388405
O        1.62353000       1.47735000       4.21899000      -1.94282207      -0.39522966       1.08132587
O        4.63285000       1.49703000       8.47583000       0.40160266      -0.10365878       0.20680980
O        1.25358000       4.32521000       0.12936000       2.44296693       1.32987136      -0.05293712
O        1.41640000       1.36934000       8.45609000      -0.27405290       0.40535814       0.48384457
O        4.63868000       4.45407000       8.40679000      -0.43247811      -0.10669299       0.84409528
Zn       4.34336000       1.64668000       2.03967000       0.11929743      -1.19822844       0.36215882
Zn       1.55767000       4.37722000       6.25606000      -1.08594771       0.27918778       1.26402573
Zn       1.41942000       1.62661000       2.17134000      -1.03484426      -0.93419341      -0.48168074
Zn       4.48001000       4.45562000       6.25459000       0.01139492      -0.00369361       0.69197680
Zn       5.76454000       1.37664000       5.48218000       0.15049144       0.84409036      -0.70451412
Zn       5.74356000       4.47859000       3.16628000       0.37312575       0.20178839      -0.62821307
Zn       3.17100000       4.45652000       1.20961000      -0.51545174      -0.01513487      -0.47019764
Zn       3.08395000       1.48316000       7.32663000      -0.35394156       0.36519800       0.30037687
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.19580742 magmom=8.0000435 free_energy=-158.20871411 stress="-0.021808945472286848 -0.0011857690440217415 0.013513828031761528 -0.0011857690440217415 -0.009169596334931116 0.005757679403281929 0.013513828031761528 0.005757679403281929 -0.038319415938889725" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00246000       0.03113000       0.01115000       0.55790243      -1.19447010       1.77463579
Cr       0.16310000       2.88526000       8.48238000      -1.18677745       2.54986184       0.99482025
Cr       2.95500000       2.78614000       4.27069000      -0.41397732       0.72030878      -1.49048784
Cr       2.72487000       5.83050000       4.20136000       1.00139291      -0.76975560       0.41018122
O        0.01647000       0.23305000       2.16919000      -0.86010573       0.05241537      -1.74961623
O        0.03247000       5.76232000       6.64830000      -0.28710971       0.75760733      -1.81096506
O        5.85614000       2.90855000       1.87087000      -0.13206471       0.62011682       0.08780369
O        0.03598000       3.01884000       6.59107000      -0.11815418      -0.10018888      -0.12512943
O        2.95995000       3.03840000       6.04115000      -0.23136894      -0.17291730       2.06089599
O        2.91599000       2.81738000       2.30304000       0.05699713       0.41131446       0.05615608
O        2.85165000       0.02500000       6.08148000       0.40410353      -1.26612916       0.23056292
O        2.72383000       0.04250000       2.41626000       1.18161267       0.03475893      -1.52050597
O        1.67675000       4.22553000       3.96282000      -0.38737894       0.59858526       1.80555887
O        4.16566000       1.37858000       4.18590000      -0.15136662       0.01531389       0.72777457
O        4.24729000       4.28229000       4.14389000      -1.39559814       0.46670682       1.42633854
O        1.40107000       1.38146000       4.32829000       2.70972921       0.15867144      -1.58580755
O        4.59601000       1.52389000       8.45947000       0.06911550      -0.10826839       0.08044318
O        1.32222000       4.43217000       0.05814000       0.77424189      -0.49456434      -0.07272872
O        1.42667000       1.47525000       0.15260000       0.31477786      -0.22584666      -1.98793033
O        4.57138000       4.45540000       0.02458000       0.72325832      -0.25484539      -0.91148328
Zn       4.32593000       1.56237000       2.04590000       1.15249921      -1.05959959      -0.00885475
Zn       1.47120000       4.40138000       6.31241000       0.17491634       0.39097879       0.60229429
Zn       1.46988000       1.59627000       2.11773000      -1.04572332      -0.67388203       0.91958046
Zn       4.43483000       4.41239000       6.31044000      -0.18103774       0.52363662       0.27883009
Zn       5.86292000       1.52441000       5.42402000      -1.55112345      -0.85146472       0.82339506
Zn       5.80088000       4.59505000       3.24340000       0.83751918      -0.67125955      -1.36171212
Zn       3.13964000       4.38329000       1.18640000      -1.43934500       0.47718257       0.26588868
Zn       3.02242000       1.48122000       7.35355000      -0.57693495       0.06573277       0.08006161
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.14089182 magmom=8.0001108 free_energy=-158.15726988 stress="-0.032638595721044245 0.00570546250727066 0.004088878894468512 0.00570546250727066 -0.03781376312291275 0.0037607955588512855 0.004088878894468512 0.0037607955588512855 -0.019312514505766532" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.83671000       0.02662000       0.00788000       2.78403433       0.04312154      -0.97449706
Cr       0.07403000       2.92850000       0.03421000       0.51473980       1.56499262       0.27007191
Cr       2.97951000       2.75200000       4.22280000      -0.62125785       2.18865298       1.12396979
Cr       2.82767000       5.85652000       4.16628000       1.49880956      -3.00394880      -0.41580984
O        5.87934000       0.24581000       2.00013000       0.87526230      -1.07118076      -0.19027665
O        5.86746000       5.90285000       6.45544000      -0.32312827      -0.34274793       0.62123967
O        0.00634000       2.98405000       1.87783000      -0.31359020       0.01687231       0.48471609
O        0.01696000       3.03633000       6.62312000      -0.31440461       0.59628931      -0.20885059
O        2.82782000       2.85720000       6.11566000       0.25772059       0.86856960      -0.39991657
O        3.03419000       2.87437000       2.33245000      -0.61977688      -1.40054581      -0.16221086
O        2.86433000       5.64042000       5.97560000      -0.02957881       1.34384161       2.01799307
O        3.18276000       0.06369000       2.25111000      -2.56992826      -1.82916616       0.76949924
O        1.66714000       4.24538000       4.11047000      -0.67691425       0.23728701       0.25614246
O        4.16201000       1.33115000       4.28194000       1.38011392       0.82125770       0.27616217
O        4.10535000       4.32195000       4.33071000       2.20253277       0.20093092      -1.06812992
O        1.62828000       1.27472000       4.22360000      -1.52649506       1.45385208      -0.31718358
O        4.64474000       1.47225000       8.44757000      -1.59112936       0.83681885      -0.13148051
O        1.46489000       4.59303000       8.45926000      -0.56495689      -0.95851189       0.42260719
O        1.39186000       1.56464000       8.47057000      -0.74922195      -0.37560666       0.58653341
O        4.69857000       4.46651000       0.01308000      -1.59813041      -1.28710718      -0.22649216
Zn       4.37072000       1.40907000       2.06244000       1.37236366       2.41619964      -0.36244130
Zn       1.37917000       4.44805000       6.40705000       0.58881978      -0.08086885      -0.37709106
Zn       1.46819000       1.52354000       2.09384000       0.56933944       0.25956179      -0.11233778
Zn       4.36810000       4.38755000       6.38948000       0.04479291       0.12368202      -0.03977489
Zn       0.02378000       1.65382000       5.37821000      -0.27972871      -1.46385203      -0.31567326
Zn       0.02570000       4.69496000       3.25044000      -0.99486568      -1.16646135      -0.34237875
Zn       3.02857000       4.33133000       1.17336000      -0.14935975       1.05635324      -0.89318611
Zn       2.92133000       1.49252000       7.38308000       0.83393787      -1.04828578      -0.29120409
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.24652138 magmom=7.9997611 free_energy=-158.25888524 stress="-0.01734511885220489 0.004812570143577519 -0.005444928334832435 0.004812570143577519 -0.015954288233987944 -0.00028567226238232225 -0.005444928334832435 -0.00028567226238232225 -0.034776312877527166" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02284000       0.01255000       8.41996000      -0.81241564       1.50318696      -2.69261621
Cr       5.87537000       3.04391000       0.11073000       0.34660677      -1.24473521      -0.68902049
Cr       2.97669000       2.83814000       4.22090000       0.32093873       0.16167014       1.72761966
Cr       3.01449000       5.74549000       4.13627000      -0.41294025       1.03204015       1.62865639
O        0.10323000       0.06221000       1.73446000      -0.03703142       0.44967570       2.68944664
O        5.76011000       0.08829000       6.48478000       0.65105034      -0.80427208       0.75604383
O        0.02270000       3.08208000       1.90417000       0.10867737      -0.69227673       0.86363549
O        5.80208000       3.14207000       6.65018000       0.19909436      -0.40464318      -0.82778939
O        2.74501000       2.86307000       6.12428000       0.28102059       0.63390915      -0.51453127
O        3.05846000       2.70712000       2.33567000      -0.31274236       0.74986729      -1.26000500
O        2.89865000       5.64776000       6.18607000      -0.26654513       1.27630352       0.08726990
O        3.19410000       5.71889000       2.26388000      -0.39930025       1.61481412       0.95693722
O        1.62681000       4.38133000       4.31953000       0.16801342      -0.05625970      -0.84914506
O        4.31943000       1.37792000       4.40027000      -0.91252540      -0.18908595      -1.66785465
O        4.25640000       4.33318000       4.32306000       1.11041733      -0.68530861      -0.60594995
O        1.73133000       1.37386000       4.02126000      -1.30600810      -0.30734074       1.31261274
O        4.55653000       1.49633000       8.41281000      -0.19692474       0.24338548       1.03130923
O        1.41385000       4.59908000       8.46384000      -0.31202269      -1.16504167       0.27251462
O        1.19098000       1.54280000       8.36423000       0.90014718       0.60120348       0.83222138
O        4.67787000       4.43397000       8.45724000      -1.61462077       0.17330747       0.67737219
Zn       4.47430000       1.35009000       2.07297000       0.01559668       0.60206444      -0.08757550
Zn       1.31822000       4.49245000       6.47681000       0.98011593      -0.02026374      -1.53810925
Zn       1.49017000       1.46242000       2.07286000       0.20207641       0.21287672      -0.49370589
Zn       4.30265000       4.36923000       6.46148000      -0.30445339       0.16689550      -0.72655140
Zn       0.04178000       1.71637000       5.33420000       0.87883502      -0.64116293       0.40950967
Zn       0.08702000       4.73051000       3.23159000      -0.63601768      -1.16379005      -0.21145661
Zn       2.89983000       4.32167000       1.13218000       0.60018764      -1.23647348      -0.51804683
Zn       2.85592000       1.44327000       7.38885000       0.76077006      -0.81054606      -0.56279146
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.37863038 magmom=7.999758 free_energy=-157.38526833 stress="-0.00887279484386794 -0.009138556454961349 -0.0008119153675769328 -0.009138556454961349 -0.020955227503716676 0.0029795090616266725 -0.0008119153675769328 0.0029795090616266725 -0.05162591446297554" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04174000       0.06815000       8.26443000      -2.15116872       0.44782258       5.45921980
Cr       5.80226000       3.08263000       0.15168000      -1.40212039      -0.98959839      -0.26068337
Cr       2.98093000       2.91583000       4.28780000      -0.25194194      -1.86078246      -2.67671869
Cr       3.17789000       5.67039000       4.20674000      -1.41647055       2.88467804       1.31455954
O        0.21277000       5.90703000       1.82166000      -0.90138790       1.45146076      -0.58093742
O        5.76059000       0.04653000       6.60440000      -0.19380314       0.41863166      -3.87679333
O        0.06336000       3.03526000       1.97195000      -0.11527490      -0.52325246      -0.15988646
O        5.75105000       3.14954000       6.58614000       0.17203806      -0.21769536       0.25154673
O        2.75962000       3.00795000       6.02534000       0.29827871      -0.59890873       2.61771037
O        3.01529000       2.68829000       2.18139000      -0.14520659       0.18104282       0.85935617
O        2.88069000       5.85902000       6.30424000       0.32057353      -2.44527144      -2.02893563
O        3.01993000       5.67592000       2.47928000       0.18637796       0.69265972      -1.95979468
O        1.68571000       4.48600000       4.34824000       0.29113909      -0.61199177      -0.13927792
O        4.27906000       1.42657000       4.23291000       0.59307793      -0.35404163       0.15813696
O        4.47647000       4.27708000       4.19429000      -1.76938956      -0.06941694       1.25843813
O        1.62716000       1.46962000       4.12229000       0.38207474       0.00973000       0.57476762
O        4.50212000       1.57279000       0.04199000      -0.07901347      -0.61895440      -0.41419990
O        1.23707000       4.42169000       0.02001000       0.74472229       0.89493640      -0.88231829
O        1.11452000       1.57114000       8.44347000       2.17483176      -0.00360028      -0.45170288
O        4.45049000       4.47575000       0.05196000       0.94012440       0.49681300      -0.43287399
Zn       4.57492000       1.34804000       2.08143000      -0.61565573       0.34199560       0.49581224
Zn       1.31573000       4.52973000       6.46109000       0.96828624      -0.59218429      -1.33435241
Zn       1.52338000       1.42133000       2.03468000       0.52782168       0.28193446       0.77974513
Zn       4.22587000       4.36220000       6.49621000      -0.19792796       0.25007863      -0.00116696
Zn       0.09166000       1.73478000       5.31187000      -0.21412939      -0.48044383      -0.26521300
Zn       0.11559000       4.69858000       3.20102000       0.87219057      -1.27114331      -0.25769005
Zn       2.81701000       4.27030000       1.08141000       0.50134118      -0.06732697       0.79900025
Zn       2.84317000       1.36801000       7.37162000       0.48061211       2.35282860       1.15425204
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.6119118 magmom=8.0005572 free_energy=-157.63099495 stress="-0.03845349706153945 -0.006506725559879048 0.008067898983287924 -0.006506725559879048 -0.03517432222413815 0.0032367130831122914 0.008067898983287924 0.0032367130831122914 -0.013693792166961573" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81271000       0.15909000       8.33844000       0.81742585      -1.30177663      -0.11212330
Cr       5.66938000       3.05843000       0.16972000       1.68712313       0.00741266      -2.01115429
Cr       2.95660000       2.88392000       4.23232000      -0.06948561      -0.17077510       0.17562395
Cr       3.25133000       5.72368000       4.32135000      -1.74904557       1.67612179      -3.07610576
O        0.13085000       0.17184000       1.86194000       0.35134116      -1.73067770       0.40036325
O        5.75515000       0.04363000       6.31406000       0.03035110      -0.44481779       1.30547687
O        0.07506000       2.90993000       1.94419000       0.08960803       1.03160639       1.07611226
O        5.74049000       3.10875000       6.59153000      -0.26631026       0.44522783       0.41891366
O        2.85189000       3.00949000       6.29696000      -0.36601091      -0.43670978      -1.20843525
O        2.96600000       2.73550000       2.22346000       0.56600060       0.24504520       0.92646640
O        2.91921000       5.75261000       6.07330000      -0.47175115       1.76799266       2.38157020
O        2.91623000       5.84245000       2.47433000       0.37473858      -0.38259711      -0.62646548
O        1.81762000       4.46786000       4.29707000      -1.66431952      -1.05044029      -0.40193605
O        4.21547000       1.41165000       4.08848000       2.18637513       0.46503905       1.35523153
O        4.35467000       4.28140000       4.26901000       1.11550931      -0.28358429      -0.56892947
O        1.69122000       1.58268000       4.34529000       0.38915037      -0.75193241      -0.94356821
O        4.51420000       1.54400000       0.07497000      -0.87572341       0.45754131      -0.95335493
O        1.10719000       4.39882000       8.43557000       1.04995651       0.91634371       0.17473230
O        1.33767000       1.59614000       8.43744000      -1.48971627      -0.33957542       0.54027873
O        4.44686000       4.58466000       0.09258000      -0.43442796      -0.33856289      -0.23890545
Zn       4.62835000       1.36857000       2.11887000      -2.49683285       0.74875348       0.91632305
Zn       1.35876000       4.53452000       6.36772000      -0.91380478      -0.81987804      -0.24593007
Zn       1.59096000       1.39917000       2.03326000       0.54775087       0.04522172       0.01999960
Zn       4.15055000       4.36732000       6.52719000       2.42231741      -0.19258841       0.64681546
Zn       0.13120000       1.72546000       5.29464000      -1.55869867      -0.49926358       0.67774585
Zn       0.17754000       4.59627000       3.15154000       0.12350560      -0.52385131      -0.23553260
Zn       2.76389000       4.21067000       1.06868000      -0.12709015       1.17117141       0.18806867
Zn       2.85971000       1.39218000       7.38237000       0.73206346       0.28955353      -0.58128091
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.52561755 magmom=8.0002067 free_energy=-157.53501602 stress="-0.023900769873223707 0.0030722380142722406 -0.01254265017920801 0.0030722380142722406 -0.029964897063613428 0.0025586088679493482 -0.01254265017920801 0.0025586088679493482 -0.026479767829102503" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72821000       0.19967000       8.43686000       1.68592559      -2.43962871      -0.52916614
Cr       5.62003000       3.04193000       0.05611000       2.77887905       1.07731729       0.79611290
Cr       2.94377000       2.85249000       4.18282000       1.93831797       1.50241914       3.54810065
Cr       3.22627000       5.86523000       4.27005000      -1.29190676      -1.39721502      -0.11893746
O        0.05113000       0.06182000       1.89428000       0.05641675       0.63798879       0.01487455
O        5.76200000       5.89419000       6.36283000       0.04082866      -0.09000088       1.55170588
O        0.06619000       2.93292000       1.97106000      -0.03686280      -1.17767779      -0.90261872
O        5.70545000       3.10707000       6.72750000       0.79192147      -0.51921467      -1.79799636
O        2.88825000       2.96862000       6.33836000      -0.56930398       1.61560846      -1.73875732
O        3.03659000       2.86283000       2.45309000       0.31782151      -0.05709332      -3.63973182
O        2.92185000       5.90206000       6.09626000      -0.19011684      -0.86158088       0.41161407
O        2.94997000       0.03285000       2.39218000       0.87760530      -0.67123428      -0.08961242
O        1.73124000       4.25896000       4.16029000       0.02031422       1.43457450       1.51519263
O        4.42546000       1.44947000       4.25019000      -0.40702521       0.23284172      -0.36089521
O        4.30109000       4.34797000       4.26445000       0.58174813       0.08356757      -0.04113234
O        1.82726000       1.51173000       4.40749000      -1.20356902      -1.25423694      -0.45181808
O        4.44429000       1.50920000       8.41098000       0.25011397       0.46471470       1.43942429
O        1.13273000       4.63074000       8.40863000       0.67643225      -1.00981481       0.37165224
O        1.23929000       1.48889000       0.01236000       0.16962705       1.13588784      -0.15025653
O        4.49219000       4.62881000       0.09962000      -1.90723484      -1.09825387       0.27934586
Zn       4.56430000       1.43724000       2.21363000       0.09302203       0.00452494       0.20250082
Zn       1.36295000       4.48654000       6.23689000      -0.24984417       0.03262069       0.42705779
Zn       1.69286000       1.38369000       2.04367000      -1.95894159       0.36917833      -0.84430110
Zn       4.18531000       4.36336000       6.59187000       0.50993016       1.11616691      -0.73468448
Zn       0.10209000       1.68886000       5.32421000       0.03159043      -0.49862217       1.06855521
Zn       0.25771000       4.43654000       3.07089000      -1.56030539       0.64895555      -0.13762922
Zn       2.68977000       4.20677000       1.07865000       0.16118384       1.51516267       0.00346219
Zn       2.90945000       1.44857000       7.37163000      -1.60656777      -0.79695577      -0.09206189
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.08747285 magmom=8.0001191 free_energy=-157.09840629 stress="-0.013288003003919505 0.01916734830687151 -0.013119718323878815 0.01916734830687151 -0.01502147133315603 -0.007963098271668401 -0.013119718323878815 -0.007963098271668401 -0.060858948691507465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75137000       0.09873000       0.02249000      -0.98879797      -0.13076079       1.90120760
Cr       5.71760000       3.07246000       8.44720000      -0.09369561      -0.36911611       1.79610444
Cr       3.04035000       2.91571000       4.28720000       0.35271359       0.51048423      -2.21122719
Cr       3.13461000       0.05617000       4.17634000      -0.24121700      -3.19996591       1.51934992
O        5.87613000       5.90859000       1.92116000       0.42197580       0.73941557       0.14104724
O        5.78236000       5.83204000       6.76553000      -0.09204850       0.49281209      -2.71324578
O        0.05707000       2.79891000       1.79236000       0.51441070       0.47748074       1.03315960
O        5.82920000       3.02015000       6.62211000       0.08575740       1.07239227      -0.35298859
O        2.81574000       3.14440000       6.03820000       0.93907808      -1.45900596       3.47164662
O        3.15984000       2.96362000       2.28719000      -1.20502175      -1.36400437       1.07959974
O        2.89625000       0.00542000       6.19964000       0.28561098      -1.16131207      -0.70009859
O        3.14457000       5.90900000       2.31612000      -0.82595303       0.48021803      -0.21055636
O        1.66709000       4.21851000       4.23331000      -0.43767272       1.57979173      -1.14871754
O        4.45100000       1.50004000       4.35206000      -1.01648418      -0.15755140      -0.70469593
O        4.29623000       4.46794000       4.22393000       0.45282800      -0.06387408       0.41876761
O        1.74663000       1.24552000       4.33333000      -0.52585404       1.96311478      -0.58474639
O        4.42935000       1.63484000       0.00924000      -0.10683084      -0.67910954       0.05741036
O        1.24938000       4.67437000       8.44640000      -0.96869310      -1.43382383      -0.64338703
O        1.05299000       1.52639000       0.06951000       2.64039064       0.61118489      -1.27863332
O        4.35757000       4.45845000       0.15999000       1.24722056      -0.10354636      -0.85826971
Zn       4.48099000       1.52152000       2.32503000       1.41950485      -0.38941700      -1.28124097
Zn       1.34084000       4.43344000       6.11858000      -0.51662203       1.38071046       1.39308617
Zn       1.71800000       1.38161000       2.02363000      -1.02156530       0.30629628      -0.15381839
Zn       4.26656000       4.40896000       6.63172000      -0.61800830       0.77480414      -0.91626554
Zn       0.08503000       1.61229000       5.43443000       0.91457817      -1.72963630       0.03806560
Zn       0.27162000       4.28650000       2.96633000      -1.13731904       0.71404982       0.18047187
Zn       2.61318000       4.28547000       1.09547000       1.14339741       0.66276834       0.62650806
Zn       2.89936000       1.49387000       7.34289000      -0.62168280       0.47560036       0.10146651
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.16870939 magmom=8.0000624 free_energy=-158.1733526 stress="-0.011145917564995592 0.002895963466052344 -0.003089846803237038 0.002895963466052344 -0.031008373162500213 -0.0029567441744560003 -0.003089846803237038 -0.0029567441744560003 -0.024671050954584" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76241000       0.01072000       0.15569000      -0.25407984       1.76550027      -2.30461782
Cr       5.81025000       3.06917000       8.45818000      -0.42142645      -3.13709956      -0.81681690
Cr       3.13570000       3.01545000       4.30874000      -2.36621985       0.41266202      -0.83765826
Cr       3.03817000       0.01039000       4.18902000      -1.81076976      -0.69031726       0.36110875
O        0.00509000       0.06691000       1.93116000       0.69487101      -0.52284574       1.31351409
O        5.77521000       5.86887000       6.74615000      -0.15555051       0.08436996      -0.82221428
O        0.12715000       2.74544000       1.79362000      -0.03423594       0.17202667       0.67874900
O        0.03822000       3.12340000       6.47867000      -1.27118039      -0.45783337       0.77286504
O        2.88865000       3.02933000       6.17376000       0.29351638       0.52591802      -0.70474215
O        3.01833000       2.85361000       2.30772000      -0.48246028       0.77471759       0.67164366
O        2.90980000       5.73304000       6.12767000      -0.49480578       1.23536020       0.19739687
O        3.15180000       0.01781000       2.26394000      -0.66168009      -0.08586749       0.11975342
O        1.67128000       4.40829000       4.13479000       0.45193036       0.06490587      -0.07294006
O        4.22707000       1.50002000       4.32247000       2.23093300      -0.32159703       0.72955885
O        4.30003000       4.48877000       4.24566000       0.85133597      -0.64268263      -0.47199264
O        1.60786000       1.33402000       4.14153000       0.58770462       0.57903102       0.77169270
O        4.49797000       1.62887000       0.10898000      -0.10737090      -1.20160872      -0.98245923
O        1.17095000       4.46350000       8.39556000       0.87596944       0.81963809       0.71774614
O        1.24543000       1.59291000       8.38834000      -0.01022618      -0.94924959       0.66206145
O        4.44460000       4.31375000       0.10751000      -0.26853725       1.40186179       0.51461611
Zn       4.47948000       1.56919000       2.35443000       1.03332104      -0.55870127      -1.37369187
Zn       1.30654000       4.45523000       6.08714000       0.61487946       1.00579785       0.45672698
Zn       1.68473000       1.39515000       2.00240000      -0.60530733       0.05620048      -0.10302721
Zn       4.31046000       4.48684000       6.61626000      -0.09498240      -0.32102207      -0.79627888
Zn       0.12527000       1.46687000       5.53908000      -0.10712737      -0.42621753      -0.78564681
Zn       0.21860000       4.20283000       2.88621000      -0.48709722       1.72280419       1.30472060
Zn       2.60926000       4.38940000       1.14023000       1.37427576      -0.17329119       0.37107698
Zn       2.85202000       1.54410000       7.31626000       0.62432052      -1.13246057       0.42885546
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.07773915 magmom=8.0000695 free_energy=-158.09072728 stress="-0.014668248103798572 -0.017268107667296702 0.001096746723917743 -0.017268107667296702 -0.041041164498560136 -0.00223268729150089 0.001096746723917743 -0.00223268729150089 -0.022149745370944312" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76544000       0.01421000       0.18184000       1.09708284      -0.98581267      -1.36626335
Cr       5.86912000       2.92279000       8.43695000      -0.37732617       0.40831791      -0.27265021
Cr       3.11423000       3.10348000       4.27078000      -0.57297862      -2.89759134       0.32825111
Cr       2.90587000       5.86373000       4.22196000       1.79137441       3.95484494      -0.54372632
O        0.10288000       0.04986000       2.02809000      -0.40265928      -0.07209796      -0.57939993
O        5.75176000       5.84158000       6.60710000       0.35427387      -1.16672122       1.42301974
O        0.15824000       2.71401000       1.87892000      -0.74977046      -0.05250663      -0.50593165
O        5.77105000       3.14720000       6.54611000       0.75502068      -1.15142449      -0.45654964
O        3.02347000       3.03846000       6.15524000      -1.12721301       0.75128356      -0.08709669
O        2.84598000       2.89465000       2.47446000       1.27433603       0.28951915      -1.78036632
O        2.83789000       5.79431000       6.08533000       0.12198933       0.34590155       0.83438223
O        3.01964000       0.05284000       2.29496000       0.76258434       0.82349850       0.25745480
O        1.74304000       4.54224000       3.99693000      -1.36284066      -1.45406364       1.14952350
O        4.25079000       1.47079000       4.40447000       0.06954863      -0.30361621      -0.84206907
O        4.39830000       4.37199000       4.18582000       0.04394950       0.75684489      -0.14557186
O        1.58548000       1.51903000       4.14447000       0.42340226      -0.48808685       1.31914882
O        4.58260000       1.41863000       0.00282000      -0.89385722       0.36315789      -0.12370532
O        1.18579000       4.40249000       8.46636000       0.73759588       0.88491503       0.28300709
O        1.31467000       1.46138000       8.37105000      -0.49190971      -0.29151096       0.88820484
O        4.55310000       4.42541000       0.13369000      -1.19230123      -0.21914479       0.41129378
Zn       4.52399000       1.57837000       2.30975000      -0.53879729      -0.72403500       0.38422555
Zn       1.29815000       4.52066000       6.10354000       0.07217061      -0.75607433       0.92501858
Zn       1.62675000       1.40659000       1.98513000      -0.04074638      -0.07216661       0.44904417
Zn       4.33228000       4.53897000       6.55978000      -0.87545147      -0.45490895      -0.16230760
Zn       0.16565000       1.34303000       5.56363000      -0.12368153       2.51987571      -2.05222002
Zn       0.14181000       4.22603000       2.88914000      -0.66430685       1.22724235       1.16847843
Zn       2.67954000       4.46682000       1.19796000       1.01462371      -0.73923694      -0.52734535
Zn       2.85119000       1.52337000       7.30667000       0.89588779      -0.49640289      -0.37584929
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.01033178 magmom=8.0001439 free_energy=-158.01778682 stress="-0.02491335636895595 -0.009157187128766273 0.004135114146586354 -0.009157187128766273 -0.03532294821013032 -0.0034589038986431327 0.004135114146586354 -0.0034589038986431327 -0.05442368504070485" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81842000       5.85687000       0.12055000      -0.24901178      -1.52869640       0.42576403
Cr       0.01925000       2.78017000       8.39245000      -0.93524132       2.43997581       1.24904799
Cr       3.06036000       3.05685000       4.23479000       0.05509633      -0.42153674      -0.88117450
Cr       2.86224000       0.09002000       4.22847000       1.26304276      -0.42782535       0.88994287
O        0.11033000       0.03039000       1.96787000      -0.37241895       0.43904906       0.15734421
O        5.81112000       5.68260000       6.72869000      -0.10363430       1.42060198      -1.41368179
O        0.04864000       2.70678000       1.80589000       0.44323147       1.03250568       0.59969884
O        5.73498000       2.90883000       6.61756000       0.60428635       0.54916866      -0.90621674
O        2.95554000       3.24951000       6.02709000      -0.72834745      -1.23075055       2.67526371
O        2.94337000       2.99858000       2.38786000      -0.13109640      -1.46749536      -0.54602240
O        2.77209000       0.01794000       6.15810000       0.58934748      -1.21846880      -0.56934477
O        3.02619000       0.21647000       2.39351000       0.13006500      -0.60243984      -1.11725813
O        1.61455000       4.41258000       4.13766000       0.10586086       0.68500209       0.29380530
O        4.24476000       1.47077000       4.33127000       1.15233644       0.22800160       0.13406098
O        4.42505000       4.33797000       4.11910000      -1.51287463       0.86491041       1.12651719
O        1.72708000       1.57128000       4.39908000      -0.73632487       0.11509221      -0.88193576
O        4.54305000       1.34751000       8.35665000       0.05521590       0.62241349       0.86440811
O        1.28186000       4.43940000       0.10060000      -0.65797335      -0.80990216      -0.84985346
O        1.22580000       1.32283000       0.01303000       2.23121209       1.12130601      -1.35142539
O        4.53209000       4.50975000       0.24841000      -0.54008121      -1.51440034      -1.04260060
Zn       4.54014000       1.53974000       2.27706000      -0.82186032      -0.61204427       0.31092692
Zn       1.30450000       4.55187000       6.16014000       0.86934248      -1.53769721       0.11970684
Zn       1.56443000       1.41681000       2.00065000       0.35989234       0.94150545       0.68811828
Zn       4.30843000       4.56228000       6.48473000      -0.67366392      -0.47216971       0.16224838
Zn       0.19012000       1.33591000       5.49282000      -1.37162174       0.25391343      -0.15930705
Zn       0.03668000       4.32192000       2.95956000       0.33343741      -0.51294004      -0.11633086
Zn       2.80845000       4.51135000       1.23972000       0.68399846       0.27281678      -0.28672608
Zn       2.90815000       1.46254000       7.28373000      -0.04221511       1.37010410       0.42502386
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.25267758 magmom=7.9999991 free_energy=-158.26500148 stress="-0.020193447014502836 0.0013440520552127134 0.004801783748509932 0.0013440520552127134 -0.03408474725634943 0.002581962354396627 0.004801783748509932 0.002581962354396627 -0.03446606244474292" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87624000       5.67244000       0.06573000       0.58106649       2.14237143      -0.66510155
Cr       0.00174000       2.74220000       8.39211000      -0.45902472       0.68430616       0.53009308
Cr       3.00256000       2.99240000       4.16180000      -0.78616417       2.06953954       1.12378264
Cr       2.91031000       0.21376000       4.27956000       0.79255502      -3.78387052       0.00595188
O        0.01337000       0.09568000       1.88270000       0.32568351      -0.24769349       1.03203463
O        5.85439000       5.80456000       6.62826000      -0.86936537      -0.81283881      -0.12186595
O        5.87604000       2.90398000       1.83806000       0.66256768      -1.13176176       0.67535781
O        5.85517000       2.79411000       6.61104000      -0.22509785       1.94306882      -0.35962883
O        2.76507000       3.19955000       6.28117000       1.60375680      -1.04409838      -0.45261583
O        3.05900000       2.86981000       2.25173000      -0.80382679       0.34874775       0.82388977
O        2.84506000       5.87061000       6.11543000       0.22568927       0.48787658       0.75005098
O        3.03676000       0.25491000       2.35518000      -1.04542611      -1.17030771      -0.13989469
O        1.51268000       4.37310000       4.30583000       0.14639722       0.83065746      -1.87779659
O        4.34616000       1.52109000       4.28823000       0.41349217       0.19624722       0.36266147
O        4.16253000       4.46018000       4.25313000       0.79159822       0.43528577      -0.37296981
O        1.78619000       1.61097000       4.50263000      -1.19099407       0.41495229      -1.46954201
O        4.52729000       1.45026000       8.41052000       0.90201803      -0.87323434       0.79377825
O        1.24375000       4.33127000       0.09338000       0.61543163      -0.09640308       0.02164303
O        1.38706000       1.37199000       8.41581000      -0.88808679      -0.37041254       0.79240756
O        4.54589000       4.38160000       0.14832000      -0.14446550      -0.53859102      -1.22866255
Zn       4.52243000       1.46879000       2.24298000       0.46270964       0.80395069      -0.79767790
Zn       1.34385000       4.49902000       6.25126000      -0.33463183      -0.77048337       0.49732881
Zn       1.51386000       1.47753000       2.05638000      -0.00477152       0.71125728      -0.86525443
Zn       4.24695000       4.55562000       6.40274000       0.76218644      -1.02366620       0.51462563
Zn       0.14580000       1.35018000       5.39875000      -1.08979155       0.23462797      -0.08924992
Zn       5.81091000       4.40621000       3.04182000       0.31723409      -0.06029404       0.74588461
Zn       2.97833000       4.56650000       1.27112000      -0.52738446      -0.46951467      -0.41232019
Zn       2.97115000       1.46895000       7.27121000      -0.23335548       1.09028098       0.18309008
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.6800979 magmom=8.0001284 free_energy=-157.69339467 stress="-0.02966576712139726 0.008237726551901511 -0.000919228074408312 0.008237726551901511 -0.0464030564014082 0.009950320253730669 -0.000919228074408312 0.009950320253730669 -0.024409741056184063" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06723000       5.59412000       8.48770000       0.12136763       2.76764979       0.21886106
Cr       5.86799000       2.73058000       8.40735000       0.69400333       0.87052023       0.59661637
Cr       2.90569000       3.03955000       4.15139000      -0.41558387       0.71553530       1.70641908
Cr       3.00085000       0.17631000       4.32696000      -2.85132617       0.32821787      -1.19494740
O        5.86684000       0.06184000       1.90340000       0.24719940      -0.66310159      -0.29400018
O        5.75393000       5.79273000       6.52154000       0.44066862      -0.40233081       0.79137273
O        0.04404000       2.92291000       1.94287000      -0.33158650      -0.04401754      -0.12191290
O        0.04297000       3.01511000       6.63922000      -0.70215517      -1.05135103      -1.42433529
O        2.85212000       3.03756000       6.38537000       0.26572123       2.48152883      -2.55406621
O        3.03149000       2.80273000       2.32523000       0.23034451       1.22977068      -1.02061249
O        2.91244000       5.89693000       6.13903000      -1.05768914       0.39988649       1.38324429
O        2.86091000       0.10572000       2.35796000       0.41306425       1.43298235       0.41192822
O        1.53249000       4.48608000       4.15862000       0.17173772       0.16810770       0.91891800
O        4.38950000       1.58927000       4.30596000      -1.43695603      -0.00660772      -0.75830165
O        4.00759000       4.60829000       4.31014000       3.38139293      -1.85019335      -1.27520603
O        1.67097000       1.63815000       4.29735000       0.00058667      -1.06742156      -0.25329463
O        4.68166000       1.42264000       0.11700000      -1.62792997      -1.58332181      -1.31710826
O        1.26699000       4.22818000       0.07723000       0.98768520       0.75481747       0.33076503
O        1.33867000       1.43030000       8.43532000       0.59679146      -1.53588740       0.27926519
O        4.60029000       4.20755000       8.33533000      -1.41200893       1.13183116       1.78256205
Zn       4.51248000       1.43469000       2.17034000      -0.69210077       0.44625103       0.36994266
Zn       1.38376000       4.39840000       6.36248000       0.52589305       0.41429885      -0.96161833
Zn       1.46517000       1.57740000       2.08311000       0.22739151      -0.64196331      -0.31511815
Zn       4.22275000       4.48908000       6.34723000       1.13324058      -1.13840954       0.85928242
Zn       0.05323000       1.37798000       5.31243000       0.64165148       0.60905395       1.04361949
Zn       5.72217000       4.48402000       3.15031000       0.57030967      -0.40289367       0.10205976
Zn       3.12694000       4.58352000       1.27348000      -0.04890589      -1.96744750      -1.26889347
Zn       3.02635000       1.52318000       7.28384000      -0.07280678      -1.39550489       1.96455863
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.08594628 magmom=8.0000436 free_energy=-158.09853519 stress="-0.025959964375982487 -0.0015760719993149958 0.014264123413927176 -0.0015760719993149958 -0.008769572316555426 0.00021954778607639512 0.014264123413927176 0.00021954778607639512 -0.02831913865859851" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14092000       5.65949000       8.44328000      -1.00308096       0.26646224       0.90770329
Cr       0.02009000       2.76370000       8.44375000      -0.53100548       0.52647035       0.76171895
Cr       2.78716000       3.12350000       4.20453000       0.89164415      -0.78217966      -1.98512090
Cr       2.97198000       0.14537000       4.30401000      -1.08233394      -0.03265367       0.04555686
O        0.00689000       5.80340000       1.82042000      -0.35518038       0.78905605       0.23567198
O        5.75578000       5.70353000       6.58194000       0.31251647       0.72620001      -0.78105361
O        5.87148000       2.90467000       1.97250000      -0.54113096      -0.07590601      -0.34066815
O        5.84277000       2.99394000       6.53887000       0.31952609      -0.89847978      -0.48937086
O        2.96361000       3.14622000       6.01800000      -1.10117286      -2.25423564       1.91794922
O        3.01471000       2.99742000       2.37248000      -0.19110132      -0.75309198      -0.30561579
O        2.77453000       0.06428000       6.25399000       0.13193507      -1.19548281      -1.62343988
O        2.78403000       0.15435000       2.45848000       1.09573312      -0.41639789      -1.55022789
O        1.67480000       4.57347000       4.16277000      -1.30542838      -0.05342840       0.50224629
O        4.12625000       1.60968000       4.23376000       1.22929852      -0.45820522       0.60813632
O        4.24715000       4.48896000       4.18480000      -2.86924888       0.73055724       2.58242967
O        1.56607000       1.54214000       4.08713000      -0.62035755       0.40104654       1.70754015
O        4.61223000       1.21982000       0.04772000      -0.48525049       0.81665787      -0.29669714
O        1.42383000       4.28789000       0.09850000      -0.33831613       0.06325460      -0.76459362
O        1.26741000       1.30865000       0.00450000       1.65955940       0.53120727      -0.40585359
O        4.50175000       4.21587000       8.38876000       1.34657953       0.12495928      -0.15910569
Zn       4.47522000       1.42641000       2.11094000      -0.38012992       0.23325902      -0.02208239
Zn       1.44132000       4.32710000       6.43440000      -0.25486463       0.81394778       0.05014689
Zn       1.43013000       1.64224000       2.09028000       0.51953264      -0.79818479      -0.33916390
Zn       4.26996000       4.38733000       6.33475000       1.72518808       1.45053223       0.65700308
Zn       5.86849000       1.43429000       5.28387000      -0.00456511       0.01526610       0.54840533
Zn       5.68352000       4.53246000       3.24006000       3.54505481      -0.73404841      -2.37446309
Zn       3.25283000       4.51428000       1.22390000      -1.31754190       0.63890509       0.48057506
Zn       3.07849000       1.54038000       7.37797000      -0.39585900       0.32451257       0.43237343
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.20566803 magmom=8.0001491 free_energy=-158.22109951 stress="-0.01247079692126787 0.0019293160753129372 0.0053600402842677655 0.0019293160753129372 -0.010859702921711739 -0.003434913896853687 0.0053600402842677655 -0.003434913896853687 -0.04782562865119047" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.15900000       5.75916000       8.45374000      -0.33094617       0.23900237      -0.75916101
Cr       0.02902000       2.83443000       0.01095000       0.80746248      -1.11354634      -1.90195926
Cr       2.71347000       3.14042000       4.14889000       0.94094239      -1.68764817       2.12650182
Cr       2.85612000       0.12531000       4.28510000       0.08208245       0.52872062      -0.19869804
O        5.84439000       5.75834000       1.73467000      -0.09930876       0.78400969       1.79688495
O        5.87452000       5.74388000       6.58194000      -0.25179420      -0.09811797      -0.59121209
O        5.71999000       2.88089000       1.87952000       0.61521376      -0.09064492       1.55706348
O        5.79750000       2.81889000       6.51680000       0.51632856       1.88149201       1.28054943
O        2.86392000       2.86811000       6.00464000      -0.01238486       0.90025789       1.23123219
O        2.95520000       3.06864000       2.40703000      -0.29197745      -1.04206301      -1.47397663
O        2.69491000       5.85793000       6.06010000       0.96385518       0.49597744       1.46401830
O        2.94284000       0.16231000       2.30410000      -0.56193230      -0.22983265      -0.04935155
O        1.57350000       4.59290000       4.25517000      -1.28120295      -0.66261328      -0.80937632
O        4.06580000       1.52819000       4.24538000       0.77020924       0.12361171      -0.21525784
O        4.11724000       4.48866000       4.39293000       1.04611050       0.38536332      -1.42066820
O        1.43552000       1.52451000       4.16863000       0.66557902       0.36384191      -1.17231716
O        4.58404000       1.22125000       8.42221000       1.27238709       0.79972791       1.37729803
O        1.46914000       4.34197000       8.48222000       0.13233319      -0.61629527       0.42191239
O        1.38258000       1.28304000       8.45436000       0.18655204       1.13437311       0.56164605
O        4.70406000       4.26518000       8.43465000      -1.21922706       0.78767900      -0.68168224
Zn       4.41059000       1.42772000       2.06420000      -0.10189885      -0.10307335       0.05827750
Zn       1.48937000       4.30364000       6.49459000      -0.28606803      -0.27914837      -0.44042179
Zn       1.42592000       1.66043000       2.08725000       0.32245989      -0.93383721      -0.04651379
Zn       4.39329000       4.34807000       6.35120000      -0.08855111      -0.10645091       0.26908720
Zn       5.80114000       1.47682000       5.28292000      -0.56839566      -1.28596488       0.08583302
Zn       5.78834000       4.53840000       3.23309000      -0.49933076      -0.63568408      -0.35191553
Zn       3.29881000       4.47582000       1.20034000      -1.01110666       1.00210594      -0.43717304
Zn       3.09264000       1.56766000       7.47355000      -1.71739098      -0.54124253      -1.68061986
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.48809323 magmom=7.9991341 free_energy=-157.50319192 stress="-0.027233009309681224 -0.006487834583936029 -0.0043102842597664255 -0.006487834583936029 -0.03328660829126986 0.00046478769589595553 -0.0043102842597664255 0.00046478769589595553 -0.03905623306296594" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16430000       5.88152000       8.44242000       0.68503168      -0.79518206       0.52014586
Cr       0.08424000       2.86724000       0.00071000       1.62539513       1.45511931       1.75249789
Cr       2.70749000       3.05142000       4.16195000       1.70685880      -0.13669825       1.50521047
Cr       2.72007000       0.13205000       4.26773000       0.61178581      -1.10926385      -0.31713125
O        5.80906000       5.89206000       1.85696000       0.68367964       0.49306142      -0.30938576
O        0.10418000       5.81558000       6.53907000      -0.10704959       0.24435035      -0.00022772
O        5.69221000       2.86628000       1.91291000       0.31115654       0.55360524       0.24585063
O        5.86662000       2.91963000       6.74212000      -0.00499329      -1.06691076      -3.20177410
O        2.72702000       2.79199000       6.22822000       0.83889623       1.97443557      -1.82023046
O        2.82655000       2.93307000       2.27094000       0.89398322       0.60337955      -0.30028352
O        2.81303000       5.84118000       6.02441000       0.06047392       0.57029318       1.78050805
O        3.00281000       0.10399000       2.15712000      -1.30407441       0.40311633       1.64220558
O        1.35711000       4.47040000       4.29513000       2.17153218       0.10602501       1.32489859
O        4.13580000       1.43627000       4.21596000      -0.48684231       1.02020315      -0.36626020
O        4.01148000       4.53758000       4.39521000       1.06481770      -0.78561502      -1.03547004
O        1.46020000       1.57116000       4.11629000      -0.66495295      -0.87974194       0.31812183
O        4.79570000       1.43302000       0.02103000      -2.55214428      -0.78235634      -0.97636595
O        1.44613000       4.29436000       8.48274000       0.25907040       0.76791420       1.05780936
O        1.44794000       1.48265000       0.02059000      -0.56066328      -0.60642824       0.55649746
O        4.79803000       4.40885000       8.33341000      -2.23353692       0.17660406       1.30711914
Zn       4.33284000       1.42954000       2.02788000       0.47697680       0.61032969       0.96099602
Zn       1.52756000       4.27178000       6.52610000       0.26099598       0.84232634      -1.10802633
Zn       1.43673000       1.62362000       2.07690000      -0.76099666      -1.16832732      -0.25464596
Zn       4.53126000       4.31248000       6.37582000      -1.41592913       0.61410880      -1.44913465
Zn       5.70043000       1.46313000       5.29976000       0.47374333      -0.26254368       0.59102181
Zn       0.00044000       4.50833000       3.16725000      -2.56929005      -0.48890162      -1.46300814
Zn       3.27581000       4.48516000       1.16636000      -0.38781315      -0.95726567      -0.93480303
Zn       3.04147000       1.55028000       7.50542000       0.92388866      -1.39563745      -0.02613559
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.6637297 magmom=8.0002903 free_energy=-157.67870734 stress="-0.02127726804737557 0.008846648450607576 0.003924603179429942 0.008846648450607576 -0.027473874196229937 -0.0014861725162429735 0.003924603179429942 -0.0014861725162429735 -0.02059845688143997" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.17772000       0.06687000       8.45223000      -1.94875661      -0.40153476       0.65060348
Cr       0.21003000       2.97047000       0.05001000      -3.20233704       1.57018598      -0.08058407
Cr       2.80520000       2.93518000       4.27923000       0.72498184       0.70867429      -1.90863048
Cr       2.65077000       0.07678000       4.26117000       2.15194070      -1.88384881       0.67842963
O        0.02930000       0.22051000       1.92578000      -1.00571339      -1.22254855       0.43364679
O        0.19575000       0.00645000       6.56320000      -0.01653708      -1.16677154      -0.35816291
O        5.77651000       2.96342000       1.94662000       0.00607106      -1.11525283      -1.15900829
O        0.07813000       2.89592000       6.57364000      -0.09309140       0.70271471       0.69950081
O        2.85464000       3.03005000       6.06208000       1.75805114      -1.56079876       2.23089085
O        2.84464000       2.89592000       2.18916000       0.04815674      -0.15832324       0.90585905
O        2.99033000       0.05146000       6.22143000      -0.15257770      -1.09712577      -0.91146436
O        2.75793000       0.06603000       2.36240000       0.54776350      -0.52653871      -0.41079518
O        1.55669000       4.32458000       4.45557000      -2.22408292       1.79883380      -1.63125002
O        4.05329000       1.49432000       4.13378000       1.04577519      -0.48718264       0.60863491
O        4.03553000       4.38557000       4.11705000       0.84519630       0.40022681       0.40563057
O        1.46173000       1.53559000       4.12906000      -0.72957071       0.33904301       1.02188360
O        4.68422000       1.56829000       8.45448000       0.29806999      -0.05847075       0.42476119
O        1.38574000       4.38709000       0.21932000       0.34612077       0.65232191      -1.23526790
O        1.40450000       1.58897000       0.12834000       1.67358703      -0.88925944      -1.56808418
O        4.56171000       4.64709000       8.42280000       2.18615686      -0.77376276      -1.36858371
Zn       4.27001000       1.45572000       2.03087000       0.43938497       0.21680994       0.24174148
Zn       1.56744000       4.29807000       6.51455000      -0.63590819       1.88100634      -0.02398009
Zn       1.41322000       1.51408000       2.06138000       0.28136506       0.83061709       1.29323240
Zn       4.61301000       4.30797000       6.34056000      -1.09256159       1.08082668      -0.33202801
Zn       5.60138000       1.42836000       5.35500000       0.22760025      -0.04918134      -0.59250265
Zn       5.86377000       4.45066000       3.02275000      -0.02514181       1.08177483       1.27047117
Zn       3.21392000       4.46771000       1.09317000      -1.55152550      -0.16451860       1.59065179
Zn       3.01785000       1.45766000       7.52056000       0.09758253       0.29208309      -0.87559585
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.80268717 magmom=7.9999305 free_energy=-157.8103658 stress="-0.011122343597238443 7.400169772843063e-05 -0.003100253502338461 7.400169772843063e-05 -0.015795619603638646 0.0005914919477022492 -0.003100253502338461 0.0005914919477022492 -0.030123461903907467" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08802000       0.13423000       8.48162000      -0.36138931       1.62604031       0.33545882
Cr       0.18573000       3.12040000       0.08965000      -1.11035095      -0.65856796      -3.84129708
Cr       2.92855000       2.87684000       4.30261000      -1.36320101       1.47320260      -0.20204120
Cr       2.69720000       5.86089000       4.30496000       1.01087564      -0.12395042       0.59226307
O        5.79572000       0.19160000       1.94066000      -0.71560166      -0.14824343      -0.27562834
O        0.24296000       5.86570000       6.66042000      -0.63768097       0.42960197      -1.10623477
O        5.85796000       2.91414000       1.79798000      -0.14590657      -0.18352864       2.45516282
O        0.15805000       2.99691000       6.50045000      -0.00601101       0.50447680       1.13722614
O        3.28672000       2.97102000       6.15309000      -1.86433996      -0.20948426       0.23290340
O        2.88551000       2.87768000       2.31245000      -0.59091538      -0.23399927      -0.47214210
O        3.12930000       5.85851000       6.16426000       0.03468568      -0.81872305      -0.01638003
O        2.63219000       5.85821000       2.54410000       1.07693884       0.50420862      -2.81542575
O        1.54502000       4.44076000       4.30610000      -0.74999374      -0.90719826       0.45027210
O        4.09306000       1.46178000       4.16729000       0.71042745      -1.35238307      -0.28936868
O        4.16462000       4.30870000       3.97214000      -0.17460301       0.44399719       1.37699725
O        1.42056000       1.45774000       4.36138000       1.11191429       0.47416945      -0.32532410
O        4.65119000       1.61169000       8.45648000       0.41262873       0.15418183       0.34415955
O        1.32919000       4.63638000       0.22813000       1.54173253      -1.29245472      -0.77182665
O        1.46163000       1.56191000       8.46741000      -1.21699800       0.31362702       1.13871025
O        4.67793000       4.72306000       8.38044000      -1.16258393      -1.94354903       1.12215056
Zn       4.23637000       1.49212000       2.04361000       0.53794237      -0.37738896      -0.00104265
Zn       1.58434000       4.41052000       6.50280000       0.99120982      -0.42678994      -0.65333021
Zn       1.40338000       1.45068000       2.10211000       0.36145571       0.58719219       0.75412553
Zn       4.62780000       4.35935000       6.28003000      -0.15084877       0.85514569      -0.24009899
Zn       5.53190000       1.39369000       5.39467000       1.29597844       0.27753622       0.54507117
Zn       5.83390000       4.44036000       2.93490000       0.25140382       0.46257397       1.12987741
Zn       3.10055000       4.43777000       1.09061000       0.04419071       0.16408024       0.75207246
Zn       3.00730000       1.38257000       7.47818000       0.86904024       0.40622690      -1.35630998
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.02542499 magmom=8.0001833 free_energy=-158.03783538 stress="-0.012384231146808656 0.011348258920992988 -0.010769745330189755 0.011348258920992988 -0.025523115896911232 0.0011411270182479 -0.010769745330189755 0.0011411270182479 -0.02685181872677592" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87295000       0.23883000       0.01852000       2.02395607      -1.82063860      -0.30719957
Cr       0.08748000       3.19987000       8.46431000       0.25320740      -1.26960082       1.63498653
Cr       2.97798000       2.88936000       4.29514000      -1.07080940      -1.12334779       0.57769480
Cr       2.77139000       5.76812000       4.32432000       0.59228064       0.88940926      -2.80841713
O        5.57471000       0.10662000       1.88786000       1.29437492       0.29848723      -0.23075399
O        0.13043000       5.88829000       6.61436000      -0.43297289      -0.18793238       0.39540994
O        0.02462000       2.84300000       1.89871000      -0.06840605       0.25888217      -0.09918103
O        0.24254000       3.15942000       6.66640000      -0.26196037      -1.15464232      -1.61452173
O        3.33039000       2.87594000       6.26845000      -0.79286292       0.65556620      -0.97646053
O        2.80830000       2.81851000       2.38706000       0.47620020       0.45431373      -0.67797002
O        3.18399000       5.62290000       6.08085000      -0.87505530       1.87114945       2.22355196
O        2.75801000       5.83626000       2.37055000      -0.05347733       1.35991329       0.49097161
O        1.48614000       4.42516000       4.21503000       0.50831421      -0.60764087       0.81006788
O        4.18144000       1.27614000       4.15686000      -0.08676540       0.65460791       0.02612774
O        4.22660000       4.34143000       4.14084000       0.12361224      -0.05462016       0.10658767
O        1.63398000       1.38013000       4.53696000      -0.57185350       0.48665814      -0.58884989
O        4.72737000       1.64539000       0.00638000      -2.45497506       0.66404223      -0.81257059
O        1.41566000       4.69558000       0.06570000      -0.44538655      -0.57734138      -0.27631528
O        1.33383000       1.59914000       8.46895000       0.56986989      -0.28136978       0.16652278
O        4.66751000       4.47739000       0.00141000      -0.78601358       0.89989031       0.31615421
Zn       4.23530000       1.50905000       2.05681000       0.15605528       0.09324022       0.34124446
Zn       1.64007000       4.49130000       6.46553000       0.34571181      -0.44300947       0.12023932
Zn       1.41094000       1.43400000       2.17429000      -0.47338109      -0.37106940       0.25371782
Zn       4.63849000       4.43616000       6.21760000       0.76965171      -1.01348775       0.03709924
Zn       5.54409000       1.38080000       5.45325000       1.29279858       1.06936171      -0.23644394
Zn       5.81869000       4.45690000       2.91945000       0.14078403      -0.33671149       0.99420073
Zn       3.00426000       4.41136000       1.13350000       0.04715998      -0.56316674       0.17420901
Zn       3.02298000       1.34709000       7.38412000      -0.22005752       0.14905709      -0.04010199
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.80990558 magmom=8.0000706 free_energy=-157.81867955 stress="-0.018654618474632532 -0.012164228935177334 -0.003062532879521094 -0.012164228935177334 -0.037436014438939444 -0.009415945042605381 -0.003062532879521094 -0.009415945042605381 -0.040915973101184826" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87253000       0.25311000       0.01949000       0.49632038      -0.80724892      -1.29871998
Cr       0.00095000       3.19831000       8.41918000      -0.26358445      -2.16138851       1.32679019
Cr       2.96864000       2.86133000       4.32249000      -0.33543654      -0.49106627      -0.47461038
Cr       2.86812000       5.74042000       4.18554000       0.54573425       0.90942275       0.72745361
O        5.65115000       0.10371000       1.79930000       0.56010548      -0.12091506       1.87967102
O        5.82295000       5.90606000       6.67071000       0.66842589      -0.14400365       0.03626886
O        0.03549000       2.84371000       1.96857000      -0.21851055      -0.18490151      -0.61435736
O        0.24616000       3.08762000       6.59067000      -0.41795610      -0.25045181      -0.80496854
O        3.13973000       2.90851000       6.11082000       0.21484398       0.50031418       1.05883129
O        2.82138000       2.86075000       2.40924000       0.17156518       0.08889251       0.01567049
O        3.07633000       5.73961000       6.31829000       0.80130537      -1.07822923      -1.96248208
O        2.87715000       0.11185000       2.28877000      -0.80350897      -1.25894671       0.10231920
O        1.56023000       4.26970000       4.29435000       0.02823651       0.65211898      -0.28837623
O        4.21492000       1.27789000       4.16532000       1.28216711       0.83411662       0.41890034
O        4.23547000       4.34608000       4.31350000       0.53129975       0.64001229      -1.89097352
O        1.86766000       1.33932000       4.56478000      -2.64004912      -0.51307431      -0.56863581
O        4.50937000       1.70884000       8.38898000       0.96409644      -0.54753396       1.06129919
O        1.36993000       4.59334000       8.39997000      -0.29221627       0.22251360       1.37399189
O        1.26135000       1.57744000       0.03708000       0.46305129       0.11061501      -0.33234348
O        4.52507000       4.33202000       0.17290000       0.71517815       1.47824173      -0.86949174
Zn       4.25140000       1.53061000       2.08442000       0.97040813       0.56801568      -0.64680956
Zn       1.70690000       4.53273000       6.42839000      -1.32271676      -1.28993871       0.19844046
Zn       1.39107000       1.40456000       2.25096000      -0.47021239       0.62492395      -0.35582548
Zn       4.68114000       4.46958000       6.16982000      -0.67046012      -0.72532194       0.91756819
Zn       5.62964000       1.43332000       5.50605000       0.56123504       1.07891225      -0.59604076
Zn       5.81440000       4.45757000       2.95545000       0.17608267      -0.16881747       0.77861795
Zn       2.91199000       4.36349000       1.19184000      -0.81944630       0.15956439      -0.18976407
Zn       3.02405000       1.32740000       7.28418000      -0.89595807       1.87417412       0.99757630
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.03543422 magmom=7.9999287 free_energy=-158.04931524 stress="-0.019147292808880313 -0.005322400869725637 -0.008738204850979188 -0.005322400869725637 -0.044627218573629064 -0.0120271735773914 -0.008738204850979188 -0.0120271735773914 -0.04126640394801597" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02368000       0.20797000       8.47815000      -0.59722394      -1.61511149       2.31433505
Cr       5.76273000       3.07741000       8.47790000       0.30347040       0.39438292      -0.23466142
Cr       2.90727000       2.77004000       4.32491000       0.24502491       0.52786712      -0.10420660
Cr       3.02334000       5.76285000       4.06809000      -0.30440457       0.41405429       2.80275596
O        0.04060000       0.07588000       1.92549000      -1.25583538      -0.04806449      -0.28003594
O        5.77881000       5.89139000       6.75940000       0.91622115       0.39768289      -2.49841186
O        5.87678000       2.83555000       1.87639000       0.31718882       0.31787251       0.44762790
O        0.14469000       3.02960000       6.42219000       0.22804660       2.51543200       2.74639319
O        2.97992000       3.07482000       6.10368000       1.38714602      -1.27385322       1.14539770
O        2.91277000       2.93488000       2.47843000      -0.23566600      -1.16958510      -0.48537066
O        3.08703000       5.73322000       6.19583000       0.71334968       0.75987599      -0.61993185
O        2.86598000       0.11553000       2.25907000       0.32961507      -0.14114468      -1.00989026
O        1.68457000       4.25365000       4.31946000      -1.10129955       1.23724046      -1.07611233
O        4.39807000       1.45220000       4.25735000      -1.44414976      -0.70336257      -1.05642084
O        4.31525000       4.38098000       4.13219000      -0.31216487      -0.60390249       0.88786214
O        1.70154000       1.32583000       4.39468000      -0.34327807       0.25333050      -0.14975108
O        4.48297000       1.64607000       8.44070000      -0.05759998      -0.85079348       0.40873808
O        1.19337000       4.47877000       8.48554000       1.42978371       0.48592246      -0.05982086
O        1.23703000       1.54284000       0.01333000       0.92822084       0.56229251      -0.73824210
O        4.53445000       4.41617000       0.18426000      -0.09738308       0.39448579      -0.42952395
Zn       4.32082000       1.58635000       2.09271000       0.44056305      -0.64707136      -0.18096873
Zn       1.71262000       4.50717000       6.39567000      -2.10711518      -0.57135275       0.87325454
Zn       1.34059000       1.40442000       2.32707000       0.43333178       1.06354712      -0.14650359
Zn       4.69829000       4.45448000       6.15528000      -1.31803174      -0.60066310      -0.28336639
Zn       5.76721000       1.54427000       5.51764000       0.47229192      -2.05248462      -1.27136068
Zn       5.82291000       4.43992000       3.04625000       1.35554947      -0.48787200      -0.20923429
Zn       2.76521000       4.31647000       1.24630000      -0.09959247       0.97317521      -1.25186444
Zn       2.97277000       1.40868000       7.22253000      -0.22605884       0.46809958       0.45931333
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.98918461 magmom=8.0002005 free_energy=-157.00902633 stress="-0.02617892680836702 0.015417681733282224 -0.00496245059800588 0.015417681733282224 -0.0347299976529529 0.007440005237405097 -0.00496245059800588 0.007440005237405097 -0.05330480502664941" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02767000       0.07867000       0.04144000       0.19628648      -1.14451420      -0.33340769
Cr       5.66335000       2.96637000       0.04470000       2.07464236       1.84893075      -1.00840238
Cr       2.85941000       2.72006000       4.31427000       0.37901730       3.34773277       0.48016656
Cr       3.16013000       5.80691000       4.06589000      -2.21067612       0.47089610      -0.90958715
O        0.10822000       0.04206000       1.96334000      -1.03296000       0.46986166      -0.64502692
O        0.06692000       0.05752000       6.55500000       0.19928134      -1.15209505       0.79208140
O        0.00014000       2.90879000       1.84683000       0.27922725      -0.03908122       1.18167733
O        0.07219000       3.26235000       6.68292000       0.52275938      -2.68585680      -1.06937803
O        3.04977000       3.03787000       6.25833000       0.08139958       1.56136812      -1.53732048
O        2.91666000       2.79989000       2.45526000      -0.79021018       0.09186282      -1.93053253
O        3.20293000       5.75610000       5.84996000      -1.00412104       0.93310902       3.03240885
O        2.93630000       0.03738000       2.23362000       0.31268538       0.48853967       0.48470217
O        1.72151000       4.44620000       4.14462000      -0.46643523      -0.84012233       0.64623783
O        4.31675000       1.53489000       4.21274000       0.69885855      -1.18253614       0.07234096
O        4.26555000       4.38335000       4.05436000       0.99969054      -1.40358675       0.64126027
O        1.48917000       1.34478000       4.22879000       1.22953169       0.12136578       1.69899103
O        4.53905000       1.42430000       0.07858000      -1.20643131       0.66494990      -1.01212277
O        1.15991000       4.42974000       0.10496000       0.84963369       0.00780429      -1.17823891
O        1.32327000       1.54681000       8.35653000      -1.00384404      -0.53660503       0.69968710
O        4.59118000       4.55307000       0.07355000      -1.02215327      -0.37989893       0.07846254
Zn       4.41900000       1.61332000       2.09207000      -0.52475617      -1.34271215       0.31218179
Zn       1.62379000       4.45419000       6.39760000       0.13960550       0.87394870       0.00738752
Zn       1.30558000       1.46162000       2.38379000       0.83336277       0.25909226      -1.91577087
Zn       4.64146000       4.41682000       6.14114000      -1.30597847       1.18311184      -0.01222002
Zn       0.06093000       1.59777000       5.48425000      -0.62072812       0.42658287      -0.05427087
Zn       0.01869000       4.39924000       3.12924000       0.95139278       0.29455043      -0.30227610
Zn       2.60897000       4.30745000       1.25163000       1.18773417       0.08626290       0.25838042
Zn       2.89324000       1.53685000       7.20150000       0.25318516      -2.42296127       1.52258897
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.53935056 magmom=7.9997579 free_energy=-157.55336489 stress="-0.02906986442402593 -0.00151565980209315 -0.005317667939596988 -0.00151565980209315 -0.028898740431551804 0.0030508235712235904 -0.005317667939596988 0.0030508235712235904 -0.04552303287485345" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01849000       5.83993000       0.05943000      -1.25758141       1.93850705      -1.93213534
Cr       5.68728000       2.94913000       0.05928000       1.17203988      -0.29156950      -0.38527745
Cr       2.84850000       2.83051000       4.29581000       2.35564526       1.89148134      -1.98690359
Cr       3.16463000       5.83861000       4.07126000      -1.30836118      -0.33673280       2.31325590
O        5.85466000       0.07830000       1.88545000       0.73758909      -0.18371423       1.44313739
O        0.24937000       5.85030000       6.51454000      -1.66084656      -0.01940001       0.09708980
O        0.02959000       2.96578000       1.96755000      -0.64788975      -0.73580068      -1.00177630
O        0.06570000       3.04025000       6.71904000      -0.47428522       0.47451915      -1.50026644
O        3.11368000       3.13990000       6.08829000      -1.48085384      -0.79755170       1.71627777
O        2.79981000       2.69950000       2.22655000       0.87886116       0.71767412       0.55105021
O        3.12235000       0.06724000       5.98541000      -0.23015256      -1.26820808       0.27711188
O        3.06722000       0.04575000       2.32161000      -0.88266427      -0.55444170      -1.49075109
O        1.75157000       4.46248000       4.10882000      -0.11818766      -0.40587151       0.89469746
O        4.26025000       1.47191000       4.17711000       1.21126925       0.33295459       0.28063512
O        4.25085000       4.24179000       4.12358000       1.27746874       1.06615052      -0.37246865
O        1.62810000       1.46216000       4.33846000      -0.33558420      -1.29492071      -0.94534647
O        4.47122000       1.33944000       8.47826000       0.10894203       1.28433754       0.05717278
O        1.21763000       4.42496000       8.48310000       0.70080969      -0.88241682      -0.04282524
O        1.22271000       1.47178000       8.37032000      -0.35288505      -0.07884701       0.85740109
O        4.55946000       4.51537000       8.47886000      -0.45529055      -0.73964724       0.11515951
Zn       4.47868000       1.57418000       2.10188000      -1.15123041      -0.23311044      -0.25743322
Zn       1.54066000       4.45080000       6.40248000       1.19757256       0.21912183      -0.30190619
Zn       1.31511000       1.52165000       2.34026000       0.20558167      -1.20739438      -0.79182350
Zn       4.53955000       4.44118000       6.14017000       0.93013552       1.28005426       0.93008126
Zn       0.18023000       1.64796000       5.46989000      -1.55357505      -1.37730855       0.45261622
Zn       0.13241000       4.38192000       3.17615000      -1.05478205       1.12494030      -0.00041840
Zn       2.53813000       4.31184000       1.26836000       1.65215824       0.55172164       0.41941121
Zn       2.83462000       1.54696000       7.24298000       0.53609668      -0.47452697       0.60423430
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.19053755 magmom=7.9999969 free_energy=-158.21386186 stress="-0.023159102010534095 0.0001774183172502326 -0.0028918327042411433 0.0001774183172502326 -0.033084457007949875 0.002393270317529277 -0.0028918327042411433 0.002393270317529277 -0.01944338340453707" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81644000       5.77490000       8.46869000      -1.23919021       0.49477481       0.19720889
Cr       5.77191000       2.91515000       0.02892000      -0.59679986      -0.07210896      -1.08758190
Cr       2.96898000       3.01196000       4.16867000       2.36762373      -3.16256541       0.12450166
Cr       3.09964000       5.85937000       4.18605000       0.49365960       1.56604337       0.40318043
O        5.85448000       0.05568000       1.98650000       0.38145715      -0.25223603      -0.21743922
O        0.07560000       5.73173000       6.53737000      -0.10079245       1.26147073      -0.58495946
O        5.83006000       2.93442000       1.90965000       0.43672020       0.49233433       0.41604924
O        5.82591000       2.97138000       6.60582000       0.11569888       1.48952842       0.20540880
O        2.90311000       3.13392000       6.08542000       0.57461147      -0.64874411       0.78546010
O        2.85887000       2.74490000       2.15555000       0.48433903      -0.42343889       1.23711964
O        2.97315000       0.02609000       6.16350000       0.25878412      -1.07858407      -0.60667163
O        3.03849000       5.89033000       2.30899000      -0.55210853       0.52533024       0.06835618
O        1.77806000       4.40881000       4.25144000      -1.48679387       1.29745204      -0.34163837
O        4.37913000       1.43547000       4.20987000       0.28598685       0.17322793       0.08938418
O        4.38484000       4.30748000       4.12872000      -0.40453621       0.82513234       0.46633421
O        1.85250000       1.46419000       4.31521000      -1.86912452      -0.15714842      -0.50817536
O        4.51081000       1.51223000       8.35069000      -0.69363029      -0.86141059       0.78882924
O        1.31014000       4.33702000       8.36382000      -0.42521429      -0.01134076       1.21022971
O        1.03008000       1.38273000       0.06522000       2.75627535       0.53351125      -0.87377981
O        4.51126000       4.31617000       8.43852000       0.10922979       0.70107628       0.51069544
Zn       4.47623000       1.51641000       2.10299000      -1.10386627      -0.64143343       0.10917016
Zn       1.52162000       4.45999000       6.38542000       0.25208701      -0.06382742      -0.22509899
Zn       1.34215000       1.52017000       2.23287000       0.57117708      -1.09209537      -0.10530588
Zn       4.47166000       4.53283000       6.19519000      -0.44293122      -0.78502660       0.65608780
Zn       0.22213000       1.60397000       5.45936000      -0.51005487      -1.92417293      -1.16802372
Zn       0.19798000       4.42091000       3.20864000      -0.79392055       0.33118188      -0.81389685
Zn       2.56166000       4.34734000       1.30416000       0.94957183       0.90420198      -1.10495585
Zn       2.79714000       1.52349000       7.32919000       0.18174106       0.57886739       0.36951136
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.97876678 magmom=7.999733 free_energy=-157.99117511 stress="-0.017981860199417037 0.0019508868431991541 -0.006492690134752964 0.0019508868431991541 -0.023879368787004585 0.003611961992748609 -0.006492690134752964 0.003611961992748609 -0.031928892236897634" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68234000       5.74256000       8.40066000       1.24339045       1.27606578       2.25978926
Cr       5.82507000       2.89067000       8.42565000      -0.45830304      -0.97991738       0.93740670
Cr       3.19859000       3.06321000       4.07425000      -1.23132339      -1.11811359       4.31291168
Cr       3.05223000       0.04686000       4.32139000       0.51910051       0.36368870      -1.53737033
O        0.05302000       5.89362000       1.96221000      -1.03921585       0.88904879      -1.29691385
O        5.73886000       0.00976000       6.55037000       1.33524618      -0.29472479      -0.02401511
O        5.81484000       2.96926000       1.83440000       0.66068297      -0.52687691       0.83864437
O        5.74624000       3.18704000       6.60419000       0.74302761      -1.03469404      -1.36013103
O        2.78527000       2.94008000       6.15900000       1.01662417       0.48647992      -1.13145676
O        3.02265000       2.79415000       2.34320000      -0.61845132       0.37948431      -1.91017506
O        2.88974000       5.73866000       6.16524000       0.37623490       2.14126645       1.03184743
O        2.90950000       0.01212000       2.39399000       0.40917968       0.57001115      -0.19338166
O        1.70819000       4.46708000       4.31436000       0.87756137      -0.37292101      -0.58406018
O        4.45599000       1.45236000       4.27714000      -0.57418542       0.32431171      -0.32522656
O        4.38881000       4.52453000       4.19647000       0.07220914      -0.90015859       0.15831095
O        1.83505000       1.44148000       4.19341000      -1.62395595       1.43551440       0.34928069
O        4.52585000       1.52496000       8.38833000      -0.65020955      -1.14933607       0.46680879
O        1.27538000       4.27911000       8.46980000      -0.18228164       0.84190002      -0.43734002
O        1.18787000       1.35641000       0.06192000       0.40356009      -0.04298421      -0.68402435
O        4.50726000       4.26597000       0.01423000      -1.03960836       1.53174441       0.23586705
Zn       4.42397000       1.42430000       2.10298000       0.72867762      -0.76853941      -0.20894119
Zn       1.51511000       4.45447000       6.36197000      -1.39824748      -1.00181577       0.48283516
Zn       1.39394000       1.45817000       2.11671000       0.13307562      -0.11516692       0.28053491
Zn       4.38506000       4.58552000       6.28958000      -0.18107483      -2.00567020       0.30488430
Zn       0.23033000       1.45835000       5.39727000       0.01368066       1.17039167      -0.43912749
Zn       0.21444000       4.47709000       3.19250000      -0.72217917      -0.61791453      -0.65659481
Zn       2.64390000       4.42114000       1.29248000       0.75976797      -0.18708701      -0.68286296
Zn       2.76983000       1.52330000       7.42927000       0.42701707      -0.29398686      -0.18749994
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.01711614 magmom=8.0007251 free_energy=-158.03261518 stress="-0.021478547410595197 0.004464679928002106 0.009037294148487926 0.004464679928002106 -0.02101312429162117 0.0003030644522559245 0.009037294148487926 0.0003030644522559245 -0.030061183520423022" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62862000       5.77370000       8.44779000       1.94457090       0.14393369      -0.54475104
Cr       5.84144000       2.85451000       8.38053000      -0.73149276       0.10523734       1.35684761
Cr       3.32114000       3.03041000       4.20128000      -3.54530078       1.13627022      -0.20532081
Cr       2.99866000       0.16517000       4.36715000      -0.43841925      -0.92831284      -0.46902462
O        5.85199000       0.04182000       1.70311000       0.45045257      -0.52671324       3.16179155
O        5.79987000       0.10289000       6.67125000       0.18059742      -1.23146993      -1.15593980
O        0.03107000       2.89718000       1.85729000      -0.11419247      -0.39999333       0.53627217
O        5.83008000       3.13040000       6.46177000      -0.38171810      -0.39292606       0.02966283
O        2.92750000       2.86768000       6.01041000       0.21238562       1.10435085       1.00336390
O        3.06681000       2.92731000       2.35301000       0.12069971      -0.48682757       0.25863427
O        2.87055000       0.02599000       6.25632000       0.00013555      -0.85455409      -0.44984756
O        2.89966000       0.13592000       2.45505000       0.04883315      -0.75079068      -0.90049088
O        1.81927000       4.47165000       4.25699000      -0.71297232       0.43451647       0.06666503
O        4.38476000       1.54048000       4.28905000       0.99168189      -1.20847351      -0.27187837
O        4.32801000       4.59171000       4.27512000       1.73673805      -0.05563381      -0.24521830
O        1.65778000       1.54997000       4.15598000       0.68895119       0.01279606      -0.34835922
O        4.47318000       1.31963000       0.03872000      -1.00583221       1.81074425      -0.48334132
O        1.17036000       4.38638000       0.01283000       1.01745604       0.04265567      -0.62220856
O        1.27269000       1.38397000       8.45138000      -1.39464539       0.32312407       0.97076537
O        4.41670000       4.46039000       0.12245000      -0.56381851      -1.19774228      -1.01083483
Zn       4.40227000       1.30935000       2.09449000       0.24201069       1.60664256      -0.01986665
Zn       1.45331000       4.41011000       6.36006000       0.11350051       0.01497653      -0.11663139
Zn       1.44961000       1.39879000       2.02460000       0.03018236       1.20812035       0.40659451
Zn       4.28934000       4.53331000       6.39107000       0.47738159      -0.66979007       0.20648721
Zn       0.22808000       1.38774000       5.32369000      -0.68439539       1.19110347       0.52570580
Zn       0.19631000       4.49979000       3.13203000      -0.14188603      -0.67312225      -0.41551501
Zn       2.75434000       4.48681000       1.24830000      -0.17545256      -0.03514208      -0.30122051
Zn       2.78901000       1.51761000       7.48523000       1.63454855       0.27702018      -0.96234137
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.94924782 magmom=7.9999356 free_energy=-157.96392896 stress="-0.013964817623432895 0.011381141094728424 -0.0009472495043912204 0.011381141094728424 -0.02444923511019691 -0.002437957419482026 -0.0009472495043912204 -0.002437957419482026 -0.030698998207476527" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67824000       5.83203000       8.48433000       0.51540999       0.25195752       0.12746497
Cr       5.82683000       2.84272000       8.42722000      -2.10654709       2.87612107       0.22579643
Cr       3.24661000       3.03056000       4.29765000      -0.80958176       1.44585295      -2.53501870
Cr       2.89971000       0.23183000       4.35887000       1.53774928      -2.28796962      -0.33033692
O        5.85917000       5.87968000       1.88141000       0.31138946       0.79893597      -0.81169208
O        5.87947000       5.82314000       6.67066000      -0.46903014       0.38287212      -1.38598122
O        0.07335000       2.76621000       1.89026000      -0.65842099       0.75594675       0.36961564
O        5.85809000       2.94253000       6.46155000      -0.03429648       0.35771393       0.80151866
O        3.10872000       3.02498000       6.10404000      -1.95448161      -1.13802026       1.38904033
O        3.09853000       3.00582000       2.43933000      -0.19598250      -0.36423374      -0.50831792
O        2.85418000       0.09165000       6.23866000      -0.14771769      -0.68832052      -0.55263674
O        2.91957000       0.11250000       2.35697000      -0.46145952       0.27332786       0.37898971
O        1.84770000       4.54435000       4.22502000      -0.73140287       0.03904242       0.30182362
O        4.39603000       1.52099000       4.24223000      -0.30474012      -0.64633963      -0.08815570
O        4.46261000       4.57408000       4.29639000      -0.44775793      -0.16552024       0.34286108
O        1.68132000       1.61763000       4.10670000       0.14941443       0.09749321       0.76999369
O        4.37075000       1.40854000       0.07231000       1.16436895       0.23341940       0.11580178
O        1.17826000       4.46468000       8.43477000       0.81641054      -0.88551215       0.50387974
O        1.08935000       1.50129000       8.46681000       2.77823476      -2.27429843      -0.60110187
O        4.33814000       4.47944000       0.00372000       1.07061320      -0.77376450      -0.17344637
Zn       4.39876000       1.27958000       2.09466000       0.61913716       1.85262552       0.47425058
Zn       1.39293000       4.36330000       6.34632000       0.22022837       0.14808160      -0.25078851
Zn       1.51000000       1.40212000       1.96378000       0.07731896       0.75300000       0.85299421
Zn       4.22400000       4.44694000       6.50361000       1.62305163       1.41696040      -0.43706391
Zn       0.19140000       1.38803000       5.27568000      -0.71300759       0.05158353       0.92812998
Zn       0.16910000       4.47592000       3.04541000      -0.06956170      -1.81783434       0.95585778
Zn       2.85320000       4.54438000       1.20022000      -0.75962271      -1.08574374      -0.11700680
Zn       2.88039000       1.52747000       7.48702000      -1.01971603       0.39262292      -0.74647148
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96104731 magmom=7.99999 free_energy=-157.97665926 stress="-0.01581883339262867 -0.012355227240874242 -0.00479743778570558 -0.012355227240874242 -0.03212921279820987 0.0067323992061587325 -0.00479743778570558 0.0067323992061587325 -0.04135251436693539" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80739000       5.89290000       0.00707000       1.10616800      -0.16042997      -0.59044266
Cr       5.74161000       2.96351000       0.01581000       2.74501275      -0.66460263      -0.18192476
Cr       3.10874000       3.13272000       4.24098000       0.61494536      -0.30626060       1.34364865
Cr       2.86235000       0.17835000       4.31831000       2.17021816      -0.90996669      -1.13629142
O        0.06802000       0.06030000       1.98514000      -0.49455843      -0.19504795      -0.46173509
O        5.83496000       5.67773000       6.43005000      -0.46499567       0.55863588       0.73758630
O        0.00065000       2.78972000       1.89343000       0.68847724       0.29660050       0.20238864
O        5.85950000       2.77875000       6.73443000      -0.02589743       0.68299423      -1.60341515
O        2.88311000       3.03193000       6.42989000      -0.18089681       1.80268370      -2.83539180
O        3.10453000       3.01065000       2.49860000      -0.44960948       0.06102521      -2.58234031
O        2.82637000       5.90170000       6.04322000       0.51686068       0.62820292       2.56115379
O        2.87770000       0.10254000       2.33439000       0.69831411       0.00124008       0.18038838
O        1.72362000       4.58627000       4.28487000      -0.92635685      -1.31511143      -0.64971612
O        4.33149000       1.44973000       4.19832000       0.01617944       0.70802971       0.57154498
O        4.44315000       4.42353000       4.35191000      -0.82852108      -0.06807971      -0.15214872
O        1.80621000       1.67199000       4.19482000      -2.00436498       0.21161004       0.72963153
O        4.50329000       1.63196000       0.08738000      -1.23789498      -2.35603050       0.09685764
O        1.27955000       4.36118000       8.47070000      -0.10114547       0.40978718       0.42622359
O        1.24508000       1.38210000       8.38955000       0.31926956       0.48867861       1.01869026
O        4.50595000       4.34816000       8.42894000      -0.81967191       1.19330652       2.38497664
Zn       4.42627000       1.35219000       2.12894000       0.30670653       0.34939828       0.55733094
Zn       1.33626000       4.31431000       6.30972000       0.12427351      -0.14436778       0.31618690
Zn       1.58089000       1.45906000       1.93739000      -0.72480146       0.64003135       0.09529593
Zn       4.23588000       4.41617000       6.59002000       0.26218918       0.51161489      -2.45206162
Zn       0.10098000       1.39557000       5.28006000      -0.22622206      -0.21047881       0.36815988
Zn       0.13427000       4.33722000       2.99491000      -0.03522794       0.43558193       1.00999130
Zn       2.92919000       4.55224000       1.13579000      -0.59902816      -0.97689371      -0.22949682
Zn       2.94141000       1.55221000       7.44841000      -0.44942179      -1.67215126       0.27490912
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.38911241 magmom=7.9998815 free_energy=-157.40094678 stress="-0.0392931012678025 -0.014505982959853211 0.002496002705371645 -0.014505982959853211 -0.028070968528765092 -0.002671534794873472 0.002496002705371645 -0.002671534794873472 -0.03641983475009399" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13186000       0.03507000       8.49279000      -1.83291049      -0.85345262      -0.33081132
Cr       5.78520000       3.06352000       0.07484000       0.65266610      -1.43708032      -0.57775394
Cr       2.95946000       3.20468000       4.21038000      -1.73973372      -4.03333500      -0.42929947
Cr       2.91561000       0.08775000       4.25520000      -0.79429340       0.40103394       1.37128473
O        0.07486000       0.16274000       1.84348000       0.16094813      -1.35224286       1.65718344
O        5.71738000       5.66266000       6.40628000       1.20961188       0.19040548       1.38668610
O        0.03301000       2.82826000       1.86109000       0.44085128      -1.53305959       0.71073698
O        5.82299000       2.75155000       6.81395000      -0.49019578       0.74826438      -1.60396117
O        2.66621000       3.15929000       6.28106000       3.32793982      -1.20619876       0.06179060
O        3.01332000       3.01270000       2.24891000      -0.19546314      -0.84623793       1.26602943
O        2.88359000       5.89340000       6.13738000      -0.02416763      -0.30291968       0.49899404
O        2.93767000       0.08738000       2.37929000      -0.04743247       0.15554617      -0.87617329
O        1.52331000       4.44182000       4.22147000       0.74008768       0.75290404       0.08755510
O        4.19482000       1.50504000       4.26377000       0.92226631       0.85340602      -0.06799331
O        4.30992000       4.28664000       4.36929000       1.37686270       1.66950401      -0.57747018
O        1.70167000       1.66931000       4.41494000      -0.12636834      -0.42760207      -1.13493619
O        4.58301000       1.47100000       0.10849000      -0.50020765       0.05484788      -0.65843076
O        1.29384000       4.34774000       0.11714000       0.17553858       0.64378993      -0.83631299
O        1.44015000       1.24126000       8.45252000       0.29081850       1.64999202      -0.08970725
O        4.64520000       4.46347000       0.28469000       0.19341184       0.58382882      -1.81943885
Zn       4.46808000       1.45110000       2.19318000      -0.43868491      -0.02441997       0.05357993
Zn       1.26855000       4.27504000       6.28317000      -1.47677027       1.92792292       0.29099104
Zn       1.62722000       1.55269000       1.92940000       0.23080279      -0.00964473       1.02727481
Zn       4.27121000       4.42150000       6.56489000      -0.99673927      -0.31582224      -0.35547388
Zn       5.87534000       1.39187000       5.31253000      -0.13838926      -0.05485551       0.27041738
Zn       0.09551000       4.20197000       3.01168000      -0.58554874       2.39650680       0.78788953
Zn       2.97083000       4.51203000       1.06828000      -1.12705375       0.37153320       0.72812651
Zn       2.97849000       1.52163000       7.38934000       0.79215320      -0.00261435      -0.84077703
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.88653204 magmom=7.9997344 free_energy=-157.89983959 stress="-0.025628967541354353 -0.0007335646487046781 -0.006412156791346934 -0.0007335646487046781 -0.02495676132137953 -0.007324068918282396 -0.006412156791346934 -0.007324068918282396 -0.02107403672707493" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.21750000       0.05934000       0.00243000      -1.76042482       1.09019093       1.59873616
Cr       5.87143000       3.05774000       0.07002000      -0.47829859      -1.66880027      -0.76274144
Cr       2.77403000       3.07444000       4.17502000       2.57177248      -1.26722737       1.04676281
Cr       2.93327000       0.05773000       4.27016000       0.03710404      -0.19939939       0.59190797
O        0.12540000       0.01252000       1.93765000       0.27997504       0.47165853       0.36952024
O        5.81654000       5.73874000       6.66601000      -0.16497833       0.64340228      -1.12827272
O        0.11766000       2.69158000       1.88771000      -0.81816159       1.13731584       0.97949358
O        5.72135000       2.90430000       6.67842000       0.24131817       0.25286711      -0.27892859
O        2.97271000       3.11903000       6.10400000      -1.68361463      -0.73045122       0.73178602
O        2.92637000       2.92479000       2.26631000       1.24760656       1.19640056       0.46359233
O        2.93199000       5.83920000       6.19388000      -0.48352229      -0.36873266      -0.56561567
O        3.00525000       0.06997000       2.40622000      -0.15282270       0.45470902      -0.57230660
O        1.53898000       4.44640000       4.18368000       0.01985373       0.76690852       0.81785520
O        4.14702000       1.61544000       4.31693000       0.66137885      -0.61969725      -0.60566680
O        4.30264000       4.44270000       4.24498000      -0.91095237       0.19959461      -0.16824917
O        1.62636000       1.50712000       4.39559000      -0.62860108       0.09147694      -0.53975089
O        4.60812000       1.29775000       0.02763000       0.32359242       1.78709951       0.34179056
O        1.27876000       4.43483000       0.10647000       1.96330355      -0.85743448      -0.69054688
O        1.55908000       1.34494000       0.01330000      -1.02848756       0.68522645      -0.67441871
O        4.77032000       4.60721000       0.29056000      -1.39108368      -1.71843603      -0.85073042
Zn       4.48662000       1.52487000       2.25136000       0.04576677      -1.32658999      -0.44723235
Zn       1.16969000       4.31474000       6.26702000       1.82124487      -0.20481273      -0.49910027
Zn       1.66868000       1.61465000       1.96752000      -0.48614106      -2.72681087       0.57190918
Zn       4.26621000       4.41780000       6.51504000       0.76653258       0.53109386      -0.26571255
Zn       5.77654000       1.37899000       5.36368000       0.06140901       0.11145961       0.35590963
Zn       0.02533000       4.20690000       3.05650000      -0.99168546       1.49150897      -0.22447769
Zn       2.96280000       4.48810000       1.04987000       0.27418341       0.47467370       0.73920687
Zn       3.04744000       1.49152000       7.29702000       0.66373269       0.30280583      -0.33471984
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.45400148 magmom=7.9998127 free_energy=-158.46687502 stress="-0.012728688388810123 0.01210274195008401 -0.0032874391697028066 0.01210274195008401 -0.028246725549772797 -0.003792768407122172 -0.0032874391697028066 -0.003792768407122172 -0.03446677580554545" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.17850000       0.10722000       0.12600000      -0.08361111      -2.13123439      -0.22902584
Cr       0.05145000       2.96516000       0.01104000       0.62812267       0.32493812       0.02001585
Cr       2.73013000       2.89328000       4.21458000       0.85965389       1.39217843       0.86654173
Cr       2.95184000       0.02369000       4.30574000      -0.77530260       0.01661032      -1.29368669
O        0.23456000       5.89049000       1.99412000      -0.41541051       0.78356379      -0.78563877
O        0.06265000       0.04931000       6.75420000      -0.43311080      -0.76896437      -0.97971997
O        0.07013000       2.77274000       1.99275000       0.51586179       0.10467183      -0.42837012
O        5.68371000       3.07799000       6.56387000       0.43327470      -1.23045019      -0.43646119
O        2.97603000       2.94762000       6.03808000      -0.78076309       0.96868393       0.33282176
O        3.04411000       3.02197000       2.41426000      -0.31487530      -0.31951261      -0.89191497
O        2.88548000       5.75180000       6.11265000       0.07621363       0.73759077       1.80183939
O        3.02959000       0.13172000       2.37467000       0.08637272       0.20819859      -1.08933741
O        1.62656000       4.54177000       4.29843000      -1.68135743      -1.50452235      -0.69628693
O        4.17000000       1.55844000       4.27703000       0.51450775      -0.42271189       0.09130183
O        4.13630000       4.60979000       4.10310000       1.41716534      -1.68176201       0.75847683
O        1.54540000       1.38119000       4.25220000      -0.13528646       0.92131081       0.26295327
O        4.74328000       1.44398000       0.00126000      -1.19234424       0.49290214       0.20590620
O        1.43504000       4.41212000       8.43688000      -0.61745073       0.21282960      -0.08951174
O        1.46969000       1.58879000       8.43358000       0.29613601      -0.31939734       0.28920913
O        4.70411000       4.38848000       0.05901000      -0.92629302       1.03652631       0.52579995
Zn       4.50249000       1.52702000       2.28389000       0.25457799      -0.78265286      -0.49195860
Zn       1.16531000       4.35467000       6.22953000       1.57069570       0.71487303       0.16972231
Zn       1.68790000       1.54770000       2.03426000      -0.60709655      -0.30392860      -0.20205782
Zn       4.28231000       4.43316000       6.45785000       0.00314733       0.23466375       0.35405280
Zn       5.69144000       1.37350000       5.43598000       0.68482328       0.81287387      -0.05820063
Zn       5.78796000       4.30058000       3.08997000       0.40666480       0.91963009       0.40541598
Zn       2.96971000       4.49090000       1.07998000       0.53483084       0.24540289       0.53844321
Zn       3.13884000       1.47682000       7.19221000      -0.31914658      -0.66231166       1.04967043
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.75436767 magmom=8.0006038 free_energy=-157.77588462 stress="-0.004212643039710495 0.004075943741295667 -0.001224574016702566 0.004075943741295667 -0.029040512360470963 -0.006896895084190209 -0.001224574016702566 -0.006896895084190209 -0.041822349752265224" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.12238000       0.07315000       0.19900000      -0.47826666      -1.26443000      -5.20616038
Cr       0.13079000       2.91705000       8.44270000      -0.90069469       2.60982608       0.06307150
Cr       2.74889000       2.78121000       4.28541000       0.01054120       2.10102015      -1.46798996
Cr       2.92257000       5.88812000       4.26187000      -1.42939172      -0.74174394      -0.61476911
O        0.23793000       0.08104000       1.93200000      -0.65969247      -0.30796266       2.20209574
O        0.09146000       0.06771000       6.71393000      -0.73888758      -1.06532946       0.38547407
O        0.09421000       2.91246000       1.95950000       0.22924150      -0.59609878      -0.63311522
O        5.73897000       3.02322000       6.45116000      -0.02670167       0.69622859       0.98681364
O        2.77133000       2.93674000       6.03569000       0.65613048       0.68148518       1.48658186
O        3.09884000       3.06431000       2.48031000      -0.42619674      -0.97356570      -0.78983686
O        2.86310000       5.79897000       6.21911000       0.09971531      -0.71980815      -0.74202947
O        3.07076000       0.18980000       2.21571000       0.16679361      -0.68066651       0.40497984
O        1.51634000       4.39918000       4.25625000       0.02594487       0.04599171      -0.56130832
O        4.21522000       1.40357000       4.25995000      -0.23719919       0.53660395       0.19265740
O        4.15624000       4.51856000       4.17248000       0.15479944      -0.92260910       1.38265982
O        1.48776000       1.45425000       4.18066000       0.15923834      -0.41064916       0.44813596
O        4.67552000       1.60946000       0.04623000      -0.69258118      -1.66294477       0.09567210
O        1.44361000       4.42181000       8.29833000      -0.70664313       0.40639950       1.48370675
O        1.39693000       1.67436000       8.39016000       1.03199863      -1.59447152       0.42269587
O        4.54202000       4.31121000       8.41036000       1.14479014       0.91993685       0.99776001
Zn       4.53659000       1.49056000       2.27906000       0.57390906       1.05562037      -0.74132716
Zn       1.24508000       4.42517000       6.20904000       0.61878540       0.35478820       0.47510702
Zn       1.67096000       1.46197000       2.09374000      -0.65439344       1.67757544      -0.25446556
Zn       4.30707000       4.46480000       6.41494000       0.14440716      -0.07433528       0.02115794
Zn       5.64617000       1.41506000       5.50054000       0.91616583       0.15142437      -0.89157609
Zn       5.69215000       4.44065000       3.13508000       1.35465688      -0.32728446      -0.27567710
Zn       3.00108000       4.50743000       1.13581000      -0.19379379      -0.55531241      -0.52034573
Zn       3.21862000       1.43825000       7.14630000      -0.14267560       0.66031151       1.65003142
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.95443766 magmom=8.0009052 free_energy=-157.97175356 stress="-0.00834425062533031 -0.0060205396363751515 -0.0034138094321142652 -0.0060205396363751515 -0.02499156581751065 -0.0032653882924516086 -0.0034138094321142652 -0.0032653882924516086 -0.0406544736918433" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03417000       5.87777000       0.00311000       0.10197190       2.51578504       2.63851108
Cr       0.16126000       3.00895000       8.39830000      -0.79709199      -1.63501663       1.47345076
Cr       2.77556000       2.78188000       4.28945000       0.31885967       1.17769457       0.89036737
Cr       2.81830000       5.78587000       4.17769000       0.27696616      -0.42690872      -0.16797436
O        0.07578000       0.12408000       2.04231000       0.32077596      -0.02526955      -1.25377434
O        5.81420000       5.77545000       6.72928000       0.12620564       1.37928099      -2.93908256
O        0.17923000       2.96216000       1.73000000      -0.67410042      -0.21058622       1.48124600
O        5.82570000       3.03937000       6.57852000      -0.26189216       0.10750669      -0.40654185
O        2.68886000       3.05238000       6.15426000       0.99384102      -1.02733549       0.26353264
O        3.03135000       2.88840000       2.48104000       0.86945341       0.32858002      -1.59885118
O        2.85455000       5.78707000       6.11120000      -0.24636705       0.60729171       0.60987882
O        3.12534000       0.11326000       2.21942000      -0.78145323       0.11304465       1.10932148
O        1.49031000       4.23045000       4.06314000       0.07113102       1.29416751       0.91788277
O        4.13608000       1.30706000       4.30485000       0.76050315       0.67166473       0.24710234
O        4.17355000       4.29438000       4.50635000       0.32391549       0.04698760      -2.89795272
O        1.50562000       1.47451000       4.22984000      -0.78927117      -1.25138343       0.44028058
O        4.54277000       1.46957000       0.08920000       1.55591395       0.15822106      -0.29924801
O        1.26571000       4.50246000       8.47432000       2.25673736      -0.54394287       0.35303281
O        1.43092000       1.41888000       8.44206000      -0.52719090       0.29495909      -0.03670213
O        4.62011000       4.47361000       8.47661000      -0.84333030      -0.80502864       0.28938242
Zn       4.60890000       1.49738000       2.22170000      -0.71702892       0.92785264      -0.13030070
Zn       1.37459000       4.53152000       6.21707000      -0.10889365      -0.63087298      -0.13040185
Zn       1.61166000       1.44971000       2.13167000      -0.31363182       0.23818206      -1.19952653
Zn       4.34373000       4.49598000       6.37661000      -0.47719389      -0.85262822       1.13864986
Zn       5.64942000       1.47519000       5.53395000       0.65439408      -0.39636698      -0.84969370
Zn       5.64445000       4.58506000       3.17166000       0.06340324      -1.46278080       0.26981508
Zn       3.02988000       4.49303000       1.17285000      -0.27745229      -1.08244822      -0.55277780
Zn       3.29040000       1.41850000       7.19441000      -1.87917425       0.48935040       0.34037373
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.79128369 magmom=8.000067 free_energy=-156.81093857 stress="-0.02808748983462885 -0.010912539686960336 0.006741042660207567 -0.010912539686960336 -0.03667097269255073 0.018842894196599676 0.006741042660207567 0.018842894196599676 -0.046743349077585046" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85059000       5.89116000       8.38780000       1.73934548      -0.47573710       0.95086638
Cr       0.16104000       3.02958000       8.46558000       0.12715791      -0.81091716       0.97081956
Cr       2.82369000       2.84417000       4.31465000       0.15227914      -3.27606578      -0.41776154
Cr       2.72656000       5.67040000       4.11036000       0.98796001       2.12292250       3.40179101
O        5.86781000       0.11579000       1.92031000       0.69149728      -0.21824857       0.22184186
O        5.69764000       5.81042000       6.37815000       1.41566559      -0.97861694       2.06767992
O        0.12771000       2.96364000       1.73820000      -0.24870397      -0.16997511       2.40432732
O        0.01254000       3.09654000       6.67017000      -0.14485833      -0.03505669      -1.45490256
O        2.81816000       2.98899000       6.26213000       0.02891418       0.92977775       0.14019120
O        3.05396000       2.73528000       2.29493000      -0.24765063       0.25497833      -0.13851293
O        2.83694000       5.87354000       5.97000000       1.14630132      -0.06326743       1.81153136
O        3.04482000       5.90366000       2.47944000       0.38037332       0.39956847      -3.70289584
O        1.57635000       4.28818000       4.02386000      -1.70568530      -0.09487116       0.51822259
O        4.07789000       1.33885000       4.38671000       0.59506231       0.36170107      -0.69534974
O        4.18340000       4.14047000       4.34718000       0.52459465       1.70888953      -0.49164730
O        1.46005000       1.27122000       4.35463000      -0.12529706       0.66982124      -1.35094228
O        4.67699000       1.34872000       0.03861000      -1.40357060       1.96320324      -0.69659631
O        1.35948000       4.48684000       0.22111000      -0.00113650      -0.24879144      -1.93301695
O        1.31815000       1.22843000       8.46422000       0.94463720       1.40218970      -0.57738256
O        4.62427000       4.49383000       0.13199000       0.24873458      -0.62325980      -1.05765912
Zn       4.65092000       1.56008000       2.14881000      -1.64942612       0.41994338       0.95185163
Zn       1.49619000       4.60953000       6.23483000      -1.51808816      -1.43274672       1.04882430
Zn       1.52992000       1.45748000       2.11659000       0.13534786       0.04800294       0.05540956
Zn       4.35239000       4.48008000       6.38415000      -1.02760751      -1.19009225      -0.23354885
Zn       5.69442000       1.51826000       5.52446000       0.43633524       1.21491253      -1.48962957
Zn       5.60542000       4.66704000       3.20614000       0.59608921      -0.99610370      -0.51867984
Zn       3.04149000       4.41920000       1.18767000      -0.51030997      -0.73166805       0.42864221
Zn       3.27483000       1.43059000       7.27487000      -1.56796113      -0.15049277      -0.21347350
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96606411 magmom=8.0004086 free_energy=-157.98273128 stress="-0.032598687056063176 0.00031474926263010914 -0.0005545820781958074 0.00031474926263010914 -0.028451491351333544 0.00968742385733357 -0.0005545820781958074 0.00968742385733357 0.005126068301944854" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01125000       5.90501000       8.36305000       0.42080017      -0.67389076       0.14862993
Cr       0.16084000       3.00889000       0.11028000      -0.49125415      -0.52321556      -0.84096964
Cr       2.89728000       2.76028000       4.32350000      -1.88550109       1.01644970      -0.89393767
Cr       2.70094000       5.70112000       4.18431000       1.59590898       0.02271766      -1.17019302
O        0.04722000       0.06951000       1.80827000      -0.41323075       0.73803656       0.95675213
O        5.85353000       5.74470000       6.36973000      -0.60706655       0.84127772       0.63454881
O        0.05272000       2.96660000       2.10900000       0.94756241       0.35075984      -1.21804894
O        0.08221000       3.13512000       6.55536000      -0.02097664       0.08736359       0.35192039
O        2.96801000       3.04559000       6.24038000      -0.89724257      -0.12479460      -0.76796739
O        2.99748000       2.65053000       2.16075000      -0.89488781       0.09486758       1.14225989
O        3.01111000       0.00330000       6.09313000      -0.06333072      -1.02794764      -0.15712674
O        2.97866000       5.82553000       2.36096000      -0.10568015       1.03267430       0.37157165
O        1.47501000       4.31423000       4.13040000       0.56788392      -0.24098974       0.62328702
O        4.09409000       1.49810000       4.31840000       1.69300471      -1.87581804      -0.19263977
O        4.08187000       4.20787000       4.05193000      -0.76379979       0.74096710       1.72254893
O        1.48667000       1.19014000       4.24265000      -0.60100343       1.78708037       0.01920065
O        4.71140000       1.52862000       8.37510000       0.11959400       0.04209949       0.75997702
O        1.42685000       4.39113000       0.06929000      -0.21144708       0.28628569      -0.56747501
O        1.32034000       1.39221000       8.37052000       0.79762690       1.00512035       0.02403476
O        4.63722000       4.31751000       0.05784000      -0.02074617       0.58142131      -0.39151440
Zn       4.60450000       1.63471000       2.11841000      -1.00584334      -1.68552541      -0.02669800
Zn       1.53839000       4.61287000       6.30955000      -0.65440889      -1.38856036       0.60958359
Zn       1.45485000       1.46569000       2.08890000       0.59834301      -0.50118992       0.05735061
Zn       4.31732000       4.40630000       6.40578000       1.52601153       0.05836289       0.04997457
Zn       5.76246000       1.60574000       5.44989000       0.46258702      -0.60417547      -0.15412089
Zn       5.61542000       4.69681000       3.19493000       1.36946942      -0.61547362      -0.95518037
Zn       3.02932000       4.30278000       1.21680000      -0.04102655       0.07181587      -0.40569363
Zn       3.16123000       1.43914000       7.34809000      -1.42134642       0.50428110       0.26992552
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.02603676 magmom=8.0001014 free_energy=-157.03876186 stress="-0.030055132495914152 0.008933389012288353 0.0007382162082788519 0.008933389012288353 -0.03180851871659018 0.0027669760390002566 0.0007382162082788519 0.0027669760390002566 -0.03733944253295149" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09332000       5.88703000       8.36268000      -0.31798973       0.91410745       1.57163331
Cr       0.13674000       2.97932000       0.19593000      -0.44267622       1.11234388      -1.58081115
Cr       2.89923000       2.71028000       4.28099000      -1.03496271       1.83244134      -1.26683827
Cr       2.75159000       5.77690000       4.21105000       0.23224452       0.83300472      -0.66960321
O        0.02741000       0.13578000       1.78128000      -0.50804154       0.04945988       0.71802862
O        0.03520000       5.82911000       6.60955000      -0.37580047       0.99301584      -2.86222508
O        0.11337000       3.03627000       2.14540000      -0.52767701      -0.39392163      -1.67952616
O        0.12411000       3.14679000       6.54405000      -0.85662807      -0.23798974      -0.05470279
O        2.93919000       3.02619000       6.04161000       0.13149253      -1.29272845       1.93279981
O        2.82590000       2.64695000       2.26431000       1.27191096       0.81466630       0.15583469
O        3.13758000       5.79610000       6.17657000      -1.16553425       0.69901558       0.01239943
O        2.90526000       5.89698000       2.30422000      -0.09231136      -0.34645975      -0.37336216
O        1.45916000       4.33385000       4.33076000      -0.70275493       0.56309597      -0.54458529
O        4.33219000       1.41780000       4.17583000      -0.67137384      -0.37885345       0.12640753
O        3.82630000       4.36367000       4.07788000       3.66432618      -1.33336594      -0.51281050
O        1.53996000       1.36545000       4.14291000       0.00760549      -0.07779182       1.15755346
O        4.77392000       1.64833000       8.34500000      -1.15445005      -1.30291322       0.53548542
O        1.37548000       4.37527000       8.32184000       1.14375206       0.47649793       2.53630500
O        1.37409000       1.64884000       8.30428000       0.09776130      -1.80787931       1.20899551
O        4.71589000       4.32327000       8.41996000      -1.51065637       1.03085074       1.51899810
Zn       4.50410000       1.63326000       2.10512000      -0.38043990      -0.99404620       0.19676720
Zn       1.54479000       4.54227000       6.40450000       0.12927924      -0.60791504      -1.35399919
Zn       1.40796000       1.45037000       2.06192000       0.29993129      -0.92757241      -0.12587959
Zn       4.35643000       4.32937000       6.42934000       1.37425209      -0.09968652       0.02583799
Zn       5.84557000       1.67826000       5.36808000       0.06109380      -0.77215995       0.29091514
Zn       5.69501000       4.69086000       3.13451000       0.24471260      -0.48926716       0.71639959
Zn       3.01064000       4.19572000       1.23587000      -0.03329845       1.55725892      -0.76119446
Zn       2.99136000       1.46545000       7.41479000       1.11623282       0.18679207      -0.91882294
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.01116922 magmom=7.9997861 free_energy=-158.01800447 stress="-0.00685322391267788 -0.004117529406156219 0.0014620017353832058 -0.004117529406156219 -0.014682097307258373 0.006563862874711598 0.0014620017353832058 0.006563862874711598 -0.044495611285604406" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13803000       0.00736000       8.39860000      -1.26163544       0.98389394      -0.06799370
Cr       0.08145000       3.00226000       0.15247000      -1.25540162       0.87567321      -4.00753574
Cr       2.87535000       2.77281000       4.20573000       1.35517872       2.49896485       2.35106303
Cr       2.83983000       5.84924000       4.18147000       1.02705490      -0.83406900       0.45481299
O        5.77882000       0.18672000       1.81616000       0.28970130      -0.57115987       0.42704981
O        0.01690000       0.21196000       6.58815000       0.23250902      -1.54724384       0.35695404
O        0.07566000       3.05102000       1.85229000      -0.07918526      -0.12610218       3.24845835
O        0.01576000       3.11289000       6.57645000       0.99315500       0.07761983       0.77994444
O        2.89173000       2.75130000       6.06764000       0.53689763       2.11819966      -0.28722497
O        2.85929000       2.79310000       2.39644000      -0.11394060      -0.73560881      -1.60229843
O        3.03858000       5.79970000       6.19876000      -0.02392412      -0.63356585      -0.33734146
O        2.82021000       0.01687000       2.28585000       0.11439173      -0.37014196       0.28021699
O        1.45218000       4.50468000       4.36787000       0.32011784      -0.56837473      -0.77204166
O        4.38977000       1.28900000       4.08205000      -1.25634522       0.86156064       0.76381032
O        4.10518000       4.33817000       4.08882000       0.06079860      -0.26961928       0.66678810
O        1.58474000       1.50904000       4.24886000      -0.09400737      -1.47501981      -0.90414766
O        4.68141000       1.51970000       8.47040000      -0.69392483       0.64184031       0.32400439
O        1.45577000       4.49577000       0.06431000      -0.88578593      -0.25698833      -0.65636188
O        1.33300000       1.59785000       0.00347000       0.85422872      -0.60677755       0.24916429
O        4.62909000       4.52562000       0.07641000      -0.04218951      -1.02462330      -0.53780084
Zn       4.38618000       1.57036000       2.09537000      -0.11229947      -0.80000668      -0.38978858
Zn       1.55726000       4.44147000       6.43911000       0.07098243      -0.05371439      -0.40556038
Zn       1.39041000       1.39175000       2.03913000       0.72301132       0.15508212       0.60530548
Zn       4.45817000       4.26545000       6.44206000      -1.66070416       1.69280967      -0.50876933
Zn       0.04217000       1.70506000       5.31275000      -1.07035448      -0.66082735       0.24483733
Zn       5.78220000       4.65568000       3.10772000       0.10185152      -0.34381453       0.38513769
Zn       2.99192000       4.18380000       1.21663000       0.58675668       2.24229548      -0.63375216
Zn       2.88644000       1.49242000       7.42474000       1.28306260      -1.27028226      -0.02693047
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.39054502 magmom=7.9997542 free_energy=-158.40826202 stress="-0.008799975250518899 -0.011357639640824299 0.0026638385397665643 -0.011357639640824299 -0.012172578270591625 0.0037823435764367383 0.0026638385397665643 0.0037823435764367383 -0.052640960100820366" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07471000       0.08403000       8.42985000      -1.31197863      -0.02019327       1.46440836
Cr       5.84674000       3.06090000       8.47410000       0.07384841      -0.81034143       5.11349122
Cr       2.92855000       2.94516000       4.23100000      -0.23429749      -0.41946057      -0.75836825
Cr       2.97984000       5.87460000       4.17752000      -0.60123648      -0.62470275       1.23689080
O        5.71418000       0.12950000       1.88884000       0.13988906       0.37847905       0.18956125
O        0.06313000       0.20951000       6.68395000      -0.30689946      -0.87196277      -1.28609634
O        5.86546000       3.02083000       1.89996000       0.06081919      -0.71781072       0.08743099
O        0.08003000       3.08238000       6.68763000       0.34017353      -0.15111305      -2.95415328
O        2.95985000       2.85140000       6.07515000       0.00875994       0.61289436       1.58243564
O        2.87771000       2.81879000       2.34521000      -0.11620583      -0.09734657      -0.26380095
O        2.93544000       5.71841000       6.14916000       0.73233596       0.28348300       0.51201445
O        2.79095000       5.87012000       2.35646000       0.67979138      -0.22978832      -0.54935706
O        1.58234000       4.57290000       4.24680000       0.40354127      -1.44172990       0.55198349
O        4.18191000       1.36174000       4.16924000       1.64853713       0.86680522       0.94566353
O        4.34896000       4.27661000       4.24589000      -0.75170586       0.76243033       0.44068099
O        1.65076000       1.41394000       4.21474000      -0.61789431       0.65821266      -0.16742273
O        4.49279000       1.50691000       0.11247000       0.32504000       0.55979823      -1.51495708
O        1.32138000       4.59133000       0.20001000       0.07941909      -0.73625582      -1.56455380
O        1.32870000       1.45567000       0.16479000       0.50826440       1.33178191      -1.84473218
O        4.61836000       4.57821000       0.11931000      -0.65529911      -0.82033002      -1.64129985
Zn       4.27073000       1.46834000       2.06869000       0.64796705       0.14093008       0.08273060
Zn       1.57269000       4.34804000       6.44359000       0.10080300       0.71142880      -0.19927651
Zn       1.40823000       1.34207000       2.06614000      -0.28273489       1.00490915       1.56044444
Zn       4.47574000       4.28602000       6.41910000      -1.20709646       1.47957098      -0.54063791
Zn       0.06600000       1.69163000       5.27432000      -0.48115762      -0.95512879       0.03703400
Zn       5.87899000       4.59974000       3.09684000       0.23499152      -0.84893874      -0.09091825
Zn       2.99959000       4.29079000       1.17099000       0.02106913       0.81088226      -0.11060943
Zn       2.86038000       1.45245000       7.41990000       0.56125609      -0.85650330      -0.31858617
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.39805814 magmom=7.9998783 free_energy=-158.41027712 stress="-0.02811452767143012 0.0023225095733465343 0.001736395696880712 0.0023225095733465343 -0.028534238358298235 -0.005635363899825046 0.001736395696880712 -0.005635363899825046 -0.02413607552873362" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82335000       0.16081000       0.00874000       0.48947835      -0.83374602      -1.23667314
Cr       5.74046000       3.07348000       0.04910000       1.76684357      -0.97562504      -0.30152416
Cr       2.98170000       3.08649000       4.24112000       0.66488820      -4.35701130      -0.05061085
Cr       3.08163000       5.86299000       4.25157000      -0.64871666       1.75830251       1.34229101
O        5.71856000       0.12363000       1.94236000       0.08749698      -0.14078346       0.18513933
O        0.05702000       0.01602000       6.68836000      -0.38511882       0.17541483      -1.23110067
O        5.77543000       2.87256000       1.89901000       0.06294110       0.47876770       0.21615960
O        0.20965000       3.00019000       6.52520000      -1.11776385       0.56747483       1.16486294
O        3.03599000       3.06906000       6.20829000      -0.38501349      -1.76072059      -0.03804186
O        2.86701000       2.83470000       2.30554000       0.44178994       0.31774848      -0.04486487
O        2.95947000       5.72862000       6.16304000      -0.45959414       0.85777209       0.70864412
O        2.92376000       5.78718000       2.38884000       0.01714156       1.07033274      -0.68574233
O        1.78382000       4.37223000       4.20177000      -2.04397654       1.31579793      -0.14316110
O        4.17201000       1.58341000       4.42588000       0.74497780      -0.71282594      -0.88511624
O        4.39480000       4.36744000       4.42844000       0.91185776       0.78051181      -2.22453583
O        1.69117000       1.39914000       4.16101000      -0.56740574       0.55901759       0.56774811
O        4.43823000       1.63147000       8.46920000       0.49549908      -0.74045898       0.30026153
O        1.11779000       4.54182000       0.03749000       2.03459471      -0.22575524       0.75483680
O        1.32018000       1.51728000       0.00950000      -0.93883664       0.25468578       0.98560656
O        4.55739000       4.46904000       8.38359000      -1.48630096       0.70013813       0.94008072
Zn       4.19359000       1.37941000       2.04555000       0.51629662       0.89501860       0.00848256
Zn       1.58902000       4.30123000       6.43773000      -0.75299632       1.48151192       0.69838927
Zn       1.41219000       1.34658000       2.16104000      -0.08008506       0.71821656      -0.17207433
Zn       4.43379000       4.38620000       6.37423000       1.58388879       0.43023841       0.62636483
Zn       0.05689000       1.62950000       5.24106000       0.25799046      -1.08941021       0.26426608
Zn       0.10201000       4.50042000       3.07827000      -0.36586332      -0.77824316       0.20235619
Zn       3.01025000       4.43229000       1.12547000      -0.79919508      -1.13869179      -0.79532041
Zn       2.86858000       1.36458000       7.39311000      -0.04481830       0.39232183      -1.15672388
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.12662174 magmom=8.0001228 free_energy=-158.14593407 stress="-0.02010322872138617 -7.615912528986518e-05 0.0052865295311641585 -7.615912528986518e-05 -0.0193353427255303 -0.008955757813289895 0.0052865295311641585 -0.008955757813289895 -0.022528089588510866" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74231000       0.18985000       8.48174000       0.78698275      -2.81257473      -0.87133630
Cr       5.74798000       3.03730000       0.12313000       0.76555981       0.97540901      -2.47097097
Cr       3.06459000       3.02119000       4.24512000      -1.13544722      -0.08052542      -0.02665746
Cr       3.12488000       0.02281000       4.38037000      -1.63129259      -0.04151031      -2.57348794
O        5.77308000       0.09406000       1.95809000       0.22677072       0.06619930      -0.39430297
O        5.86456000       5.80359000       6.55336000       0.69261310       1.00978071       0.05430604
O        5.70444000       2.82318000       1.90438000       0.12004076       0.24829678       1.31480579
O        0.07629000       3.01874000       6.54814000      -0.40749425       0.16287979       0.27101364
O        3.03088000       2.98483000       6.28677000      -0.07998487       1.03896948      -1.08595839
O        2.92179000       2.91757000       2.31600000      -0.04834783      -0.37632000      -0.05495656
O        2.92187000       5.85905000       6.17688000      -0.31263620      -1.94550994       0.31387244
O        3.02766000       5.88366000       2.40785000      -1.60971627      -0.21422236       0.04752949
O        1.69430000       4.37052000       4.19143000       1.33729639       0.29559576       1.11079506
O        4.21961000       1.58378000       4.46232000       0.91775748      -0.40462139      -0.92281129
O        4.47276000       4.58309000       4.20914000      -0.97693384      -0.95219653       0.90505590
O        1.71824000       1.46905000       4.24095000       0.04694302       0.18273800       0.12608683
O        4.53944000       1.60918000       8.35047000      -1.39945779      -0.43349608       0.54777504
O        1.16446000       4.44307000       0.03606000       0.27534930       0.57368316       0.60931035
O        1.14051000       1.58243000       0.00391000       1.84855953      -0.37619271       0.33613265
O        4.35785000       4.45705000       8.36029000       1.67443923       0.48309462       0.28276653
Zn       4.16190000       1.35250000       2.03054000       1.71651760       1.66161364      -0.23780758
Zn       1.56780000       4.32463000       6.45508000      -0.73264177       0.17031376       0.02257732
Zn       1.40619000       1.39312000       2.24267000      -0.04670406       0.26202206      -0.43852747
Zn       4.46270000       4.49117000       6.35455000       0.22061846      -1.34499161      -0.19438082
Zn       0.06449000       1.51886000       5.24232000       0.60599274      -0.09989549       1.31937840
Zn       0.18087000       4.37216000       3.06373000      -0.62959819       0.34189940      -0.35361393
Zn       2.97739000       4.50581000       1.05736000      -1.53041957      -0.80180289       0.95187454
Zn       2.87069000       1.32081000       7.31854000      -0.69476644       2.41136404       1.41153165
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.07221815 magmom=7.9999337 free_energy=-158.0797731 stress="-0.025886433899710043 -0.005374704834789211 -0.004888863636075847 -0.005374704834789211 -0.0326593482582916 -0.005378601259140281 -0.004888863636075847 -0.005378601259140281 -0.01924214883038693" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73521000       0.06948000       8.39154000       1.59116255       0.08108380       2.13974650
Cr       5.82107000       3.04427000       0.06039000      -0.57337418      -1.88695009       0.71958047
Cr       3.10871000       2.93490000       4.25466000      -0.13880950       2.89669798      -0.23340254
Cr       3.07926000       0.09488000       4.37604000      -1.01758085      -2.38489197      -1.53393398
O        0.00004000       0.05604000       1.82774000      -0.46324118       0.17128833       0.42777517
O        0.04366000       5.90959000       6.52905000       0.27314696      -0.93036774       0.70259069
O        5.66483000       2.81651000       2.00028000       0.63021457      -0.71993536      -0.89484821
O        5.70866000       3.06743000       6.71139000       1.48914539      -0.46951075      -1.67791286
O        2.99429000       3.01109000       6.10333000       0.35839769      -0.09018876       1.11221143
O        2.97168000       2.95109000       2.38639000      -0.83067294      -0.05703438      -0.62614931
O        2.83263000       5.71237000       6.17647000       1.13939221       1.43041317       1.27846012
O        2.80516000       0.09234000       2.49255000       0.19091005      -0.09199429      -1.28305257
O        1.77111000       4.49627000       4.36978000      -1.16287017      -0.88271152      -0.99681334
O        4.34451000       1.42055000       4.26178000       1.00716836       1.20909429       0.29463825
O        4.30933000       4.64594000       4.06945000       1.27499193      -1.64201296       1.20775148
O        1.80394000       1.58112000       4.38059000      -1.60882670      -0.50115157      -0.20965283
O        4.47521000       1.42695000       8.36824000      -0.85447093       0.81530094       0.70367952
O        1.22525000       4.45115000       0.16963000      -0.28305594       0.32006842      -1.63304915
O        1.16344000       1.53020000       0.04986000       1.03359546       0.12775517      -0.63397313
O        4.52453000       4.53157000       8.48359000      -0.91344978      -0.21100367       0.19240378
Zn       4.21835000       1.40926000       2.00119000       0.74540397      -0.28808502      -0.18784597
Zn       1.49155000       4.36059000       6.47820000      -0.67056163      -0.82449303      -0.21046809
Zn       1.39282000       1.46289000       2.31193000      -0.72910296       0.21555891      -0.75861662
Zn       4.51607000       4.53806000       6.31785000      -1.17161407      -0.52906837      -0.73573493
Zn       0.10930000       1.38589000       5.32869000       0.04225184       1.62462103      -0.14123123
Zn       0.24569000       4.25429000       3.03888000       0.01417480       2.12177988       1.00068236
Zn       2.85871000       4.53576000       1.03112000       0.99498463      -0.16803648       1.62154911
Zn       2.83465000       1.40273000       7.28284000      -0.36730958       0.66377405       0.35561585
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.40942079 magmom=7.9994993 free_energy=-157.42526778 stress="-0.015346345815309005 -0.007239259829049679 -0.00620300279068958 -0.007239259829049679 -0.024560159528699072 -0.0034803621570858464 -0.00620300279068958 -0.0034803621570858464 -0.05176692685016616" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81826000       5.86314000       8.43696000      -0.87631199       2.03371216       2.34171620
Cr       0.00811000       2.96389000       0.00055000      -1.38512191      -1.99192520       0.37122078
Cr       3.11909000       2.98846000       4.24963000      -0.67175481      -0.08390868      -0.26319968
Cr       2.96535000       0.04538000       4.24962000       0.58758919       0.06521075       1.40086740
O        0.01580000       0.02975000       1.73741000       0.19111772      -0.09659638       2.28829308
O        0.17024000       5.87230000       6.67389000      -0.79825484      -0.33948979      -1.51857317
O        5.79448000       2.73851000       1.90501000       0.39400073       1.65889701       0.20954449
O        5.70790000       3.00720000       6.63603000       0.65112726       0.01921919      -0.76328570
O        3.02139000       3.06169000       6.06237000      -0.15182359      -0.19610156       1.71067953
O        2.87123000       2.97306000       2.40051000      -0.09300618      -0.22038874      -0.76567895
O        2.97579000       5.75880000       6.34430000       0.14906899       0.22678378      -1.14028500
O        2.61226000       0.14157000       2.39505000       1.53885816      -0.39679229      -0.66879400
O        1.70605000       4.47367000       4.40274000      -1.15565729      -0.45757940      -0.63234234
O        4.57575000       1.41232000       4.09446000      -1.87632049       0.28951509       0.33616805
O        4.22091000       4.43316000       4.17696000       2.13529141       0.58529820      -0.41247657
O        1.72749000       1.62064000       4.46864000       0.75592437      -0.55513594      -1.29577474
O        4.33566000       1.33145000       0.01825000       1.44143831       0.72730019      -0.65726655
O        1.19291000       4.44275000       0.02808000       1.75811747      -0.69804224      -0.21989252
O        1.35244000       1.50723000       8.47700000      -1.85288268       0.43779560       0.44620729
O        4.62551000       4.50641000       0.15590000      -1.53238325      -1.31526771      -0.46810713
Zn       4.32780000       1.46950000       1.96139000      -1.19489242      -0.66488210       1.01575244
Zn       1.37892000       4.35965000       6.48383000       2.08746460      -0.49264122      -1.32304219
Zn       1.33435000       1.56075000       2.34383000       0.16951544      -0.49977825      -0.38271327
Zn       4.51528000       4.55150000       6.24483000      -0.75570714      -0.29717710       0.25266943
Zn       0.15758000       1.32265000       5.43230000      -1.23391457       1.55017330      -0.50260966
Zn       0.31628000       4.22558000       3.04690000      -0.68887625       1.15061338       0.20642261
Zn       2.75806000       4.55813000       1.10174000       1.16994867      -0.10031806       0.60374113
Zn       2.77513000       1.55000000       7.26992000       1.23744508      -0.33849398      -0.16924097
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.51432352 magmom=8.0010396 free_energy=-157.52961126 stress="-0.007518235563807823 0.009468872596845724 -0.01317691709261022 0.009468872596845724 -0.03717637830107576 0.0004492012807181264 -0.01317691709261022 0.0004492012807181264 -0.04017884182322978" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85301000       5.85741000       0.14562000      -0.47106480      -2.30106274      -1.63042813
Cr       5.87945000       2.79233000       8.44089000      -2.06390109       3.46044159      -1.48505016
Cr       3.09939000       3.02401000       4.23553000       0.23127403      -1.42768258      -0.19733184
Cr       2.88480000       5.89453000       4.17683000       2.42782449       0.27179881       1.67573034
O        0.05438000       5.87334000       1.95892000       0.19293282       0.84180701       0.51489075
O        0.09203000       5.76385000       6.70001000      -0.47924404       0.47722148      -0.27270154
O        0.07970000       2.94533000       1.79103000      -1.31045425      -0.92697394       0.80126598
O        5.85619000       2.91937000       6.45995000      -0.72035090       0.82834197       1.42692756
O        3.05497000       3.11087000       6.18157000      -0.47912095       0.80782759      -1.08605342
O        2.76026000       2.98576000       2.37598000       0.78742849      -0.22610840       0.22056351
O        3.15351000       0.02554000       6.22979000      -1.27130474       0.11780306      -0.99840235
O        2.76617000       0.13367000       2.30277000       0.24280329       0.92920852      -0.04430581
O        1.57790000       4.41273000       4.33676000       1.92541294       0.35388698       1.35439598
O        4.39021000       1.48016000       4.03930000      -0.29397696       0.09910927       0.54674396
O        4.41285000       4.34304000       4.20864000      -0.54309480       0.56481966      -0.89774433
O        1.77914000       1.48753000       4.32757000      -1.45672263       0.73379826       0.46047673
O        4.53265000       1.36020000       0.02233000      -0.49152245       0.29794359      -0.21002888
O        1.30378000       4.29371000       8.37491000       0.06685394       0.56663598       1.29405828
O        1.23323000       1.54337000       8.46814000       1.50832487      -2.03084732      -0.01453392
O        4.52151000       4.25876000       0.21048000       0.82082943       0.73275849      -0.90478202
Zn       4.38269000       1.49932000       1.97241000      -0.98295676       0.17576277       1.26133280
Zn       1.36576000       4.32433000       6.41954000       1.84691478       0.21055889      -1.01662467
Zn       1.28682000       1.62833000       2.35148000       1.05276330      -1.59167770       0.10749995
Zn       4.47416000       4.54648000       6.19035000       0.50193794      -0.55935430       1.22200087
Zn       0.14922000       1.34544000       5.50463000      -0.65640354      -0.30420114      -1.50431055
Zn       0.33557000       4.26959000       3.04991000      -2.06923676       0.86797986      -0.19268835
Zn       2.72962000       4.56355000       1.20650000       0.76584851      -1.15287460      -1.28911913
Zn       2.76662000       1.67291000       7.25842000       0.91820584      -1.81692107       0.85821841
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.95476973 magmom=8.0000423 free_energy=-156.96868526 stress="-0.03029869084955256 -0.005766108155658341 -0.011439973609681074 -0.005766108155658341 -0.04500404331452345 0.011263873723852557 -0.011439973609681074 0.011263873723852557 -0.06327923479458628" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84261000       5.74937000       0.27054000       0.95733299      -0.62476317      -2.63524281
Cr       5.78430000       2.80498000       8.33052000       2.30138565       0.89084269       2.25705280
Cr       3.08930000       2.99028000       4.20932000      -0.36615598      -0.58285960      -0.20382732
Cr       2.93198000       5.86707000       4.19583000       0.98739146       1.16496049      -1.86819348
O        0.11179000       0.07537000       2.14792000      -0.65096040       0.40969394      -0.71391262
O        5.80245000       5.75627000       6.68128000       1.14066264      -0.42216963      -0.34120492
O        5.86503000       2.96210000       1.77801000      -0.26184450      -1.42319342       0.92633076
O        0.00496000       2.95135000       6.57395000      -0.08797696      -0.26689629      -1.91292425
O        3.02364000       3.23178000       6.09931000       0.36973717      -1.16942918       1.10605385
O        2.82881000       2.97078000       2.40893000      -0.20776093       0.19905277      -0.96197314
O        3.07696000       0.20295000       5.86878000       0.46481620      -0.25144831       3.96468563
O        3.00753000       0.21719000       2.32613000      -0.63883256      -0.85512252      -0.65300638
O        1.78645000       4.45353000       4.39970000      -1.62558199      -0.49187401      -1.97443371
O        4.10988000       1.55515000       4.14574000       3.06814102      -0.62422968       0.71584736
O        4.46491000       4.40194000       4.08020000      -1.07445110       0.11203762       0.87293377
O        1.67437000       1.39906000       4.26710000      -1.48583114       1.10115765       0.70691454
O        4.66892000       1.38719000       8.41783000      -3.00682711      -0.63533297       0.51483063
O        1.35552000       4.24541000       8.47999000      -0.45789887       0.58418410      -0.40165024
O        1.24722000       1.29827000       8.48881000       0.84858812       0.87789586      -0.27977344
O        4.59769000       4.20029000       0.06453000      -1.23787598       1.48234006       0.09649531
Zn       4.38537000       1.53722000       2.04605000       0.28700228       0.49463094      -0.25034605
Zn       1.44606000       4.30614000       6.31793000      -0.91061887       1.55935229       1.57793239
Zn       1.29729000       1.61564000       2.35032000       0.82398351      -0.16299690      -0.90649537
Zn       4.45323000       4.51932000       6.20103000       0.18073690       0.29554588       0.30617723
Zn       0.10016000       1.35835000       5.51332000      -0.10767942      -0.43091930      -0.73365917
Zn       0.25909000       4.35024000       3.05388000      -0.43025913      -0.13419343       0.74806864
Zn       2.75236000       4.51621000       1.25113000       0.89081442       0.00231709      -0.56989355
Zn       2.80827000       1.70256000       7.27570000       0.22996259      -1.09858297       0.61321353
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.52087691 magmom=7.9996863 free_energy=-157.53975541 stress="-0.02406874013724218 -0.0053720275207251355 -0.0009450651884084714 -0.0053720275207251355 -0.029139935893389864 0.008123361201901269 -0.0009450651884084714 0.008123361201901269 -0.025360414121953466" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87981000       5.63099000       0.23896000      -0.40854851       4.26943098      -1.71005363
Cr       5.76757000       2.87346000       8.35463000       0.42861000      -2.43096912       0.92327722
Cr       3.07401000       2.94791000       4.16971000      -1.76913504      -0.01051918       1.62843282
Cr       3.05824000       5.90831000       4.16933000      -1.06574931       0.96746167       1.39893179
O        0.02286000       0.17944000       2.04240000      -0.23792504      -1.76879714      -0.16486607
O        5.87996000       5.68297000       6.63169000       0.70879836       0.21123978      -0.22352807
O        5.72471000       2.77619000       1.88186000       1.56650198       2.61272430      -0.07923055
O        5.87305000       2.98067000       6.48201000       0.19884325       0.37066340       0.15718850
O        3.03442000       3.14603000       6.15832000      -0.41905832       0.69927031      -0.34995620
O        2.90905000       2.93949000       2.31530000      -0.23770681      -1.04712147      -0.34400553
O        2.98741000       0.23773000       6.02282000      -0.30670271      -2.22602457      -0.43964993
O        3.10364000       0.13069000       2.31615000      -0.88281285       0.63043705      -0.14057342
O        1.74734000       4.45445000       4.13395000      -0.20472447      -0.14145031       0.67709330
O        4.31855000       1.54647000       4.37653000      -0.41971574      -0.14527894      -1.36195402
O        4.25806000       4.47673000       4.09335000       1.52761286      -0.04037673       0.35311953
O        1.42542000       1.50520000       4.29865000       3.11864256       0.06807627      -1.49804291
O        4.44555000       1.33249000       8.39423000       1.33011431       0.59923149       0.80186495
O        1.25147000       4.33426000       0.04935000       1.33202817      -1.37849195       0.23910614
O        1.36377000       1.14192000       8.46712000      -1.30284542       1.13766042       0.22898060
O        4.56440000       4.40542000       8.42058000      -1.22649981      -0.56203438       0.85005143
Zn       4.38480000       1.59317000       2.12083000      -1.11253840      -1.56326492      -0.56728620
Zn       1.49568000       4.36915000       6.27974000      -0.16690162       0.77530729      -0.00113734
Zn       1.35824000       1.59412000       2.30511000       0.65998337      -0.14757053      -0.51848650
Zn       4.43997000       4.49940000       6.23480000      -0.24353806       0.04194944       0.33979042
Zn       0.02786000       1.34301000       5.48511000      -0.43049620      -0.30380047       0.74576736
Zn       0.15068000       4.42590000       3.09630000      -0.71264369      -0.39541426      -0.25773164
Zn       2.82264000       4.46718000       1.25768000       0.35783433       0.69101093      -1.30064233
Zn       2.86377000       1.66375000       7.32352000      -0.08142719      -0.91334937       0.61354027
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.16974321 magmom=7.9996464 free_energy=-158.18243278 stress="-0.031628882728732426 -0.010364896962301251 0.002686306668144337 -0.010364896962301251 -0.03151521024241874 0.005849544449924857 0.002686306668144337 0.005849544449924857 -0.02368917667831694" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03795000       5.72746000       0.07778000      -1.39164238       0.38208164      -1.12369894
Cr       5.76919000       2.82011000       8.45000000       0.76665641       1.17549902      -0.25935248
Cr       2.96879000       2.91296000       4.20200000       0.44312049       3.09351656       0.40872814
Cr       3.11102000       0.10575000       4.21210000      -2.33628805      -1.49251973       0.45352050
O        5.73392000       5.84353000       1.81064000       0.15061526       1.53014783       1.86365440
O        0.18055000       5.67741000       6.56420000      -1.66657327       0.96285074       0.24452601
O        5.84757000       2.98592000       1.91328000      -0.19344629      -1.98254527      -0.24063973
O        0.01631000       3.01951000       6.50946000      -0.03968197      -0.41571020       0.66501703
O        2.96659000       3.10018000       6.13590000      -0.35160769      -0.90873045       0.09615650
O        2.93759000       2.79575000       2.22551000       0.27676794       1.51323353       0.23222282
O        2.88930000       5.79260000       6.15124000       1.17490897       1.93661830      -0.04053260
O        2.99903000       0.10457000       2.35043000      -0.38156664       0.39656542      -0.83525662
O        1.73075000       4.45176000       3.95249000       0.06646011       0.05869178       1.44649964
O        4.38652000       1.50844000       4.30902000      -0.11090874       0.31360695      -0.53402466
O        4.21066000       4.49106000       4.19001000       1.51964438      -1.04507555      -0.16313057
O        1.72172000       1.63458000       4.15087000      -1.50323269      -1.78188347       1.56025877
O        4.53290000       1.44141000       0.02128000      -0.31182419      -0.29245151      -0.54950564
O        1.22341000       4.25786000       0.15070000       0.43930975       0.01651944      -0.68532560
O        1.21497000       1.26429000       0.00067000       0.94702427       1.24205732      -0.14190005
O        4.41976000       4.48969000       8.46227000       1.24997376      -0.80732181      -0.70485972
Zn       4.35587000       1.59131000       2.16462000       1.77608544      -1.04971606      -0.85781452
Zn       1.53616000       4.47145000       6.24926000      -0.10229337      -1.93483586      -0.10285122
Zn       1.45428000       1.56564000       2.21647000      -1.31390545      -0.65126244      -1.46422133
Zn       4.41870000       4.48664000       6.28809000       0.49884376      -0.33935200       0.57765965
Zn       5.83982000       1.30985000       5.49663000       1.04001533       1.01959640       0.12415763
Zn       5.88022000       4.47944000       3.12602000       0.00549898      -0.41178528       0.47175771
Zn       2.92199000       4.44618000       1.20968000      -0.23838860       0.06277450      -0.12555828
Zn       2.91264000       1.56998000       7.39382000      -0.41356552      -0.59056978      -0.31548685
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.62651365 magmom=8.0001837 free_energy=-158.63899313 stress="-0.020703054999914778 0.009428416869831285 0.004475676087708395 0.009428416869831285 -0.029924887379807162 0.010135321742425466 0.004475676087708395 0.010135321742425466 -0.03754598963000921" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02651000       5.81507000       8.40919000      -0.39673907      -0.09813848       2.79319783
Cr       5.81496000       2.85585000       0.02526000      -0.29633124       2.37504282      -0.13159529
Cr       2.88957000       3.01770000       4.24134000       1.04143662      -0.68861761      -0.68804525
Cr       3.04336000       0.11263000       4.27095000       0.37916081      -1.66710902      -1.10626691
O        5.65975000       5.87138000       1.77380000       0.69240575       0.67177490       0.81340339
O        0.06379000       5.80150000       6.58465000       0.31685168      -1.14841010      -0.61249310
O        0.06682000       2.91356000       1.88458000      -0.46191018      -0.16237882       1.14655616
O        0.03362000       2.99195000       6.68565000       0.00396501       0.04561269      -1.84135961
O        2.86626000       2.93015000       6.09366000       0.66698860       0.34291759       0.64833193
O        2.97362000       2.90878000       2.26583000       0.10081460      -0.32459594       0.94313449
O        3.00494000       5.81749000       6.16042000      -0.22234427       0.76660314       0.75452460
O        2.85260000       0.14233000       2.33651000       0.48256446      -0.65105944      -0.47576121
O        1.78002000       4.46718000       4.09171000      -1.60164303       0.23222302       0.29699639
O        4.32934000       1.50550000       4.14612000       0.53871409       0.45365464       1.41421089
O        4.32399000       4.43167000       4.28897000      -0.75109308       0.06295634       0.79203173
O        1.76485000       1.43997000       4.26998000      -2.55955566       1.21291364       0.10435950
O        4.59431000       1.46065000       0.02835000      -1.20945944      -0.57859395      -0.86290615
O        1.23152000       4.29432000       0.11116000       0.76536363       1.21637896      -0.80865811
O        1.20663000       1.53138000       0.01514000       2.26121945      -2.23822007      -0.34255384
O        4.50817000       4.40085000       8.40480000      -0.07632681      -0.03418253       0.05274887
Zn       4.39789000       1.53939000       2.15755000       0.47524541      -0.42271836      -0.77697757
Zn       1.55308000       4.47792000       6.22155000      -0.82589327      -0.84950248       0.94966292
Zn       1.48405000       1.51469000       2.07635000      -0.41257966      -0.11347934       0.23852631
Zn       4.42306000       4.45346000       6.36558000       0.07572291      -1.17633160       0.00057669
Zn       5.83121000       1.33776000       5.51175000       0.40676322       2.33349223      -1.53667416
Zn       5.75253000       4.49890000       3.15152000       1.45922391      -0.45287395      -1.28987465
Zn       3.00085000       4.43730000       1.15807000      -0.42008552       0.74738034      -0.26202089
Zn       2.93465000       1.46201000       7.43882000      -0.43247890       0.14526140      -0.21307496
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.41778073 magmom=7.9996455 free_energy=-158.43223602 stress="-0.007044176337041205 0.018313422945436107 0.0058432949142182364 0.018313422945436107 -0.010308915500060705 -0.0033473110644456614 0.0058432949142182364 -0.0033473110644456614 -0.04528843755925564" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87528000       5.87164000       8.41504000       0.24923781       1.23962558       0.61849738
Cr       0.01427000       2.99635000       0.05239000       1.27332515      -2.12013932      -0.99287809
Cr       2.89613000       3.07801000       4.25006000      -0.12650383      -2.47041147       1.33224081
Cr       2.94860000       0.05846000       4.27742000      -0.74096666       1.27951111       0.41332591
O        5.77921000       0.09729000       1.83970000       0.68917985      -1.29109258       0.31549119
O        5.86436000       5.76594000       6.57735000       0.35041849       0.25515994      -0.39558132
O        0.03446000       2.81818000       1.96735000      -0.04866682       1.21606011       0.41571285
O        0.03485000       2.95714000       6.64113000       0.16565169       0.75670441      -0.38793028
O        2.88286000       2.87415000       6.11516000       0.30415347       1.24191577       0.31144215
O        3.00169000       3.01459000       2.47305000      -0.22519306      -0.46063994      -1.89120877
O        3.13875000       0.09083000       6.15526000      -0.59283749      -2.16046691      -0.83282588
O        2.84168000       0.07057000       2.30611000       0.89466114       0.29944766       0.60531324
O        1.57883000       4.53448000       4.30046000      -0.06293352      -0.49604782      -0.94187246
O        4.33368000       1.52088000       4.23619000      -1.38447559      -0.06652211      -0.63517302
O        4.25060000       4.40979000       4.43683000       0.19117351       0.69211244      -1.38435214
O        1.48931000       1.31602000       4.40551000       2.28595747       0.83058869      -1.73793428
O        4.52839000       1.37724000       8.41960000       1.57309360       0.45125400       1.09682562
O        1.31785000       4.53677000       8.43833000       0.79584579      -0.75495323       0.64412959
O        1.42029000       1.49676000       8.46355000      -2.06371185      -0.22405521       0.83215167
O        4.61394000       4.31898000       8.40648000      -1.81071038       1.47812895       1.19271397
Zn       4.45505000       1.47254000       2.12173000      -0.99650860       0.27637871       0.52892233
Zn       1.52190000       4.42636000       6.24086000      -0.41869773      -0.14337708       1.35857139
Zn       1.48756000       1.45690000       1.96005000       0.29600959      -0.05964576       1.03528201
Zn       4.42799000       4.37146000       6.43061000      -0.46386522      -0.37115704      -0.42110389
Zn       5.83343000       1.46574000       5.46272000      -0.50529496      -0.10006907       0.15441872
Zn       5.71397000       4.49586000       3.12220000       0.76354471      -0.27993471      -0.20787059
Zn       3.04174000       4.46148000       1.10878000      -0.51301578       0.06901203      -0.13520358
Zn       2.93518000       1.38250000       7.45871000       0.12112924       0.91261286      -0.89110451
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.46405567 magmom=8.0002175 free_energy=-158.48026127 stress="-0.021872140621114724 0.004410797497763613 0.0022332137752786763 0.004410797497763613 -0.024719339887898584 -0.003385779669716674 0.0022332137752786763 -0.003385779669716674 -0.035976918812620336" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86504000       0.06328000       8.47532000       0.13596190      -2.02739696      -0.36586989
Cr       0.14673000       3.05209000       0.02342000      -0.87498205      -0.11489567       1.27558604
Cr       2.91324000       3.00253000       4.30596000      -0.99728314       0.35455917      -1.75749465
Cr       2.80739000       0.07576000       4.29584000       0.31508002      -1.74921082      -1.22469818
O        0.13774000       0.00333000       1.90575000      -0.58696302       0.74794328      -0.58793521
O        0.00322000       5.79022000       6.57898000      -0.18962197       0.61565173       0.10662299
O        5.86871000       2.94886000       1.96716000       0.33447929      -1.44237804      -0.32314638
O        0.04892000       3.03963000       6.63278000      -0.20561840      -0.46332293      -0.92350980
O        2.95612000       3.04054000       6.15982000      -0.65644154      -1.49353129       1.25925949
O        2.95290000       2.98753000       2.46344000      -0.51116707      -0.56515342      -1.18660499
O        3.10293000       5.80544000       6.03510000      -0.60838666       0.58191876       2.73158206
O        3.02222000       0.04338000       2.40914000       0.02982601       0.33180151      -0.81508580
O        1.41581000       4.50860000       4.30604000       1.13005202      -0.36443130      -0.00988256
O        4.07849000       1.51013000       4.25974000       2.51505257       0.27353260       0.32776165
O        4.13204000       4.46238000       4.30899000       0.76104801      -0.27024285      -0.51449029
O        1.61535000       1.39820000       4.23255000      -1.71809293       1.73785499       0.59768493
O        4.71541000       1.47745000       0.00349000      -2.14656641       0.53467069      -0.31159110
O        1.49029000       4.57496000       8.39210000      -0.91741041      -0.48508371       0.35517168
O        1.26556000       1.42378000       8.48596000       2.50361653       1.18871105      -0.96308173
O        4.58579000       4.42145000       0.12942000       1.57767469       0.41330888      -1.79369437
Zn       4.46515000       1.41578000       2.11044000      -0.00115182       0.72411971       0.69383191
Zn       1.47025000       4.37245000       6.32954000       0.06351302       0.92961721      -0.07353113
Zn       1.51121000       1.39795000       1.91873000       0.90951940       0.91334718       1.91297485
Zn       4.41138000       4.27200000       6.46816000       0.44526860       1.33248030      -0.07980649
Zn       5.81790000       1.59048000       5.40200000      -0.19923273      -1.21575207      -0.42628138
Zn       5.72410000       4.48027000       3.07945000      -0.01499835      -0.41120171       1.12426086
Zn       3.03648000       4.49531000       1.06844000      -1.35766187      -0.35749493       1.61338495
Zn       2.94214000       1.35003000       7.42655000       0.26448631       0.28057865      -0.64141746
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.67270136 magmom=7.9999637 free_energy=-157.68941598 stress="-0.029333974151072573 -0.027404203356853778 -0.0022891716321317077 -0.027404203356853778 -0.03174579113793545 -0.004952109915346482 -0.0022891716321317077 -0.004952109915346482 -0.022984729487322202" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00571000       0.08405000       0.00430000       1.37215761       2.21227777      -1.63426131
Cr       0.24213000       3.09557000       0.05630000      -1.70286820      -1.75332033      -0.84479626
Cr       2.89855000       2.95063000       4.27623000       0.56809939       1.53880609      -0.27970298
Cr       2.66442000       0.01221000       4.28140000       2.78303785       0.34275393       0.28175466
O        0.26754000       0.01610000       1.86740000      -0.66926865       0.41188077       0.70870517
O        5.86854000       0.07088000       6.64238000       0.06832799      -0.42665073      -0.76252652
O        0.02611000       2.89830000       1.79017000      -0.08658964       0.16186890       2.13259436
O        0.02185000       3.05023000       6.61323000      -0.33517568       0.08054338      -0.00776872
O        2.91819000       2.95471000       6.34978000      -0.22648469       0.64423852      -1.90407435
O        2.80409000       2.83805000       2.23203000       1.24243317       0.70477175       0.37686114
O        2.89045000       5.68401000       6.23493000       0.41532487       0.09944476      -0.34088847
O        3.18259000       0.06251000       2.43814000      -1.65495874      -0.61199963      -1.44830162
O        1.52212000       4.41726000       4.23414000      -1.06966058      -0.27914586       0.11578255
O        4.13347000       1.52859000       4.34138000       0.53472480      -0.34796305      -0.43842691
O        4.08320000       4.43333000       4.04831000      -0.12840416      -0.89298629       1.43190709
O        1.57381000       1.69613000       4.12549000      -1.65341464      -1.68541169       1.03969547
O        4.61880000       1.69815000       0.06082000      -0.07176590      -1.61660990      -0.25288844
O        1.48113000       4.43292000       8.45254000       0.09332729       1.21180555       0.21964347
O        1.35610000       1.56084000       8.35271000       0.02994427      -0.65900404       1.15838971
O        4.82167000       4.59315000       0.09549000      -2.67027159      -1.40986606       0.28833841
Zn       4.47512000       1.39558000       2.12656000       0.39377178       1.33061027      -0.03787716
Zn       1.41677000       4.36131000       6.43475000       0.72694097       0.82725890      -1.03976335
Zn       1.59012000       1.38191000       1.97746000       0.38823107       0.54404933       0.13295871
Zn       4.40561000       4.22838000       6.49826000      -0.91868213       1.45725208      -0.47115197
Zn       5.78492000       1.65899000       5.31917000       0.30054496      -1.04617167       0.18083814
Zn       5.74448000       4.44071000       3.07932000       0.54435746      -0.27530849       0.01827718
Zn       2.97124000       4.50933000       1.11153000       0.87527675      -0.56472890       1.06972946
Zn       2.97853000       1.33872000       7.34331000       0.85104437       0.00160464       0.30695254
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.62383411 magmom=8.0004299 free_energy=-157.64344843 stress="-0.024017657928865472 -0.01413635004153969 -0.0008862634690618499 -0.01413635004153969 -0.03406392989478829 -0.01578360406193739 -0.0008862634690618499 -0.01578360406193739 -0.021821838351718383" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07408000       0.21730000       8.41495000      -0.74969702      -1.24702666       1.47495585
Cr       0.22471000       3.03230000       0.08286000      -2.72837407       0.81307939      -0.09379207
Cr       2.88423000       2.94663000       4.19967000      -0.97649922      -1.55248417       0.37951340
Cr       2.67078000       5.83178000       4.27249000       2.31184199       1.81468418       0.08854487
O        0.21910000       0.13016000       1.87547000      -0.72449054      -0.25496294       0.18142078
O        5.83657000       0.20885000       6.66448000       0.07709759      -0.93947346      -1.50394080
O        0.08120000       2.84753000       1.88495000      -0.17565843       0.42438191       0.41653543
O        5.82581000       3.05763000       6.61158000       0.24996303       0.49617371       0.09568200
O        2.82118000       2.93312000       6.11912000       0.43861234       0.16888355      -0.15675375
O        2.91526000       2.82872000       2.11597000       0.82543076      -0.33730090       1.68474530
O        2.74229000       5.64277000       6.29409000       1.55769257       0.56574387      -1.03730506
O        3.03110000       0.01606000       2.32806000       0.28752680       1.11184137       0.94852299
O        1.57703000       4.34840000       4.15775000      -2.03391381      -0.11170516       0.14435174
O        4.18911000       1.49509000       4.29659000      -1.61137399      -0.51951489      -0.96844579
O        4.04498000       4.29474000       4.05679000       1.49683135       1.36670247       0.55395539
O        1.34128000       1.68491000       4.20927000       3.38001710      -1.26056387      -1.50206548
O        4.52985000       1.58447000       0.05878000       1.25055673      -0.42191249      -0.16743309
O        1.38264000       4.48793000       0.08764000       0.27984642       0.91826811      -0.73710377
O        1.45435000       1.71344000       8.38369000       0.03783484      -1.59058623       0.25722284
O        4.72778000       4.55127000       0.03974000      -0.48604209       0.05725140       0.14900181
Zn       4.50481000       1.44436000       2.14638000      -0.16274323      -0.05756997       0.22946144
Zn       1.38629000       4.38736000       6.50877000      -0.28744922      -0.68230651      -0.59348074
Zn       1.70333000       1.39131000       2.07224000      -1.51244338       0.28493091      -0.26907634
Zn       4.34847000       4.26920000       6.51063000      -1.21421826       0.88166545       0.12587467
Zn       5.77071000       1.67465000       5.25167000      -0.70885317      -0.39527979       1.71478329
Zn       5.78808000       4.38055000       3.08430000       0.21071302       0.48505732      -0.35998907
Zn       2.93634000       4.48021000       1.22768000       0.88225604      -0.73519768      -1.35691954
Zn       3.07361000       1.33342000       7.25060000       0.08553583       0.71722109       0.30173373
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.52620109 magmom=8.0014923 free_energy=-156.54605057 stress="-0.0282966839806729 0.027565610212154708 -0.0017490185686274621 0.027565610212154708 -0.04668912112988437 -0.014798376297715106 -0.0017490185686274621 -0.014798376297715106 -0.06161844607413211" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.12737000       0.31966000       8.36489000       1.05433103      -3.96889519       0.74852269
Cr       0.04757000       2.98420000       0.10418000      -0.79569797       2.39579486      -0.34750944
Cr       2.81393000       2.86940000       4.10477000      -0.70612910       1.18442841       0.62685353
Cr       2.81753000       5.78661000       4.24344000      -0.16458546      -1.30238934      -0.21999058
O        5.88152000       0.19810000       1.90622000       0.62219005      -0.82510902       0.03707059
O        5.82412000       0.16586000       6.52446000       0.23672476      -0.53145570      -0.20800775
O        0.13706000       2.84993000       2.01710000       0.48619146      -0.78930031      -0.66654294
O        5.78852000       3.13494000       6.63191000      -0.21353599      -0.89334890      -0.92992448
O        2.80422000       2.99830000       5.84508000       0.18927572      -0.79143708       3.91169788
O        3.23685000       2.85832000       2.33678000      -1.17575520       0.50832293      -1.46077003
O        2.86874000       5.71186000       6.08723000      -0.51611678       0.45321231       1.25481222
O        2.90284000       0.03850000       2.41864000       1.20826364      -1.58588231      -1.39822462
O        1.48983000       4.34798000       4.10600000       1.42518020       0.28773981       0.81223148
O        3.91976000       1.36611000       4.09056000       4.12464263       0.19530982       2.26765000
O        4.19908000       4.38029000       4.25787000       0.02550227      -0.16880404      -0.34078583
O        1.59934000       1.35444000       4.15583000      -2.35220210       1.20781785       1.01294116
O        4.63072000       1.38220000       0.00712000      -2.08585030       2.22576871       0.16734992
O        1.24239000       4.68731000       0.11611000       0.61090161      -0.98510646      -0.14732068
O        1.46131000       1.63866000       0.01654000       0.89476384      -0.42615025      -0.53296815
O        4.50597000       4.44148000       0.02905000      -0.05685540       0.05250303       0.12179276
Zn       4.54212000       1.50264000       2.17691000       0.56168888      -0.89864984      -0.11150730
Zn       1.34476000       4.39904000       6.56116000       0.52033545       0.61372108      -1.02210084
Zn       1.74091000       1.42403000       2.16385000      -2.85860912       1.05963292      -1.83768416
Zn       4.22085000       4.36863000       6.51963000       0.91533752       0.03984595      -0.21283364
Zn       5.75111000       1.66446000       5.25049000       0.16749409      -0.31991037       0.01571406
Zn       5.83369000       4.35336000       3.06598000      -1.35560894       1.87116236      -0.03489077
Zn       2.94469000       4.41244000       1.31249000       0.15666803       0.53232699      -1.61080447
Zn       3.19785000       1.35689000       7.15847000      -0.91854485       0.85885178       0.10522939
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.20811252 magmom=8.0000622 free_energy=-157.21960296 stress="-0.013146915712377872 0.018663793486806073 -0.0014633786185378845 0.018663793486806073 -0.05120541923089333 -0.002732459388787007 -0.0014633786185378845 -0.002732459388787007 -0.022975957021279737" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.19773000       0.24270000       8.38776000      -1.38675987      -0.21389328       0.28429603
Cr       5.72418000       3.06085000       0.09952000       1.31606494      -0.11998546      -1.67087989
Cr       2.73407000       2.85820000       4.11403000       2.28239238      -1.20479304       3.69262035
Cr       2.96188000       5.69365000       4.19455000       0.19254669       2.19396463       0.58405637
O        5.81474000       0.06983000       1.85495000       0.49970467      -0.12579695      -0.43822461
O        5.84988000       0.01976000       6.49446000      -0.33115803      -0.06674007       1.41287677
O        0.25565000       2.80901000       1.91227000      -0.54094888       1.16865155       0.49729839
O        5.75313000       3.05883000       6.57300000       0.22433848       0.40124453       0.69758347
O        2.82421000       2.92916000       6.15240000      -0.56546501       1.73430431      -1.38563176
O        3.27453000       2.90957000       2.35289000      -0.87901006      -1.28876014       0.03137941
O        2.87329000       5.83010000       6.07873000      -0.91086151      -1.07200935       0.46962266
O        2.99385000       5.81691000       2.37007000      -0.41066411       2.17793949       0.28796579
O        1.63474000       4.34841000       4.18276000      -1.39782398      -0.10642368      -0.25669072
O        4.21091000       1.33715000       4.27865000      -1.18715535       0.45880221      -1.26109286
O        4.31239000       4.46069000       4.35947000       0.12186269      -1.27388667      -0.74856102
O        1.58694000       1.26426000       4.24296000      -0.31844455       1.26750274      -0.67263047
O        4.54643000       1.57424000       8.47095000       0.73804102      -0.33560630       0.61199578
O        1.19752000       4.60722000       0.07725000       1.47720189      -1.61514397       0.10934471
O        1.50279000       1.47083000       0.00974000      -0.53991668       0.46627716      -0.24333108
O        4.40541000       4.31625000       0.04216000       0.17365423       0.81440485      -0.25970187
Zn       4.59191000       1.50601000       2.19894000      -0.35785700      -0.88248158       0.28810068
Zn       1.33331000       4.42786000       6.55539000       0.62656793      -0.31251385      -1.10442746
Zn       1.64837000       1.48568000       2.16610000       0.02016179      -1.27827056      -0.71154262
Zn       4.14939000       4.45134000       6.51803000       1.34973573      -0.72560163      -0.21438086
Zn       5.73605000       1.63935000       5.26041000       1.26938603      -0.51007228       0.92630177
Zn       5.82028000       4.41673000       3.04118000       0.08472167       0.43154178       0.30682335
Zn       2.95882000       4.37394000       1.29647000      -1.03195126       0.07096218      -2.38833878
Zn       3.26046000       1.42069000       7.08844000      -0.51836384      -0.05361663       1.15516846
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.63248606 magmom=7.9999244 free_energy=-157.64554694 stress="-0.028160601249737075 -0.00964670365885294 0.0040724625270976865 -0.00964670365885294 -0.044805706891513274 0.001997373016466875 0.0040724625270976865 0.001997373016466875 -0.04479936337740375" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.23202000       0.15802000       8.43863000      -1.25696489      -1.24412172       1.14363694
Cr       5.62555000       3.11027000       8.48880000       3.13460930      -0.74144958       1.27553682
Cr       2.77219000       2.81670000       4.33307000       1.35977151       0.26694752      -1.77853131
Cr       3.08980000       5.68155000       4.18720000      -1.58079823       1.28728129       0.33212133
O        0.00617000       5.85977000       1.72034000      -0.34138991       0.94885342       1.97520218
O        5.79481000       5.82059000       6.74144000      -1.06288392       0.31784265      -2.81928334
O        0.22068000       2.95649000       1.85029000      -0.92543910      -0.89204500       0.24135861
O        5.74496000       3.03503000       6.65757000       0.01364952      -0.03241960      -1.25173116
O        2.75762000       3.10444000       6.18795000       0.86452344      -1.13426635       0.08914723
O        3.08262000       2.77793000       2.36888000      -0.01600660       0.77511841       0.53244883
O        2.72090000       5.79824000       6.13150000       0.95136041       0.78013495      -0.36127897
O        3.02683000       0.10111000       2.34980000      -0.37151713      -0.97333530      -0.37273780
O        1.64637000       4.32543000       4.20323000      -0.77665047       0.60746945      -0.24748162
O        4.22990000       1.38682000       4.26465000       0.16539007      -0.12895586       0.52969673
O        4.35967000       4.34352000       4.29449000      -0.44298642      -0.30508603       0.23213025
O        1.52718000       1.47882000       4.24090000      -0.16789631      -0.74303821       0.07349941
O        4.59051000       1.62988000       0.05789000      -0.82201709      -1.75052436      -0.32412814
O        1.28790000       4.36340000       0.05995000       0.18833558       0.85932819      -0.64393819
O        1.43146000       1.34810000       8.42584000       1.61634500       1.98271619      -0.19052346
O        4.39998000       4.35488000       0.02154000      -0.34036366       1.32393954      -0.13009543
Zn       4.62277000       1.46686000       2.22961000      -0.45843601       0.26993875      -0.28554469
Zn       1.35362000       4.43501000       6.48930000      -0.61135535      -0.15380004      -0.53467771
Zn       1.55445000       1.48925000       2.12657000       0.18626007      -0.07552791      -0.44649233
Zn       4.15914000       4.48697000       6.50253000       1.12093065       0.12602612      -0.27445759
Zn       5.79709000       1.59834000       5.32801000       0.37801572      -0.36790433       0.77655869
Zn       5.80710000       4.49365000       3.03152000       1.00550530      -0.69053004       0.46612734
Zn       2.92334000       4.35200000       1.18754000      -1.18616069       0.06517226       0.93085355
Zn       3.28029000       1.48179000       7.07358000      -0.62383079      -0.37776440       1.06258382
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.78417727 magmom=7.9999661 free_energy=-157.78741892 stress="-0.004174307434757446 -0.017311224430519415 0.002256174015443479 -0.017311224430519415 -0.027104354548824035 -0.00011051133046217523 0.002256174015443479 -0.00011051133046217523 -0.028590886594717188" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.24248000       0.03512000       0.01963000      -1.83043980       1.59210217      -1.66364879
Cr       5.68397000       3.09960000       8.45872000       0.18762643      -1.70112039       0.35130460
Cr       2.89006000       2.81755000       4.43410000      -1.04067266       1.01172414      -3.55239619
Cr       3.10522000       5.72665000       4.19134000      -2.57265359      -0.54140994      -0.13013226
O        0.05058000       0.04560000       1.84722000       0.42208442       0.17590405       0.60774063
O        5.59417000       5.84528000       6.67933000       1.55512477       0.56135672      -0.70278872
O        5.83595000       2.97105000       1.78951000       0.36451424      -0.21757285       0.91006870
O        5.74278000       3.03009000       6.59658000      -0.00445723       0.48787823      -0.07471121
O        2.82247000       3.10773000       6.22675000       0.45985851      -0.19882646       0.53537310
O        2.88082000       2.77681000       2.48015000       0.61417938       1.04234267      -0.87866460
O        2.75302000       5.87531000       6.08555000       0.20919874      -0.21667348      -0.56177324
O        3.00092000       0.10645000       2.33735000       0.03324115      -1.00208818       0.08834438
O        1.59238000       4.40282000       4.17388000       0.62619409      -0.24613798       0.71417902
O        4.12794000       1.39319000       4.29176000       2.14937233       0.49688549       0.76769699
O        4.29555000       4.22455000       4.26225000      -0.03819355       1.20765128       0.05401579
O        1.47126000       1.57889000       4.23196000       0.16631546      -1.08373209      -0.00267131
O        4.59312000       1.43346000       0.07124000       0.09841920       0.88026908      -0.24674838
O        1.33312000       4.33297000       8.42910000      -0.21042014       0.77832868       0.06420318
O        1.45801000       1.39883000       8.31141000      -0.57739421      -0.01206901       0.59185531
O        4.44123000       4.57396000       8.47853000       0.71598411      -1.14298879       0.80069692
Zn       4.61342000       1.44604000       2.24981000      -1.75966747       0.66953750      -0.44232120
Zn       1.35055000       4.43545000       6.38493000      -0.71773380       0.62617185      -0.83465918
Zn       1.48032000       1.48294000       2.07457000       0.51743391       0.30779883       0.12574221
Zn       4.22213000       4.51918000       6.46510000       0.09029894      -0.19838391      -0.20269438
Zn       0.02628000       1.53769000       5.44599000      -0.30867448      -0.85801012       0.02259048
Zn       5.83820000       4.52556000       3.05191000       0.61436359      -1.31012481       0.72687330
Zn       2.83587000       4.33313000       1.12435000       0.55473791      -0.09286252       1.26465943
Zn       3.26383000       1.51472000       7.11935000      -0.31864025      -1.01595017       1.66786543
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.6561074 magmom=8.0003296 free_energy=-157.67160466 stress="-0.012724377328524805 -0.0175589103815239 0.0015590840969535137 -0.0175589103815239 -0.042893770903787744 0.01903293974841154 0.0015590840969535137 0.01903293974841154 -0.025161764593637993" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14779000       5.89166000       0.00148000      -1.77494039       1.34582317       0.06452101
Cr       5.77472000       2.99774000       8.47382000       0.98636897      -0.30093300      -0.81420485
Cr       2.95093000       2.86667000       4.32488000      -0.36475845      -0.26730658       0.81975993
Cr       2.96937000       5.77111000       4.17461000       0.48788971       2.57309920      -0.29539342
O        0.15256000       0.18070000       2.09471000      -0.91240777      -1.24970505      -1.46505843
O        5.69642000       0.01336000       6.50235000       0.55878517      -2.98739448       2.32277913
O        5.62254000       2.95433000       1.85835000       1.61838585       0.66295690       0.95596894
O        5.71884000       3.12642000       6.51171000       0.48697988      -0.28087537       0.31880105
O        2.97740000       3.07349000       6.28686000      -0.81952440       0.59177561      -1.11984594
O        2.83106000       2.97094000       2.42773000      -0.08457050      -2.14162217      -0.64246724
O        2.87827000       0.02805000       5.96263000      -0.46196080      -0.57642593       2.41072009
O        2.97351000       5.78437000       2.37763000       0.20270306       1.67959963      -0.78210728
O        1.65676000       4.49237000       4.26585000      -1.46552534      -1.54059540      -0.22734874
O        4.30478000       1.42301000       4.46896000      -0.85279035       0.26157610      -2.01177488
O        4.16724000       4.34242000       4.22808000       1.59502637       0.08943010      -0.10813457
O        1.55117000       1.53155000       4.23318000       1.00057322      -0.18818721      -0.14299067
O        4.67855000       1.40241000       0.01663000      -1.05786428      -0.06950876       0.39472896
O        1.30017000       4.45823000       8.32279000       1.13928565      -0.51414558       0.89011938
O        1.33159000       1.44259000       8.31772000       0.32775440       0.30593127       0.45907035
O        4.63631000       4.56217000       0.07667000      -1.18680462      -0.03974862      -0.06594344
Zn       4.49712000       1.45750000       2.25425000      -1.16881685      -0.49410124       0.39189431
Zn       1.30679000       4.46581000       6.22223000       0.29173012      -0.11906658       0.40265184
Zn       1.43563000       1.50361000       2.02119000       1.52669133       1.36109659       0.67277113
Zn       4.30436000       4.54719000       6.41336000      -0.17790164      -0.24595276       0.04571397
Zn       0.14071000       1.44163000       5.57192000       0.22158736       2.78003448      -2.21963861
Zn       0.02241000       4.48619000       3.11340000      -0.29228075      -0.70658059       0.18752307
Zn       2.76714000       4.30766000       1.12673000       0.81039573       0.71964871      -0.76824818
Zn       3.21922000       1.48737000       7.25819000      -0.63401069      -0.64882244       0.32613310
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.88876449 magmom=7.9998396 free_energy=-157.89899626 stress="-0.03816030198934732 0.008397253882834839 -0.010783655313465425 0.008397253882834839 -0.03557632606169159 0.0022889809477864027 -0.010783655313465425 0.0022889809477864027 -0.03746465804127654" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84390000       5.89650000       8.48047000       1.22861400      -1.31352957       2.96431342
Cr       0.01541000       2.90785000       8.46900000       0.02084948       2.76239802       1.14546623
Cr       3.00128000       2.89773000       4.23687000       1.46218861       1.61892401       0.78631775
Cr       2.85980000       5.90824000       4.15501000       2.40571633      -1.09173296       1.10428635
O        0.10212000       0.12527000       2.02952000      -0.18134546       0.53298025      -0.86768475
O        0.05626000       5.69922000       6.66568000      -1.39570442       3.02478582      -1.61816116
O        5.73486000       3.00232000       1.95276000       0.41201159      -1.59326528      -0.90626502
O        5.78302000       3.12105000       6.60394000       0.00061301      -1.25696714      -0.71605854
O        2.95601000       3.13898000       6.08720000      -0.29204404      -1.06602363       0.78371887
O        2.82838000       2.80898000       2.30386000       0.54391716       0.62979629       0.10349947
O        2.91996000       5.89532000       6.13519000      -0.16406471      -0.00665455       0.22629863
O        2.97433000       5.85662000       2.36176000      -0.29054442       0.53980274      -1.29277442
O        1.60504000       4.37624000       4.26046000       0.55947451       0.11615971      -1.32813988
O        4.28979000       1.52658000       4.32208000       0.44493849      -0.31120970       0.01978639
O        4.21794000       4.51982000       4.17103000       0.20405882      -0.49742067       0.62163790
O        1.80739000       1.46466000       4.23667000      -3.32613714      -0.04757312       0.94942467
O        4.64034000       1.47649000       0.01098000      -1.20778811      -0.14348288       0.52201444
O        1.37431000       4.46917000       8.39010000      -0.94480905      -0.49504191      -0.16064210
O        1.23450000       1.55598000       8.43451000       1.61027771      -0.85397051      -0.53150648
O        4.67296000       4.41279000       0.16329000      -1.17511594       0.24985159      -0.59485910
Zn       4.32862000       1.45259000       2.27094000       1.67947570      -0.17721946      -0.91084535
Zn       1.28881000       4.48350000       6.09271000       2.19251629      -1.32397344       1.74985986
Zn       1.45231000       1.57821000       1.99765000      -1.16525668      -1.01365394       0.53233345
Zn       4.36680000       4.55730000       6.36468000      -0.91242679      -0.65429884      -0.30499218
Zn       0.25250000       1.43974000       5.61364000      -0.64695881       0.44067154      -0.79056804
Zn       0.07072000       4.41596000       3.18182000      -1.10288617       0.71857625      -0.71509036
Zn       2.74753000       4.31338000       1.10474000       1.36525286       0.54856472       0.37394933
Zn       3.13622000       1.42840000       7.41250000      -1.32482279       0.66350665      -1.14531937
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.95622428 magmom=8.0000658 free_energy=-157.97306667 stress="-0.03626729895795519 0.017669479470911527 -0.0018997789135633356 0.017669479470911527 -0.027922870081365757 -0.003902781927299485 -0.0018997789135633356 -0.003902781927299485 -0.041093829672239846" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73569000       5.84478000       0.10492000       0.51515925       0.52451191      -3.33057574
Cr       0.10159000       2.96616000       0.02671000      -1.70222484      -0.61919577      -0.77469862
Cr       3.09031000       2.99365000       4.21944000      -0.80347133      -1.28353545      -0.24888238
Cr       2.89574000       0.06742000       4.17706000       0.61777812      -0.49614055       0.79419970
O        5.86224000       0.08951000       1.79350000       0.38077755      -0.53144021       3.64205615
O        0.04237000       5.90068000       6.66384000      -0.60687824      -1.80159235       0.25251668
O        0.05342000       2.82262000       1.87709000      -1.49607749       1.51712114       0.98208854
O        5.85874000       2.93498000       6.63215000      -0.74174365       2.29224042       0.15823483
O        2.87372000       3.00234000       6.01441000       0.47061840       0.34198898       1.25001150
O        2.94184000       2.79682000       2.25042000      -0.40010487       1.67491885       0.66782071
O        2.91064000       5.82919000       6.27561000      -0.17053969      -0.45071393      -1.21885158
O        2.87754000       0.09963000       2.23690000      -0.70444078      -0.68405170       0.00772395
O        1.69921000       4.32650000       4.05349000      -0.10101947       1.05584390       0.83601405
O        4.29252000       1.54470000       4.20311000       0.45740816      -0.20496330       0.88185194
O        4.27690000       4.53997000       4.20117000       0.60469227      -0.43091934      -0.03079084
O        1.63989000       1.46616000       4.37325000       0.97367538       0.46577777      -2.18660490
O        4.53785000       1.49733000       0.08824000       0.76769515      -0.06353406      -0.05552422
O        1.23289000       4.39933000       8.45811000       0.59347559       0.40559392       0.29610707
O        1.37712000       1.52046000       8.44785000      -0.90044086      -0.43030148       0.40539012
O        4.54120000       4.37181000       0.11051000      -0.12546156       0.41091851      -0.63970785
Zn       4.27278000       1.43975000       2.24178000       2.11128623      -0.21342810      -1.59294546
Zn       1.36279000       4.44410000       6.07073000       0.08194844       0.11966211       1.16038094
Zn       1.42716000       1.60019000       2.00270000       1.28337955      -1.91073229       0.79636402
Zn       4.38107000       4.53532000       6.31966000       0.23883810      -0.55034413       0.56702087
Zn       0.31600000       1.47201000       5.59985000      -1.19753988      -0.13919094      -0.58740038
Zn       0.04994000       4.38062000       3.19170000      -0.83414316       0.06499811      -1.29264010
Zn       2.80044000       4.34753000       1.09702000       0.61269843       0.57060294       0.30242623
Zn       2.99531000       1.41061000       7.48734000       0.07465523       0.36590501      -1.04158525
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.55077471 magmom=7.9997549 free_energy=-158.55554483 stress="-0.01807383467219796 0.006358240426023324 0.007737317614714754 0.006358240426023324 -0.03009740943911794 -0.00552582130775279 0.007737317614714754 -0.00552582130775279 -0.020822462846413294" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67347000       5.81149000       0.10763000       1.82359643       1.43613192      -0.16121726
Cr       0.07529000       2.98509000       0.04589000      -1.77132148      -0.54119710      -0.21037300
Cr       3.12514000       3.03580000       4.21207000      -1.17319351      -0.57611765       0.35107794
Cr       2.98733000       0.10743000       4.22358000       0.19611248      -0.27000144      -0.70806323
O        5.78790000       5.87552000       2.01177000      -0.39072564       0.88925652      -1.11972123
O        5.75645000       5.87161000       6.69261000       1.04316071       0.23128416      -0.68311012
O        5.86722000       2.88949000       1.93116000       0.15163426      -0.71041408      -0.09618436
O        5.82755000       3.12960000       6.66807000       0.62103306      -1.02829974      -1.25677361
O        2.90463000       2.90181000       6.12189000      -0.09745170       0.40290079      -0.03815626
O        3.05066000       3.06717000       2.38038000       0.16258537      -1.94117543      -0.30581356
O        2.85691000       5.73181000       6.11552000       0.19314294       1.37330171       0.50605298
O        2.68519000       0.11282000       2.23608000       2.07205568      -0.13195504       0.43346721
O        1.83897000       4.50945000       4.02675000      -1.73499950      -0.55185154       1.19660623
O        4.31920000       1.45553000       4.28020000       0.10916913      -0.04433381      -0.03805209
O        4.34299000       4.47682000       4.23625000       0.06561130       0.16536180       0.58877441
O        1.65651000       1.51975000       4.12651000       0.02839972       0.58003207       0.87705907
O        4.60274000       1.45604000       0.12011000      -1.49575539       0.61715066      -0.87144183
O        1.15694000       4.45410000       0.06166000       1.35087249      -0.14696066       0.28117959
O        1.27025000       1.44380000       0.02797000      -0.06316398      -0.01909614       0.05971459
O        4.44738000       4.42086000       8.42353000      -0.39364618      -0.54537745       0.69465787
Zn       4.32749000       1.42215000       2.13326000       0.15106128       0.12170520       0.14819870
Zn       1.45274000       4.39538000       6.11953000      -0.86140838      -0.24631965       0.72601165
Zn       1.44167000       1.52676000       2.05310000      -0.63497216       0.26803557       0.50213822
Zn       4.40040000       4.47847000       6.30495000      -0.40728097      -0.41678030       0.31671069
Zn       0.31147000       1.50116000       5.56256000      -0.60272694      -0.01441878      -0.23063029
Zn       5.86865000       4.35376000       3.12478000       1.06706076       0.21054719       0.24029058
Zn       2.89053000       4.41799000       1.10870000      -0.32623548       0.93282249      -0.33270142
Zn       2.86428000       1.41584000       7.48828000       0.91738569      -0.04423125      -0.86970145
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.31467124 magmom=8.0002235 free_energy=-158.33032111 stress="-0.015956640615086923 -0.007536984414346537 0.00832470736799307 -0.007536984414346537 -0.02880563357425319 -0.01126379609820356 0.00832470736799307 -0.01126379609820356 -0.03675496931829902" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70557000       5.82209000       0.05079000       1.09614720       0.91889089      -0.30446567
Cr       5.81631000       2.96532000       0.04357000      -0.61626145       0.61655237      -0.94467028
Cr       3.08544000       3.02000000       4.23721000      -0.16241092       0.57244414       0.90756067
Cr       3.07753000       0.14737000       4.22805000      -0.24552457      -1.30617087      -0.20413112
O        5.65984000       0.03951000       2.08148000       1.15170733      -0.46435908      -1.24354289
O        5.75200000       5.84280000       6.67623000       0.78753105       0.52133499      -0.48330420
O        5.74581000       2.86323000       1.93288000       0.87247174      -0.46973439       0.28856219
O        0.05289000       3.17501000       6.55259000       0.16069117      -1.47012603       0.23100440
O        2.96099000       2.90641000       6.19669000      -0.28625837       0.54844562      -0.49740717
O        3.18015000       3.03438000       2.47126000      -0.26387531      -0.29424249      -1.90547019
O        2.81623000       5.89637000       6.04424000      -0.19407054      -0.16289192       1.48471431
O        2.89388000       0.08578000       2.34437000       0.26658246       0.40935914      -0.00611787
O        1.72830000       4.57315000       4.23750000      -0.38410793      -0.94067592      -0.83048245
O        4.34837000       1.43354000       4.39366000       0.60996514       0.80796558      -0.24134170
O        4.36472000       4.44104000       4.35313000      -0.10938508       0.51310408      -0.54006673
O        1.79405000       1.63358000       4.01258000      -1.46097393      -0.42776907       2.35304998
O        4.47620000       1.46235000       8.44922000      -0.70388414      -0.16265388       0.18347224
O        1.28284000       4.55630000       0.19551000      -1.40614576      -0.68934353      -0.61338159
O        1.04340000       1.41065000       0.12082000       2.79439069       0.12444765      -0.47165214
O        4.37813000       4.43130000       8.36723000       0.74517629      -0.45443396       0.37206869
Zn       4.40155000       1.40934000       2.01650000      -1.26342349       1.14072255       0.63530735
Zn       1.51327000       4.33786000       6.22230000      -0.09393102       0.99972782       0.63514389
Zn       1.43944000       1.44109000       2.12947000      -0.87750763      -0.04143392      -0.76793561
Zn       4.39600000       4.39291000       6.30571000      -0.32878922       0.32605904       0.68605843
Zn       0.25494000       1.53252000       5.51113000      -0.33833692      -0.44246918      -0.34996472
Zn       5.85191000       4.33272000       3.06937000       0.71032662       0.62406903       1.04096226
Zn       2.97485000       4.54326000       1.11829000      -0.37997072      -0.66364500       0.46157996
Zn       2.77432000       1.41719000       7.42951000      -0.08013269      -0.13317364       0.12444996
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.69085943 magmom=7.9998616 free_energy=-157.69548711 stress="-0.017051061665323233 -0.004224848017455231 0.0126665764913401 -0.004224848017455231 -0.03247385578128142 -0.013451224147334656 0.0126665764913401 -0.013451224147334656 -0.03790335406946415" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82037000       5.86537000       8.45895000       0.46389988       0.98005481      -1.11697064
Cr       5.64634000       2.97074000       8.49312000       2.39935132      -1.57447131      -0.73574090
Cr       3.01930000       3.02489000       4.29038000      -0.43472058       0.07193222      -1.68687338
Cr       3.15213000       0.13599000       4.25728000      -1.33094640       0.12068049       3.03317232
O        5.77125000       0.05043000       1.82400000       0.23276379      -0.78601471       1.64329655
O        0.05690000       0.00030000       6.62541000      -0.68930498      -1.31732669      -0.12354565
O        5.83097000       2.77554000       1.83494000       0.47419075       1.16729719       0.89146711
O        0.19739000       2.95338000       6.60761000      -0.93709615       1.56591225       1.47007050
O        2.97815000       3.01748000       6.15888000       0.12350917      -0.42967288       0.77216053
O        3.19836000       2.90822000       2.32479000      -1.42848207       0.66929855       0.75733241
O        2.78520000       0.10712000       6.11630000       0.47055463      -2.52650584      -0.74617826
O        3.20756000       0.08291000       2.47664000      -1.99745239      -0.06080605      -1.63128285
O        1.58632000       4.40960000       4.30781000       0.83676055       0.31984303      -1.12601239
O        4.38495000       1.55026000       4.44814000      -0.63083421      -0.00829244      -0.86591109
O        4.30928000       4.51666000       4.35352000       0.94256482      -0.11209421      -0.49602522
O        1.70690000       1.64877000       4.33744000       0.40697670      -1.19742632      -2.23559652
O        4.32166000       1.52497000       8.31390000       1.59959320      -0.38812229       1.10351489
O        1.17917000       4.47987000       0.20033000       0.91391641      -0.34129484      -0.58939874
O        1.17348000       1.44834000       0.07663000       0.18819553       0.20572722       0.28421062
O        4.49446000       4.37982000       8.42573000      -1.06953691       0.97191721      -0.34984644
Zn       4.41391000       1.45271000       1.92259000      -0.48922224       0.63059515       0.20582643
Zn       1.55913000       4.32898000       6.37136000      -0.80745132       1.53414477       0.21847326
Zn       1.39294000       1.36176000       2.18705000       0.93988520       0.63228129       0.31518799
Zn       4.37557000       4.31793000       6.33487000       1.35506198       1.21118340       0.45646271
Zn       0.17492000       1.53048000       5.43056000      -0.34874438      -1.10144064      -0.20148305
Zn       5.87776000       4.33858000       3.07066000       0.13488194       0.24814438       0.20435617
Zn       3.03229000       4.64263000       1.15736000      -1.08125978      -1.63754715       0.18049058
Zn       2.67356000       1.42774000       7.36414000      -0.23705446       1.15200341       0.36884304
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.81061474 magmom=7.9998839 free_energy=-157.8112386 stress="-0.02097802279951981 0.0018500709419414345 0.01956434247826468 0.0018500709419414345 -0.02746199387058239 -0.0042648723001513416 0.01956434247826468 -0.0042648723001513416 -0.05198769930147267" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08275000       0.03346000       8.35377000      -0.80733295      -1.44342139       2.39439732
Cr       5.62228000       2.90422000       8.45546000       2.47944296       1.60912983       3.69516064
Cr       2.93143000       3.03113000       4.24081000       0.15437565       0.16861303      -1.14577722
Cr       3.15864000       0.12689000       4.40401000      -0.73629385      -0.03634823      -3.20391917
O        0.09514000       5.79837000       1.77303000      -1.01198126       1.40907795       0.43427910
O        0.12454000       5.77402000       6.54881000      -0.76213987       0.70579499      -1.29980503
O        0.11700000       2.89045000       1.84911000      -1.05528909      -1.10030930      -0.00508873
O        0.12608000       2.95789000       6.79146000       0.08705769      -0.30073323      -4.32489119
O        2.98385000       3.03740000       6.20609000      -0.34440691      -0.78521572      -0.28103971
O        2.94976000       2.91027000       2.33665000       0.44441825      -0.02052237       0.05484177
O        2.87972000       5.74782000       6.10676000       0.50333847       1.18470364       2.34215545
O        3.11383000       0.12340000       2.45674000      -0.68733184       0.63875779       0.05047771
O        1.63567000       4.29176000       4.16749000       0.28112834       1.04126854       0.79544597
O        4.28092000       1.62656000       4.34947000       0.69001431      -0.47182474       0.28056229
O        4.34309000       4.57108000       4.24560000       0.42425732      -1.22235857       0.78988552
O        1.71132000       1.46338000       4.30216000      -0.51766677       0.36859517       0.00338822
O        4.46702000       1.52074000       8.36196000      -1.04936796      -1.33955008      -0.39584948
O        1.19868000       4.37162000       0.04521000       1.58885180       0.58361558      -0.17504600
O        1.28259000       1.47077000       0.08283000      -0.78196393      -0.25339672       0.21119045
O        4.51659000       4.49618000       8.43340000      -0.43710914      -0.00205604      -0.09729825
Zn       4.38408000       1.54156000       1.85624000      -0.14512151      -0.19985326       1.17973274
Zn       1.56536000       4.39060000       6.52751000      -0.33254687      -0.60401760      -0.06127013
Zn       1.39100000       1.32095000       2.25245000       0.61743623       0.64431505      -0.05014220
Zn       4.42167000       4.30226000       6.39016000       0.77340195       0.71301738      -0.35037166
Zn       0.07690000       1.47878000       5.34902000      -0.00443570      -0.06976525       0.42715745
Zn       0.03421000       4.35956000       3.08165000      -0.23625498       0.25792140      -0.13417618
Zn       3.02575000       4.64422000       1.20531000      -0.88231826      -1.49707193      -0.26991208
Zn       2.58927000       1.48615000       7.30441000       1.74783792       0.02163409      -0.86408760
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.67202035 magmom=7.9999656 free_energy=-157.6880846 stress="-0.011245458662980386 0.007546036150473331 0.00515421848801952 0.007546036150473331 -0.0247194885169554 -0.001387095312182451 0.00515421848801952 -0.001387095312182451 -0.03284627636354036" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16026000       0.01298000       8.38222000      -2.87554849      -1.12975133       0.28182004
Cr       5.75519000       2.90746000       0.05546000       0.77454554       0.92937074      -2.99784068
Cr       2.86988000       3.03371000       4.13235000       1.64319205      -0.58260033       2.27912490
Cr       3.11724000       0.09453000       4.41622000      -0.36137091      -1.46277446      -0.61647505
O        0.08592000       5.90115000       1.82512000      -0.77309263       0.01544645       0.22530715
O        0.04025000       5.74429000       6.32705000       0.76454220      -0.06321141       1.76708883
O        0.04960000       2.84708000       1.85111000      -0.43490225      -0.03627217       2.15001834
O        0.02099000       2.92443000       6.46383000       0.42563056       0.72320017       1.46792475
O        2.93713000       2.97308000       6.16059000       0.18632567       1.35942310      -1.03830747
O        2.77984000       2.94747000       2.35179000       0.89378781      -0.32721178      -1.70359351
O        3.08617000       5.72887000       6.35005000      -0.68257000       0.80369002      -1.25122399
O        2.93906000       0.22403000       2.41876000       1.58161802      -1.29602760      -0.47935648
O        1.73469000       4.38559000       4.17968000      -0.79959158       1.44065237       0.42031584
O        4.23511000       1.58750000       4.26907000       0.15254917      -0.10108636      -0.28301397
O        4.35797000       4.43634000       4.25049000      -0.49256336      -0.14416302      -0.14799518
O        1.70805000       1.37385000       4.24389000      -1.20828035       1.33760095       1.27785833
O        4.55587000       1.35637000       8.35865000      -0.21028419       0.91544032       0.30783772
O        1.42076000       4.41097000       8.45589000      -0.64325719      -0.15086320       2.21602754
O        1.25404000       1.47552000       0.12054000       1.19954858       0.53017263      -0.97142294
O        4.51409000       4.54776000       8.46370000       1.09043976      -1.18804110       0.49112757
Zn       4.34485000       1.61170000       1.85552000      -0.58533315      -1.07807572       0.71555155
Zn       1.55599000       4.42749000       6.63534000       0.45885947      -0.75038514      -2.91585514
Zn       1.41693000       1.32007000       2.30167000      -0.84678996       1.05987184      -0.89401324
Zn       4.50637000       4.32405000       6.42509000      -0.42481563      -0.35171779      -0.67820542
Zn       5.85896000       1.42340000       5.29559000       0.41495963       0.27043661      -0.17230212
Zn       0.06373000       4.39634000       3.08600000      -0.27820876       0.21646591       0.11532347
Zn       2.97171000       4.56938000       1.24193000       0.01101727       0.16636539      -0.45901029
Zn       2.59182000       1.53489000       7.21785000       1.01959270      -1.10595508       0.89328943
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96119599 magmom=7.9991945 free_energy=-157.96960426 stress="-0.034697801920391125 -0.004401438030270876 0.0011769208809565973 -0.004401438030270876 -0.032463814784682694 -0.0011567814783582193 0.0011769208809565973 -0.0011567814783582193 -0.009498999581207722" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07085000       5.82870000       8.46982000      -0.43070069       2.53305858       0.51272030
Cr       0.07242000       2.95380000       0.02985000      -0.17483367      -1.94519759       0.12424865
Cr       2.89620000       3.01202000       4.12391000      -0.24978150      -0.63093426      -0.44078217
Cr       3.04207000       5.89737000       4.38337000      -0.16801967       1.50215746      -0.49260592
O        5.79480000       0.12101000       1.86520000       0.77102634      -0.69518879       0.67306511
O        0.09242000       5.75827000       6.49837000       0.47203952       0.15702153       0.48066050
O        5.75700000       2.82470000       2.03625000       1.29248950       0.41118601      -0.70833806
O        0.00921000       2.98348000       6.44016000       0.91637560      -0.34341907       1.18456250
O        2.89898000       3.12845000       5.91947000       0.13115720      -0.43403049       3.48635201
O        2.80117000       2.90994000       2.22465000      -0.36394889      -0.74635943       0.87360342
O        3.19366000       0.00242000       6.25900000      -0.11353076      -1.34943703      -0.53452465
O        3.06320000       0.11383000       2.34965000      -0.72254144       0.46559043       0.19994137
O        1.73371000       4.69447000       4.26273000      -1.73409446      -1.81197525      -1.00710741
O        4.16308000       1.47416000       4.13137000       0.86723074       0.34789070       0.36343629
O        4.20345000       4.29984000       4.20276000       1.63650304       1.24009847      -0.41960239
O        1.62290000       1.51286000       4.41631000       0.57086006      -0.18476272      -1.16707308
O        4.70687000       1.37422000       8.36744000      -0.87359023       0.76452849      -0.00622561
O        1.40892000       4.47156000       0.21498000      -0.84005109      -0.53835508      -1.92755127
O        1.33560000       1.54409000       8.46124000      -0.06933876      -0.32655443       0.50327155
O        4.74647000       4.34091000       0.10422000      -1.75351370       0.27755509      -0.33805916
Zn       4.27012000       1.62230000       1.90547000       0.10135764      -1.06875382       0.06925191
Zn       1.56773000       4.42340000       6.60684000       0.28481982      -0.01751124      -0.96163709
Zn       1.40818000       1.36589000       2.30763000      -0.27955974       0.11547521      -0.23219799
Zn       4.57210000       4.33559000       6.42832000      -1.36596717       0.50899499      -0.69192306
Zn       5.76879000       1.37817000       5.24805000      -0.07256510       0.35538594       0.73753305
Zn       0.07938000       4.45414000       3.09085000      -0.47769544       0.20401011       0.01660676
Zn       2.92658000       4.49701000       1.26429000       1.48605789       0.51570650      -0.23237018
Zn       2.65741000       1.54628000       7.15271000       1.15981497       0.69381970      -0.06525534
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.50271541 magmom=7.9996524 free_energy=-157.51514361 stress="-0.032743107388376144 -0.0066537336905322046 -0.005256616873984035 -0.0066537336905322046 -0.04069307703257182 0.0044427918605164565 -0.005256616873984035 0.0044427918605164565 -0.037852877175125484" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79010000       5.83788000       0.11562000       0.69814356       0.04260875      -0.20945445
Cr       0.24602000       2.89836000       8.48743000      -2.03831305      -0.63829461       1.68346747
Cr       2.92860000       2.96020000       4.13119000      -0.18442198       1.12473950       1.73978065
Cr       2.95372000       5.84400000       4.29082000      -0.65303250       1.24581556      -1.62114195
O        5.76223000       0.13584000       1.95408000       0.55369440       0.57416275      -0.07704755
O        0.25206000       5.81371000       6.79546000      -0.79419902       0.39046867      -2.16666235
O        5.82217000       2.87023000       2.09331000       0.45603013      -0.63044661      -0.93260812
O        0.16063000       3.01063000       6.67065000      -0.61634351      -0.21403442      -1.98641738
O        2.94892000       3.21567000       6.15359000       1.19869437      -0.62846612      -0.40174765
O        2.76550000       2.79315000       2.28521000      -0.08096872       1.01226614      -0.76465395
O        3.25501000       5.89352000       6.03778000       0.06420201       0.04825165       2.16537392
O        3.06326000       0.04620000       2.35785000      -1.42321171       0.61584953      -0.15063390
O        1.50297000       4.70535000       4.19304000       1.81921586      -1.05076743       1.20714036
O        4.16307000       1.44829000       4.09600000       0.99912878       0.37215276       0.66598615
O        4.23419000       4.40982000       4.09650000       0.17936701      -0.25323663       0.71976404
O        1.64580000       1.60128000       4.42387000      -0.95773204      -1.40293281      -0.21785003
O        4.76977000       1.56680000       8.38733000      -1.81145093      -0.64496518       0.41829552
O        1.26216000       4.43424000       0.19446000       1.86602816       0.21665218       0.28018981
O        1.40735000       1.50194000       8.40126000       0.55255943      -0.74584572       1.14508134
O        4.71554000       4.25877000       0.18026000      -1.37634203       1.43280904      -0.56537700
Zn       4.21048000       1.57508000       1.95682000       1.75677830      -0.00607847      -0.53966679
Zn       1.58954000       4.41947000       6.51647000      -0.35620203       0.99905555      -0.28358590
Zn       1.37328000       1.42569000       2.29391000      -0.55769893      -0.30352213      -0.07860324
Zn       4.57645000       4.36221000       6.39707000      -0.01635062       0.00872351      -0.13290468
Zn       5.68461000       1.35425000       5.23855000       1.15941518       0.32642525       1.13154689
Zn       0.06675000       4.52061000       3.09090000      -1.43925993      -0.81230377      -0.64287785
Zn       2.94769000       4.44440000       1.27086000       0.21350980      -0.51381199      -0.79283929
Zn       2.78830000       1.58242000       7.08648000       0.78876001      -0.56527495       0.40744589
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.69538113 magmom=8.0000297 free_energy=-157.7102054 stress="-0.011109172334016872 -0.0001691243315388665 -0.0012875682451101713 -0.0001691243315388665 -0.0342777399551479 0.014338599016960517 -0.0012875682451101713 0.014338599016960517 -0.02720096784225901" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66394000       5.88332000       0.22723000       1.91484224      -1.13185894      -3.75047831
Cr       0.31302000       2.78000000       0.03760000      -0.51352744       0.94795793      -0.62961502
Cr       2.95147000       2.95383000       4.21293000      -0.54632550       1.07705221       1.67857912
Cr       2.85769000       5.85048000       4.12857000       0.59417945       0.90408258       3.12214682
O        5.85032000       0.18002000       2.00536000      -1.05374455      -0.34597857       0.49367100
O        0.22744000       0.01406000       6.72606000      -0.82706285      -0.71232042       0.15542135
O        0.07705000       2.85844000       1.89718000      -1.54661050       1.23401972       0.70481666
O        0.20831000       2.95390000       6.67541000      -0.51615027       0.28449886      -0.62695127
O        3.17392000       3.20514000       6.32795000      -1.52277191       0.08970235      -1.69072370
O        2.73969000       2.87536000       2.35633000       0.80156543      -0.36260006      -0.46412709
O        3.25931000       5.86210000       6.09702000      -0.96335964       0.09030533      -0.49246830
O        2.77765000       0.09042000       2.36082000       0.64730984      -0.19393268      -1.39334980
O        1.56582000       4.46318000       4.31744000       0.14132198       0.09685314      -0.36286634
O        4.22296000       1.55994000       4.18124000      -0.04097327      -1.07100739      -0.98712353
O        4.24638000       4.50363000       4.12824000       0.19013066      -0.57957953      -0.07067678
O        1.62444000       1.47531000       4.36440000      -0.56615564      -0.33465945       0.09433546
O        4.59264000       1.59714000       8.47176000       0.00732355      -0.75383217       0.39286921
O        1.32923000       4.39497000       0.14849000      -0.42242638       0.14109252      -0.23519736
O        1.50593000       1.40386000       0.09281000      -0.58409819       0.38076412      -0.60670495
O        4.46405000       4.50555000       0.12452000       1.35386919       0.27438550      -0.46599011
Zn       4.23261000       1.52647000       1.98526000       0.04454553       0.79190860       0.33055036
Zn       1.60228000       4.46470000       6.40724000       0.00716363       0.48203069       0.68387897
Zn       1.31726000       1.47390000       2.27458000       1.23294181       0.46402961       0.66990236
Zn       4.58355000       4.40530000       6.36152000       1.62185780       0.91180873       0.21136066
Zn       5.66620000       1.34576000       5.30762000       1.56695592       0.22987738       1.29772215
Zn       5.87326000       4.53945000       3.05612000       0.17573724      -1.57653030       0.57033032
Zn       2.98456000       4.37541000       1.24138000      -1.10936314       0.33535995      -0.25568084
Zn       2.96027000       1.57500000       7.04849000      -0.08717497      -1.67342971       1.62636899
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.33226874 magmom=7.9997793 free_energy=-157.33422025 stress="-0.024714161626093804 0.012271874676452651 0.004345069170041905 0.012271874676452651 -0.06168368881244382 0.004269840635038182 0.004345069170041905 0.004269840635038182 -0.04278666186364065" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66248000       0.00669000       0.12438000       2.39514103      -0.04281808      -0.35103856
Cr       0.35903000       2.70064000       0.03116000      -2.32113630       2.73739472      -1.50106519
Cr       2.96540000       2.99031000       4.35795000       0.55027923      -1.68060531      -1.78750091
Cr       2.81196000       5.88576000       4.11403000       1.69441231       0.11780474       0.38858552
O        5.73737000       0.16773000       2.05583000       0.19098078       0.23527360      -0.41278028
O        0.02741000       5.86687000       6.67132000       0.87661582      -0.01769828       0.19318874
O        5.79333000       3.03548000       1.77619000      -0.32434817      -0.75993146       0.76942064
O        0.13705000       2.92016000       6.65900000      -0.10167682       0.32906093       0.19242897
O        3.15122000       3.14997000       6.14041000       0.20507843      -0.69316820       1.87544674
O        2.87117000       2.92440000       2.44912000      -0.56238232      -0.64688675      -0.55872433
O        3.05589000       5.85734000       6.06245000      -0.06165473      -0.30965100      -0.03907625
O        2.63671000       0.07352000       2.22936000       1.19993201      -0.54495986       0.93126881
O        1.70580000       4.26424000       4.38061000      -2.87620250       1.88265777      -1.63259400
O        4.20477000       1.57450000       4.13714000       0.52810664      -1.03774789       0.57740662
O        4.19877000       4.46290000       4.17264000       0.75020328       0.47380396       0.04647361
O        1.58125000       1.35244000       4.35244000      -0.70826640       1.07140555       0.18993782
O        4.48279000       1.46409000       0.09024000       0.83643540       0.71986375      -1.24456225
O        1.26431000       4.32175000       0.05717000       0.84964997       0.94111348      -0.40574385
O        1.48515000       1.43725000       0.17702000       1.06443489      -1.77122543      -1.04611144
O        4.40165000       4.78694000       8.48255000      -1.30173256      -2.24444537       0.05012180
Zn       4.26104000       1.51015000       2.03312000      -0.62999890       0.32755378       0.91031403
Zn       1.60945000       4.54411000       6.34148000      -0.89720768      -0.12383809       1.85528399
Zn       1.30711000       1.53984000       2.28358000       0.01434836       0.51993780       0.58834006
Zn       4.65862000       4.49008000       6.34176000      -1.00654227      -0.92624939      -0.37661997
Zn       5.72379000       1.35426000       5.44065000       0.18396806       0.98875356      -0.86982455
Zn       5.79700000       4.47705000       3.03630000       0.36627833      -0.45380231       0.71227932
Zn       2.97680000       4.32885000       1.19318000      -0.84667471       0.64903368      -0.21177794
Zn       3.12369000       1.48865000       7.08866000      -0.06804120       0.25937008       1.15692289
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.48972858 magmom=7.9999554 free_energy=-157.5058047 stress="-0.0009424969010258074 -0.010314695898975386 0.0014773341336226295 -0.010314695898975386 -0.03179843115209187 0.00482917868701433 0.0014773341336226295 0.00482917868701433 -0.0530470789653405" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77046000       0.03510000       0.00393000      -0.21095919      -1.76152759       2.26402906
Cr       0.30948000       2.72950000       8.44304000      -0.92061953      -0.06621325       1.26233443
Cr       2.99299000       2.96156000       4.38566000      -1.79600040      -0.62651685      -0.76601980
Cr       2.84751000       0.00850000       4.13588000      -0.57237095      -0.84528976       0.36210876
O        5.65171000       0.15798000       1.93820000       1.10944436      -0.05679331       0.38976936
O        0.05350000       5.85704000       6.68115000       0.60774381       0.40527105      -1.81695371
O        5.58494000       3.03632000       1.71086000       1.07431111      -0.73017798       0.04684324
O        0.03806000       2.94538000       6.72212000      -0.13397269       0.43208724      -1.89591713
O        3.05808000       2.97532000       6.22234000      -0.18660969       1.41484772      -0.49143584
O        2.89813000       2.84959000       2.45019000      -0.66401422       0.35390288      -0.72261679
O        2.88640000       5.85077000       6.00184000       1.30264634       0.56966520       0.53679720
O        2.75436000       5.89098000       2.30977000       0.19225245       0.72269201      -0.04242741
O        1.44730000       4.38383000       4.16124000       1.63231908      -0.07698970       1.27692795
O        4.23522000       1.39275000       4.22410000      -0.00547272       0.74656499       0.45533554
O        4.23448000       4.43829000       4.25152000      -0.23320969       0.20842411       0.48436911
O        1.47420000       1.44553000       4.35408000       1.02805372       0.35108626      -0.66372951
O        4.61215000       1.50078000       8.47240000       0.26503546       0.46870537       0.32052947
O        1.23276000       4.29869000       8.39658000       1.12375897       1.18424541       0.91266265
O        1.50705000       1.37331000       0.00637000      -0.44347328       0.28551903       0.22807887
O        4.25315000       4.73278000       8.33697000       1.09884079       0.01206207       0.01624590
Zn       4.25433000       1.50931000       2.12523000       0.28667444      -0.39789367      -0.48461599
Zn       1.57458000       4.60747000       6.36166000      -0.58874351      -1.75178772       0.40445972
Zn       1.30751000       1.62863000       2.33123000      -0.73006816      -0.68641034      -0.20063518
Zn       4.67333000       4.52717000       6.30185000      -2.12408307      -1.29328782      -0.32708359
Zn       5.79792000       1.40964000       5.53000000       0.00743119       0.60537857      -1.31309228
Zn       5.74726000       4.39646000       3.05995000       0.34715959       0.83811674      -0.44758003
Zn       2.92798000       4.31569000       1.13860000      -0.29929417       0.21246245      -0.11404837
Zn       3.27687000       1.39780000       7.18800000      -1.16678005      -0.51814313       0.32566437
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.24032058 magmom=7.9997997 free_energy=-157.25476457 stress="-0.025057644162822627 -0.022190914059304692 -0.0036007636143881496 -0.022190914059304692 -0.040721130094522974 -0.000908118749900061 -0.0036007636143881496 -0.000908118749900061 -0.059669636180475716" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85957000       5.87261000       8.48838000       0.15132659      -0.37134764      -0.81616582
Cr       0.22344000       2.78787000       8.39266000       1.31425827       2.01436932      -1.06640927
Cr       2.93415000       2.90465000       4.34469000      -0.34867426       1.23524619       0.39940557
Cr       2.86210000       5.90854000       4.19578000      -0.89250975      -0.71252775       0.53263559
O        5.81042000       0.11110000       1.78230000       0.18880629      -0.19413846       1.84536102
O        0.22967000       0.02855000       6.56719000      -1.15245303      -1.00062902       0.57936484
O        5.62652000       2.86968000       1.64414000       0.36708065       1.17438764       2.59029785
O        5.82668000       3.06382000       6.58625000       0.80856275       0.57586409      -0.07750372
O        2.90404000       3.01370000       6.25359000      -0.08984046       0.18785659      -0.18075222
O        2.80359000       2.84711000       2.32427000       0.82383264       0.41816298      -0.19050880
O        2.96179000       0.01261000       6.01614000      -0.14237336      -0.84371270       1.04670148
O        2.92883000       0.00311000       2.41971000       0.07922058       0.03138491      -1.81401484
O        1.47229000       4.54433000       4.15546000       0.61660117      -0.58147781       0.69091802
O        4.22224000       1.33567000       4.40527000       0.57925857       1.44182938      -1.23660703
O        4.18885000       4.41242000       4.36285000       0.69547327       0.06931349      -1.77321402
O        1.55976000       1.61168000       4.25665000      -0.80461809      -1.56504566       0.73842517
O        4.81656000       1.57077000       8.35426000      -2.40587160      -2.17857453       0.71725209
O        1.30466000       4.40785000       8.43596000       0.18654706      -0.06990664       0.46164975
O        1.39670000       1.41918000       8.33328000       0.56374798       0.03566973       0.63789582
O        4.37449000       4.70463000       8.23354000       0.50668869       0.11388667       1.23451268
Zn       4.25339000       1.48991000       2.21001000       0.54857967      -0.21964561      -0.59351820
Zn       1.52169000       4.57920000       6.39957000       1.03874413      -1.55152180      -0.47607694
Zn       1.27019000       1.68590000       2.37239000      -0.80637654      -1.00621440      -1.27155923
Zn       4.56232000       4.49001000       6.24445000      -0.79399331       0.18508388       0.60518629
Zn       5.87887000       1.51215000       5.53571000       0.08931126       0.37528601      -1.66953859
Zn       5.71402000       4.35489000       3.07073000       0.27104025       0.57677964      -0.34041616
Zn       2.86523000       4.32014000       1.07754000       0.65945642       0.70286525       0.06325583
Zn       3.37413000       1.28784000       7.30552000      -2.05182584       1.15675626      -0.63657717
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.70904521 magmom=7.999976 free_energy=-156.71495088 stress="-0.06804252389824911 0.003864529172138573 -0.011015410168192113 0.003864529172138573 -0.06259444006861394 -0.012280901278022194 -0.011015410168192113 -0.012280901278022194 -0.02850013437794386" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08162000       5.78485000       8.47443000      -0.68354164       3.78967873       1.00761550
Cr       0.18413000       2.91666000       8.30267000      -2.00730693      -0.54431986       2.53454857
Cr       2.85916000       2.90999000       4.33838000       1.49570963       1.49987444      -2.36526105
Cr       2.85231000       5.86401000       4.28225000       1.66679597       1.11216938      -2.49733816
O        0.16305000       0.02173000       1.89367000      -0.30524089       0.41904363      -0.01695132
O        0.14956000       5.86251000       6.53835000      -0.25215482       0.61900160      -0.37687611
O        5.76410000       2.90325000       1.92810000      -1.10334679      -0.25422578      -1.89375434
O        0.00782000       3.24336000       6.48194000      -0.62850076      -1.10246558      -0.12219757
O        2.74939000       3.08324000       6.10132000       1.31385754      -1.40787553       1.98009253
O        2.83275000       2.91555000       2.23545000      -0.19908239      -0.93012043       1.18868021
O        3.03252000       5.84063000       6.15573000      -0.41483209      -0.31665896      -0.14175348
O        3.07749000       0.03198000       2.29679000      -1.08479661      -0.27859673       0.92932848
O        1.66964000       4.54705000       4.29593000      -2.06243029      -1.38968923      -0.94172795
O        4.23139000       1.60362000       4.36594000       0.07178904      -0.75249808      -0.07899283
O        4.17257000       4.36254000       4.15991000      -0.00732540       0.38432416       1.07011051
O        1.59745000       1.52747000       4.28116000      -0.51673991      -0.99245022       0.05614677
O        4.80704000       1.38803000       8.41653000      -0.40116526       1.63674178       0.88257465
O        1.31935000       4.47318000       0.07289000       0.81956241      -1.68198691      -1.55262233
O        1.32677000       1.57658000       8.29155000       1.73196277      -0.99774228       0.04974714
O        4.60736000       4.66244000       8.38496000      -1.24516200      -2.24827420       0.28725755
Zn       4.28774000       1.45744000       2.26882000       1.10324600       0.80035941      -1.18557326
Zn       1.51376000       4.47261000       6.41233000      -0.06573883       1.26941686      -0.00308541
Zn       1.19811000       1.68189000       2.34801000       1.75853887      -1.50507566      -0.55055569
Zn       4.39414000       4.45909000       6.21388000       0.72895373       0.08746882       0.24639848
Zn       0.08441000       1.63710000       5.45767000      -0.69393560      -1.15598031      -0.00005529
Zn       5.69070000       4.35227000       3.05444000       0.77318264       1.54980399       0.08894926
Zn       2.85004000       4.36834000       1.02487000       2.14221155       0.78589055       1.49422677
Zn       3.34900000       1.22437000       7.39051000      -1.93450994       1.60418642      -0.08893161
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.79552781 magmom=8.0001695 free_energy=-157.81009947 stress="-0.030564278478579083 0.016588576443419288 0.0029025219127701307 0.016588576443419288 -0.0369866904501519 -0.015006739043536044 0.0029025219127701307 -0.015006739043536044 -0.01483010344897925" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.15706000       5.87217000       0.01305000      -0.26838885       1.06558800      -0.53941831
Cr       0.05194000       3.00884000       8.34257000       0.15850511      -2.87531687       1.90130207
Cr       2.85927000       2.98423000       4.23553000      -0.22522535      -1.29844620       0.36845100
Cr       2.91061000       5.86522000       4.22356000      -0.16237069       0.38018888       0.01901374
O        0.30577000       5.89395000       1.94614000      -0.86690308       0.09974757      -0.49148865
O        5.82156000       5.87913000       6.53683000       0.15205714      -0.03272356       0.35899632
O        5.72417000       2.89388000       1.89336000       0.43383740      -0.02002071       0.00878495
O        5.84484000       3.19690000       6.46233000      -0.46692625       0.08021522       0.32537956
O        2.88217000       2.88352000       6.18556000       0.38052760       0.39491908      -0.15099641
O        2.83859000       2.84345000       2.38067000      -0.71960929       0.17578365      -0.89636313
O        2.95745000       5.72268000       6.23485000      -0.68808260       0.96880579      -0.58924716
O        3.01565000       0.01343000       2.37012000       0.13210238       0.37911094      -0.60256760
O        1.59014000       4.35663000       4.25136000      -0.67699825       0.40153874      -0.11881104
O        4.26130000       1.75258000       4.28963000       0.56542963      -2.06674327       0.12983634
O        4.11034000       4.39998000       4.10401000       1.30894474       0.36791292       0.88414805
O        1.61216000       1.25653000       4.31155000      -0.13315208       1.59720701      -0.55724806
O        4.80332000       1.43084000       0.14424000      -1.70643469      -0.26185960      -0.95140708
O        1.36684000       4.33827000       8.44137000       1.07278339       1.21878400       0.11568866
O        1.46042000       1.59251000       8.30615000      -1.19978503      -0.36333044       0.76126165
O        4.68504000       4.32949000       0.12341000      -0.57969260       1.23166126      -0.59941919
Zn       4.37361000       1.46282000       2.27106000       0.12777366       0.07031392      -1.06092805
Zn       1.51092000       4.41381000       6.40825000      -0.45158376       0.33330014      -0.44194009
Zn       1.20988000       1.60935000       2.28320000       1.81769977       0.12501542      -0.13518588
Zn       4.27193000       4.42505000       6.20690000       2.23194385      -0.94664624       0.76989971
Zn       0.13075000       1.70045000       5.37671000      -1.01271408      -1.63592890       0.28152736
Zn       5.71288000       4.42298000       3.04088000       0.71161235      -0.07368749       0.34185105
Zn       2.94509000       4.45138000       1.05432000       0.21689343      -0.59724333       0.86500727
Zn       3.20948000       1.25063000       7.45994000      -0.15224383       1.28185408       0.00387290
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.89134806 magmom=7.9998821 free_energy=-157.89926872 stress="-0.018748173079071312 0.004969747165592894 0.0022874350258400675 0.004969747165592894 -0.02211653398881003 -0.005323779856268891 0.0022874350258400675 -0.005323779856268891 -0.0461636015279446" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.19721000       0.11719000       8.48839000      -1.60971705      -2.98306241      -1.56104338
Cr       5.82411000       2.96253000       8.48141000       0.83674836       0.56808957      -0.42818251
Cr       2.88095000       2.98904000       4.17470000      -0.39440604      -1.79204342       2.10733097
Cr       2.95248000       5.89237000       4.17118000      -0.44114356       0.05735730       1.69869661
O        0.23348000       5.87872000       1.81350000      -0.86612829       0.24283582       1.18836349
O        5.67200000       5.90758000       6.70429000       0.38614810      -0.20206306      -0.61424370
O        5.77843000       2.87980000       1.83849000       0.83902586       0.29495258       1.64098238
O        5.70279000       3.09192000       6.57660000       1.53538488      -0.34750093      -0.01056582
O        3.06942000       2.75177000       6.17194000      -1.10152059       1.36525928      -1.02105579
O        2.75411000       2.80975000       2.39365000       1.10225793       0.76061593      -1.47130397
O        2.79755000       5.78589000       6.13810000       0.75972557       0.04956772      -0.03503251
O        2.95470000       0.04207000       2.35845000       0.38834404       0.40390580      -0.93694375
O        1.45480000       4.26395000       4.17399000       1.16375189       0.54240731       1.03656994
O        4.33630000       1.51783000       4.22593000      -0.48688009      -0.38928380      -0.38552764
O        4.17418000       4.44511000       4.21388000       0.77764522      -0.30370901      -0.56103241
O        1.64668000       1.29763000       4.23218000      -0.76785607       1.46784677       0.07376233
O        4.61096000       1.44178000       0.16846000      -0.28948945      -0.29096092      -0.33015794
O        1.49030000       4.34855000       8.37732000      -0.80893218       0.57776719       0.63408961
O        1.34231000       1.46263000       8.47011000       0.89539457       1.38090466      -0.25067846
O        4.62882000       4.28583000       0.20101000       0.42768611       1.49433182      -1.29419625
Zn       4.46122000       1.47290000       2.22762000      -0.62273698      -0.35651631      -0.35055118
Zn       1.47986000       4.38670000       6.37831000      -0.82033292      -0.40495741      -0.13596914
Zn       1.31184000       1.53659000       2.21207000       0.63826364      -0.16645159       0.10913110
Zn       4.26228000       4.36015000       6.24462000       0.55597922       0.78627525       1.02082957
Zn       0.11918000       1.67404000       5.32225000      -0.78637737      -0.96745123       0.64088856
Zn       5.77414000       4.49262000       3.04150000       0.03301720      -0.79704194       0.07554891
Zn       3.05244000       4.50614000       1.13541000      -1.47586663      -0.91069991       0.15279927
Zn       3.06300000       1.33590000       7.51472000       0.13201463      -0.08037505      -0.99250828
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.37507476 magmom=8.0000443 free_energy=-158.38975158 stress="-0.0037917178612721404 -0.009295575535588293 -0.000434794641836781 -0.009295575535588293 -0.015932176951411425 -0.006085442312303651 -0.000434794641836781 -0.006085442312303651 -0.04852715998388385" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13892000       0.09642000       8.40937000      -0.54387603      -1.87425112       2.09117400
Cr       5.77575000       2.94287000       0.11409000       0.98742443       1.42052246      -0.63014515
Cr       2.90256000       2.91601000       4.21042000       0.57534115       0.78525025      -2.23592972
Cr       2.96373000       0.00894000       4.20733000      -0.68159581      -1.43517561      -0.33687073
O        5.87642000       0.01530000       1.76135000       0.08090138       0.40518099       1.18877508
O        5.64883000       0.00509000       6.76223000       0.15436332       0.26163640      -3.63032300
O        0.09007000       2.92158000       2.00520000      -0.71915401      -0.58031476      -0.13248094
O        5.82039000       2.96289000       6.70005000       0.23057263       0.22695378      -1.42525315
O        2.99882000       2.86605000       5.98500000      -0.16590935      -0.22010255       2.44798931
O        2.88910000       2.92440000       2.23979000       0.84478741      -0.58329656       1.26270365
O        2.79113000       5.87440000       6.03654000       0.04980392      -0.30023112       1.23830045
O        2.93693000       0.15273000       2.25790000      -0.50992175      -0.34914254       1.01808311
O        1.55859000       4.30472000       4.28274000       0.18074714       1.02281796      -0.31036486
O        4.32018000       1.21450000       4.14801000       0.81145377       2.05620433       0.83704486
O        4.30260000       4.39994000       4.22823000      -0.82342020       0.05904057       0.19255415
O        1.58981000       1.57427000       4.17304000      -0.01158833      -1.43231233       0.13483295
O        4.47243000       1.41213000       0.10236000       0.89517252       0.75766725       0.14645483
O        1.39853000       4.49715000       8.44421000      -0.04553611       0.05849057      -0.22802270
O        1.31540000       1.54138000       0.08392000       0.27898428      -0.15428706      -0.81984452
O        4.63756000       4.49438000       0.00495000      -0.82124471      -0.43783201      -0.04594174
Zn       4.50377000       1.47180000       2.17094000      -0.57907663       0.43102050      -0.54947191
Zn       1.41872000       4.33948000       6.33861000      -0.14294541      -0.03891152       0.51953102
Zn       1.44653000       1.46830000       2.15284000       0.29867783       0.12082498      -0.34800849
Zn       4.28993000       4.33179000       6.33259000       0.62937254       0.56967572       0.63352870
Zn       0.06579000       1.59895000       5.30461000      -0.83223276      -0.38077498       0.83392121
Zn       5.83797000       4.51387000       3.05008000       0.43304466      -0.20019220       0.46226903
Zn       3.08599000       4.50543000       1.21610000      -0.48767210      -0.21247016      -1.13132990
Zn       2.93394000       1.41646000       7.50166000      -0.08647378       0.02400876      -1.18317556
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.54272997 magmom=7.999726 free_energy=-158.54821033 stress="-0.019654249669600474 0.00013295599700714346 -1.315763176563761e-05 0.00013295599700714346 -0.030020244862881476 0.003513786143745482 -1.315763176563761e-05 0.003513786143745482 -0.023655082915313007" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02437000       5.87934000       8.40081000      -0.51505402       3.24774210      -0.86933639
Cr       5.78019000       2.99738000       0.17275000       1.50347243      -0.54574607      -2.40004159
Cr       2.93883000       2.88874000       4.16519000       0.53168265       0.57271412       1.93188748
Cr       2.95418000       5.87444000       4.24544000       0.94304826       0.75366839       1.28534239
O        5.72652000       0.08951000       1.84123000       1.07709836      -0.69669880      -0.00539698
O        5.73551000       0.02077000       6.42188000       0.44864006      -1.70851659       2.12044472
O        0.13762000       2.89912000       2.00711000       0.06074507       0.59397758       0.24946021
O        0.09845000       2.90901000       6.69399000      -0.96631979       0.84795850      -0.12752601
O        2.88039000       2.95538000       6.11415000       0.71091959       0.31730913      -0.15891058
O        3.17744000       2.94368000       2.35901000      -0.42612785      -0.14640321      -1.13903044
O        2.81612000       5.90480000       6.12709000      -0.00565282      -0.62560984       0.23098794
O        2.89183000       0.14626000       2.36886000       0.64475726      -1.45448911      -0.61193808
O        1.73841000       4.46474000       4.29444000      -2.08785677      -0.84020587      -1.25364653
O        4.35332000       1.29370000       4.20507000      -1.31388948       1.07779812      -0.41882289
O        4.23383000       4.38564000       4.24391000       0.69977514       0.15005936       0.15347748
O        1.58950000       1.59971000       4.15650000       0.34285085      -0.75142237       0.21101923
O        4.57096000       1.56663000       0.04048000      -0.60294280      -0.39360596      -0.41881208
O        1.24634000       4.61943000       0.02019000       1.54642281      -1.67131372       0.57164830
O        1.32141000       1.65640000       0.05012000      -0.27017909      -1.33810626       0.85772796
O        4.58890000       4.51397000       8.33661000      -1.68497339      -0.55520126       1.95075542
Zn       4.50050000       1.49248000       2.11105000      -0.59579840       0.22773505       0.68067157
Zn       1.35908000       4.30075000       6.31889000       0.53589957       0.95274087      -0.13385559
Zn       1.57134000       1.41935000       2.08876000      -1.41926118       0.91437950      -0.71030431
Zn       4.33845000       4.33791000       6.42755000      -0.15128170       0.19661340      -1.32645040
Zn       5.86118000       1.51218000       5.32649000       0.52382358       0.67216828       0.08124700
Zn       0.02885000       4.52077000       3.08368000      -0.01332104      -0.10152197       0.76415118
Zn       3.08094000       4.49316000       1.24440000      -0.19084831       0.33704375      -0.85938115
Zn       2.82508000       1.48611000       7.41650000       0.67437099      -0.03306708      -0.65536785
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.26416323 magmom=8.0000798 free_energy=-158.28098352 stress="-0.02499517083204214 0.014753277487095887 0.008137560759992835 0.014753277487095887 -0.027687176104124064 0.006102740579947926 0.008137560759992835 0.006102740579947926 -0.029477972844478048" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77046000       5.89210000       8.37710000       0.75991819       0.98084013       1.99758427
Cr       5.87765000       3.03596000       0.10267000       0.07952460      -0.13807210       0.12686492
Cr       2.99413000       2.89865000       4.20811000      -2.49349740       2.50858706       0.27092698
Cr       2.98431000       5.85688000       4.35563000      -0.76242736       0.72153763      -1.21862779
O        5.80484000       0.05388000       1.88192000      -0.29361775       0.89062738       0.03801637
O        0.04102000       5.67511000       6.46363000      -1.16740077       1.65579420      -0.36574339
O        0.13835000       2.95762000       1.93603000      -0.15371377      -0.43803996       0.63809791
O        0.02810000       2.98706000       6.67082000      -0.35636233      -0.63687767      -0.94604662
O        2.90496000       3.09590000       6.21876000      -0.31491790      -0.21659841      -1.14956348
O        3.29192000       2.92226000       2.37250000      -1.79931852       0.12507243      -0.31977076
O        2.85658000       5.83117000       6.20029000      -0.04404821       0.11870729       0.22327652
O        2.97316000       5.84924000       2.45749000       0.07657924       2.27260667       0.00018092
O        1.65761000       4.47068000       4.07858000       1.04870657      -0.96487746       2.10867082
O        4.18915000       1.58774000       4.25226000       2.60012955      -2.70468860       0.87642519
O        4.21272000       4.44515000       4.28855000       1.22630444      -0.28064478       0.28875355
O        1.66400000       1.46447000       4.18704000      -0.31473006       0.28984659       0.44537231
O        4.60793000       1.66939000       8.38501000      -1.21341761      -1.34428430       0.13788306
O        1.28805000       4.50364000       0.15355000      -0.54646282      -0.50947204      -0.87618625
O        1.21612000       1.50515000       0.09657000       1.33441113      -0.25500565      -1.23596760
O        4.37720000       4.42404000       0.02473000       2.64554977       0.19145309      -1.72136583
Zn       4.47727000       1.51358000       2.07722000       1.03339018      -1.34166399      -0.03937099
Zn       1.33335000       4.31639000       6.30018000       1.95807773       0.28508998      -0.40376223
Zn       1.63046000       1.41115000       2.00126000      -0.50483592      -0.16243166       0.83478850
Zn       4.38202000       4.35484000       6.46039000      -0.33297341       0.12063979      -0.10532885
Zn       5.79620000       1.45052000       5.36370000       0.68152555       0.02865946       0.21855735
Zn       0.09777000       4.52433000       3.14973000      -1.59471872      -0.07415877      -0.84664290
Zn       3.05086000       4.49191000       1.22455000      -1.79535636      -0.69077819       0.21686913
Zn       2.75327000       1.54984000       7.29841000       0.24368197      -0.43186812       0.80610890
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.14836556 magmom=7.9998206 free_energy=-158.15326081 stress="-0.036395508948872064 0.005149186071558485 -0.00010828349243629158 0.005149186071558485 -0.03543640427835658 0.0072740717775426934 -0.00010828349243629158 0.0072740717775426934 -0.03111619522016683" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66372000       0.05638000       8.46368000       1.28114996       0.30977426       0.15295398
Cr       0.10652000       3.06200000       0.01025000      -1.33691890      -2.96823980      -0.04812289
Cr       2.96577000       3.00739000       4.29480000       2.13749167      -3.17990464      -2.15395810
Cr       2.98209000       5.89006000       4.42845000       0.69944874       1.21304367      -1.63728854
O        0.01339000       0.12890000       1.83836000       0.62224153      -0.76376231       0.97476007
O        0.02031000       5.69755000       6.65583000       0.20706306       0.56474335      -1.30997387
O        0.08993000       2.94182000       1.86748000      -0.47063533      -0.86521136       0.66358049
O        5.75409000       2.94550000       6.55190000       1.36169337       0.27239597       0.66948285
O        2.89122000       3.17569000       6.12605000       0.22586997      -1.42487663       1.49915797
O        2.99964000       2.88880000       2.29332000       0.22419758      -0.62991014       0.78338198
O        2.93002000       5.78534000       6.24174000      -0.31187649       0.28861918       0.75142154
O        3.10914000       0.10194000       2.52878000      -0.27890167      -0.72104211      -1.58516335
O        1.75752000       4.30247000       4.20024000      -2.14979089       2.28934816      -0.31204682
O        4.24324000       1.51497000       4.43811000      -1.06456925       0.10837553      -1.06336111
O        4.38475000       4.48596000       4.35834000      -0.37079354      -0.15445306      -0.39990087
O        1.70185000       1.37473000       4.32088000      -0.89764037       0.52803172       0.29405615
O        4.50351000       1.45120000       8.26697000      -0.30261545       0.29233843       0.90312990
O        1.26785000       4.33491000       0.11919000       1.79845933       1.85529727      -0.59244663
O        1.24914000       1.28524000       8.40807000       0.67128417       1.84737075       0.44707206
O        4.63229000       4.38631000       0.04100000      -2.19362882       0.16785360       0.40361940
Zn       4.49111000       1.48090000       2.04416000      -0.26182539       0.90877405       0.69184014
Zn       1.40413000       4.35197000       6.25959000      -0.98471392       0.65759735       0.70290541
Zn       1.66883000       1.40302000       1.95057000      -0.62741713       0.32361746       0.34937956
Zn       4.40942000       4.38076000       6.46886000      -0.25129090       0.15847255      -0.19765109
Zn       5.77627000       1.39461000       5.42149000       1.71092798      -0.33953286       0.47141923
Zn       0.09276000       4.52448000       3.18313000      -0.63704709      -0.29725650      -0.87058236
Zn       2.93560000       4.46296000       1.21066000       0.50542741       0.33570556       0.14640642
Zn       2.69197000       1.60043000       7.19148000       0.69441035      -0.77716943       0.26592849
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.993939 magmom=7.9999864 free_energy=-157.0109828 stress="-0.026118773315456933 -0.0075197981817910695 -0.0008613556970460071 -0.0075197981817910695 -0.04946502112259508 0.01448214302266768 -0.0008613556970460071 0.01448214302266768 -0.047954087846842214" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64442000       0.14586000       0.07075000       1.71697115      -2.21152837      -1.69119033
Cr       0.16083000       2.95253000       8.42064000      -0.40531697       0.71730163       0.92029203
Cr       3.00820000       3.00841000       4.27314000      -0.69879381      -0.76232048       0.02442516
Cr       2.99904000       0.07586000       4.41121000      -1.18207204      -2.06369126      -0.26252751
O        0.19297000       0.10110000       1.91236000      -0.33492772      -0.36130422       0.14914843
O        5.83354000       5.89190000       6.72160000       0.28397886      -2.19490165       0.06137865
O        5.84320000       2.77644000       1.82306000       0.65036672       1.00523233       0.54570724
O        5.84397000       2.95869000       6.58105000       0.03375286       0.50257695      -0.44304173
O        2.91898000       3.05735000       6.19177000       1.10765044       2.52032492      -0.83059033
O        2.73654000       2.82172000       2.37566000       1.88258096       1.54351354      -0.42838575
O        2.98325000       5.79057000       6.32386000      -0.13904622      -0.25348544      -0.83873796
O        3.16713000       0.15036000       2.36643000      -0.66402896      -1.24940592       0.08067988
O        1.65770000       4.49646000       4.33193000       0.47812578       0.16425295      -1.40016554
O        4.18539000       1.33159000       4.46531000       1.87232426       2.35445570      -0.58089251
O        4.46129000       4.45137000       4.36689000      -1.54410095      -0.10105124      -0.13887429
O        1.64448000       1.40562000       4.52088000       0.18222946       0.45989690      -0.83621998
O        4.31472000       1.19664000       8.34712000      -0.15244467       1.59365313       1.03364965
O        1.45495000       4.37626000       8.40491000      -0.75671904      -0.23256456      -0.08084159
O        1.28408000       1.35629000       8.31343000      -0.60954717       0.28459772       1.78201940
O        4.73926000       4.41296000       0.08272000      -1.04103259       0.12151212       0.35483252
Zn       4.50064000       1.48573000       2.04171000      -0.80008677       0.30943674       0.81507973
Zn       1.45762000       4.41418000       6.25557000      -0.83148709       0.44823864       1.54056705
Zn       1.67023000       1.39640000       1.92461000      -1.11932812      -0.59448740       0.28149492
Zn       4.42430000       4.41856000       6.46164000       0.00357224      -0.14963897       0.06565328
Zn       5.83919000       1.32473000       5.50108000       0.35845550       1.27920391      -1.16913977
Zn       0.04074000       4.50822000       3.16123000       0.32199244      -0.61683489      -0.63847926
Zn       2.80764000       4.44134000       1.21922000       0.97553182       0.10183868       0.45233043
Zn       2.66681000       1.60441000       7.08911000       0.41139964      -2.61482148       1.23182816
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.13727481 magmom=8.0000695 free_energy=-156.14913713 stress="-0.021904984858957692 -0.015686363471869233 -0.009385443729975067 -0.015686363471869233 -0.0590576606796034 0.0059137779050033685 -0.009385443729975067 0.0059137779050033685 -0.059360308024287455" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69561000       0.11983000       0.08917000      -0.90368319      -2.30740837       1.28328674
Cr       0.17762000       2.90343000       8.40026000      -2.74375607       4.05183193       1.52073630
Cr       3.05744000       2.93520000       4.23958000      -1.08603979       1.56774044       1.82212868
Cr       2.95087000       0.08920000       4.35665000       0.33584995      -0.92920270      -2.35492877
O        0.31201000       5.88039000       1.92312000      -1.08073042       0.57661821      -1.06929262
O        5.85193000       5.75146000       6.78661000       0.02757990       1.22773152      -1.59144859
O        5.85471000       2.81709000       1.82590000       0.58360731       0.36635966       0.90284241
O        0.09636000       3.04279000       6.61521000      -0.74037869      -1.15291523      -1.40737444
O        3.10938000       3.20010000       6.10635000      -1.79710007      -2.13619765       0.92106446
O        2.81086000       3.01096000       2.50956000      -0.51139379      -1.66640683      -1.94315940
O        3.01096000       5.79382000       6.19047000       0.15655571       0.54250113       0.54570099
O        3.10119000       5.90554000       2.28173000       0.20433787       2.21742935       2.02191035
O        1.55633000       4.75791000       4.21769000      -0.33666322      -1.68121698       0.92877495
O        4.30809000       1.59618000       4.30233000       1.13792149      -1.26590819      -0.15543363
O        4.20621000       4.36174000       4.29652000       1.89339894       1.75641893      -0.75840379
O        1.72368000       1.53644000       4.55586000      -0.31180372      -0.01356296      -0.65579014
O        4.17183000       1.20368000       0.13222000       1.65683076       0.65752877      -1.21743521
O        1.48538000       4.30380000       8.24427000      -0.16707860       0.00217683       2.31210703
O        1.24292000       1.52132000       0.03937000       1.82509256      -1.71619258      -1.82017300
O        4.65398000       4.44267000       0.21283000      -0.19527854      -0.86355274      -0.79450086
Zn       4.46818000       1.50527000       2.08814000      -0.38848301      -0.36398139       0.74718796
Zn       1.46625000       4.51382000       6.31794000       0.58061791      -0.52247558      -1.12498576
Zn       1.62357000       1.36887000       1.92217000       0.95718342       0.72581494       1.82677378
Zn       4.44367000       4.45474000       6.45961000       0.53913966      -0.12641169       0.67656888
Zn       0.05282000       1.30616000       5.54335000      -0.49641504       1.06790531      -0.72837050
Zn       5.87068000       4.44679000       3.09817000      -0.54592121      -1.04518202       0.23838636
Zn       2.71979000       4.42545000       1.24167000       0.69013709      -0.11134212      -1.46639134
Zn       2.67893000       1.50091000       7.03084000       0.71647279       1.14190000       1.34021915
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.34029264 magmom=7.9998869 free_energy=-156.34877726 stress="-0.023400001081828294 -0.014365829348144737 -0.013448677873754679 -0.014365829348144737 -0.057423012941021194 -0.0027970713352204225 -0.013448677873754679 -0.0027970713352204225 -0.07088831835112495" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66718000       5.88283000       0.12984000       1.38482225       1.52338960      -3.07884957
Cr       0.05868000       3.04241000       8.48910000      -0.58834458      -4.11384230      -0.04539214
Cr       3.07168000       2.91876000       4.27809000       0.50368502       2.52905849      -0.29841570
Cr       2.88403000       0.02954000       4.18345000       0.09963954      -0.06296439       3.19634114
O        0.20352000       5.83444000       1.77956000       0.71185412       0.31973499       3.05880933
O        0.00756000       5.79813000       6.66176000       0.05753524      -0.34597250       0.89850094
O        0.14823000       2.91544000       1.92586000      -0.20469422      -1.96329046      -1.20389865
O        0.08488000       2.96211000       6.46470000      -0.51247420       1.80510860       1.94780516
O        3.03420000       3.07872000       6.13035000       0.17130988       0.87871055       0.64393362
O        2.88326000       2.94942000       2.40736000       0.12808605      -0.53727701      -0.31354586
O        3.07993000       5.86408000       6.05338000       0.41453344      -0.85466886       0.28187581
O        3.03146000       0.16762000       2.49567000      -0.01746945      -1.09012985      -4.32595467
O        1.49427000       4.74949000       4.23090000      -0.24638328      -0.97711013       0.14673776
O        4.60818000       1.77755000       4.11139000      -0.81075287      -1.02477445       1.01774312
O        4.13598000       4.52389000       4.09281000       1.06022228      -0.63054281       0.52582140
O        1.81259000       1.64754000       4.43455000      -1.15921384      -1.69568251      -0.51695054
O        4.44012000       1.31649000       0.18443000       0.23050092       0.73666071      -0.96023556
O        1.39242000       4.19699000       8.45947000       0.27654096       2.49005010      -1.45367685
O        1.43436000       1.43166000       8.44834000      -1.55668874       0.06413414       0.54073880
O        4.59249000       4.39805000       0.20207000      -1.68669358      -0.27023096      -0.61792376
Zn       4.41324000       1.51134000       2.17727000       1.17473108       1.16232751      -0.55157272
Zn       1.50075000       4.58840000       6.34618000       0.37059130      -1.43760326      -0.17445303
Zn       1.60748000       1.37977000       2.00365000      -0.89927172       1.50184970      -0.57016211
Zn       4.48216000       4.47415000       6.48278000      -0.54833445      -1.11917618      -0.64503425
Zn       0.13037000       1.35276000       5.54326000      -0.48833394       0.77877501      -1.60718673
Zn       5.79161000       4.33562000       3.04109000      -0.03200090       0.85989142       1.37559273
Zn       2.67587000       4.41563000       1.21698000       1.86556652       0.34570070       0.98748748
Zn       2.72218000       1.43425000       7.05402000       0.30103716       1.12787415       1.74186485
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.43057697 magmom=8.000881 free_energy=-157.44468662 stress="-0.02420253264626841 0.013810734411385564 -0.004583021437632503 0.013810734411385564 -0.03323871196760382 -0.0043819906113062666 -0.004583021437632503 -0.0043819906113062666 -0.035941128838371826" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70598000       5.81148000       0.06199000       2.38274271       1.68554474       1.30678480
Cr       5.81175000       3.01125000       0.07013000       1.76370836      -1.69226699      -1.64219560
Cr       3.13063000       2.97539000       4.30295000      -1.08946213       0.50935030      -1.09311784
Cr       2.82493000       5.87047000       4.11898000       0.75380532       0.48811972      -0.48181048
O        0.09999000       5.86991000       1.94925000      -0.66453265       0.29095344      -0.70801453
O        0.02827000       5.84799000       6.68358000      -0.10298006      -0.09092471      -1.00705500
O        0.22544000       2.73109000       1.85712000      -1.50443801       1.87221062       1.18791422
O        5.86487000       3.11628000       6.65281000       0.55185153      -0.78237966      -0.54941039
O        2.94917000       3.08017000       6.18525000       0.29696987       0.29509188       0.23982743
O        2.96416000       2.82556000       2.29375000      -0.00901025       1.09102816       0.31299530
O        3.19198000       5.82526000       6.00006000      -0.82456459       0.41998046       0.79210305
O        2.96210000       0.14510000       2.17629000       0.14481715      -0.31128422       0.87511580
O        1.48603000       4.57303000       4.26656000       0.55953622      -0.61144230      -0.29308617
O        4.66773000       1.80900000       4.16215000      -0.86821839      -0.38198151       0.64729139
O        4.20136000       4.63938000       4.01530000      -0.47962941      -1.05147046       1.10552249
O        1.75614000       1.48773000       4.25484000       0.10048810      -0.04789968       0.70406767
O        4.80482000       1.50023000       0.00059000      -3.45700402      -0.46000043      -0.45879572
O        1.24078000       4.43350000       8.46866000      -0.19840797      -0.13175388       0.06447809
O        1.31349000       1.35406000       8.40574000       0.23121730       0.45095455       0.42632765
O        4.37570000       4.33644000       0.08087000       0.61517749       0.57950836       0.17449732
Zn       4.42305000       1.55844000       2.23491000       1.12523807      -1.05498900      -0.76174159
Zn       1.55076000       4.58645000       6.36268000      -0.05836025      -0.78312683       0.13850956
Zn       1.55597000       1.45584000       2.06895000       0.13465835      -0.83618426      -0.57135869
Zn       4.49686000       4.43909000       6.47325000      -0.94025083      -0.09647364      -0.66709224
Zn       0.17720000       1.44763000       5.47731000      -0.45235226       0.69793349       0.07311730
Zn       5.72576000       4.25513000       3.03825000       1.43457610       0.22660976      -0.16272949
Zn       2.71811000       4.42338000       1.23121000       0.28646303      -0.40172811      -0.34515100
Zn       2.77996000       1.42617000       7.15910000       0.26796123       0.12662024       0.69300668
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.97302767 magmom=8.0001856 free_energy=-157.98641004 stress="-0.0300512975004959 0.01713901080786511 0.0035235416474752746 0.01713901080786511 -0.05527806710584602 -0.012599370860823387 0.0035235416474752746 -0.012599370860823387 -0.020436941767163253" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.83389000       5.84958000       0.04102000      -2.11334653       1.74848067       0.20187863
Cr       5.76992000       2.90934000       0.03406000      -0.28165042       0.24913516      -0.57302485
Cr       3.13959000       3.03747000       4.27833000      -2.69006768      -2.30969185      -0.31680937
Cr       2.79656000       5.80584000       4.08908000       1.67828068       1.48842488       0.13535400
O        5.77350000       0.05399000       1.96793000       0.32388342      -0.15150334      -0.31761998
O        0.02662000       5.86767000       6.58916000       0.11680866      -0.05344394      -0.52018114
O        0.03338000       2.84856000       1.91037000       0.59374466      -0.89175045      -0.87280139
O        0.04007000       3.13207000       6.74323000       0.80089356      -0.54064841      -2.19592670
O        2.93588000       3.11826000       6.13977000      -0.21317615      -0.73370505       0.65286893
O        3.02836000       2.90101000       2.34890000      -0.54160529      -0.39588748       0.04051357
O        3.11871000       5.87871000       6.03472000      -0.79825049      -0.31895841       0.06350382
O        2.95283000       0.13536000       2.07845000       0.03673173       0.58590488       1.89840968
O        1.63525000       4.35219000       4.21369000      -1.25121637      -0.14756904      -0.39738003
O        4.45996000       1.81755000       4.36286000       0.65473110      -1.23403801      -0.71360288
O        4.17783000       4.47528000       4.13686000       1.94384131       1.22552998       0.21033993
O        1.74685000       1.40469000       4.19480000      -1.04622417       1.21876398       0.41726525
O        4.62078000       1.51612000       8.29986000      -1.10638898      -0.69058269       0.65463131
O        1.14036000       4.56510000       8.49113000       1.94117831      -2.33765364       0.93917659
O        1.21031000       1.39726000       8.48202000       1.35311841       0.81743356       0.04608796
O        4.35177000       4.37412000       0.00935000       1.12233569       0.08360601       0.10178196
Zn       4.48512000       1.55053000       2.24149000      -0.68165283      -1.18296049       0.04756163
Zn       1.58443000       4.54656000       6.38447000      -0.58496401       0.15996642      -0.00623054
Zn       1.50387000       1.49359000       2.09469000       0.13807557      -0.21690860      -0.10772780
Zn       4.46884000       4.40722000       6.42916000      -0.30674625       0.86654678      -0.07946721
Zn       0.19561000       1.56250000       5.42227000      -0.13986088      -0.12779030       0.43148502
Zn       5.73354000       4.21615000       3.03756000       0.66539547       2.59004994       1.24312805
Zn       2.77833000       4.40067000       1.23085000       0.27770727      -0.12012231      -1.17136650
Zn       2.84015000       1.42536000       7.27996000       0.10842418       0.41937174       0.18815205
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.04534427 magmom=7.9996907 free_energy=-158.0576921 stress="-0.020542842295105848 0.013884387021508586 0.004673204097973566 0.013884387021508586 -0.0204894212122559 -0.007443653199760885 0.004673204097973566 -0.007443653199760885 -0.04227519770958825" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86091000       0.04956000       0.02656000      -0.00277636      -1.81223970      -1.66455916
Cr       5.72751000       2.85512000       8.42671000       1.09649606       1.99897332      -0.51148785
Cr       3.03822000       2.99300000       4.24421000      -0.25376436      -2.08129989       1.37688024
Cr       2.82106000       5.78561000       4.09965000       0.59732820       0.99579009       3.69361453
O        5.67848000       0.06138000       1.87784000       1.39408401      -0.73503730       1.17911829
O        0.05921000       5.86279000       6.44619000       0.01931305      -0.38668972       1.08342102
O        5.79330000       2.85890000       1.82107000       0.44746297      -0.16883305       0.57591353
O        0.22598000       3.02534000       6.54508000      -1.03398073       1.65566091       1.77997543
O        2.91724000       3.01707000       6.14736000       0.17317354       0.76025394       0.40748562
O        3.01620000       2.93065000       2.43287000       0.22332579      -0.26929966      -1.77306417
O        2.88378000       5.88927000       6.01875000       0.38863939      -0.22376433       0.32098873
O        2.96110000       0.23110000       2.40443000       0.17351829      -1.02816740      -2.82473311
O        1.64217000       4.27692000       4.06608000      -0.13192358       1.45239740       0.25373584
O        4.26579000       1.64350000       4.41753000       0.67103835      -0.88465888      -0.81607946
O        4.34320000       4.45198000       4.30291000      -0.91689998       0.20330055      -0.17905909
O        1.67132000       1.48554000       4.20222000      -0.29562531      -0.07249636      -0.73721462
O        4.38238000       1.39125000       8.33979000       2.83440960       0.69669898       1.63299460
O        1.31741000       4.36964000       0.15960000      -1.22281424       0.72201072      -1.47101034
O        1.28140000       1.54623000       0.06089000      -0.06988038      -0.81393629      -0.12997282
O        4.60167000       4.43280000       8.47476000      -1.26951904      -0.40706643      -0.20666285
Zn       4.51073000       1.48952000       2.24493000      -1.27313919       0.40126931       0.32226375
Zn       1.58146000       4.51338000       6.41743000      -0.89909639      -0.26745426       0.67461382
Zn       1.46236000       1.51117000       2.11106000      -0.25029690       0.39174292       0.06942276
Zn       4.42597000       4.42204000       6.38162000       0.41067046       0.55906504      -0.06148790
Zn       0.19649000       1.65222000       5.39549000      -0.78018281      -2.12833732      -0.96099466
Zn       5.78655000       4.30266000       3.07841000       0.32662975       0.83272763      -0.46816654
Zn       2.84740000       4.36412000       1.17185000       1.34242000       0.46493545       0.00915215
Zn       2.87514000       1.44378000       7.37912000      -1.69861020       0.14445433      -1.57508773
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.20928108 magmom=7.9999835 free_energy=-158.22404244 stress="-0.024830335996374565 -0.009586476584791769 0.012904635014382056 -0.009586476584791769 -0.02650980243912944 0.0007856731234609214 0.012904635014382056 0.0007856731234609214 -0.0489161017721424" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87886000       0.06407000       8.42942000       1.13010525      -2.20175033       1.58708442
Cr       5.75911000       2.89035000       8.32836000       1.91372873       1.18106809       3.56335290
Cr       2.91905000       2.85041000       4.26795000       1.24517438       2.29545694      -0.81397227
Cr       2.88112000       5.82081000       4.27101000       0.29655143       0.59423275      -2.26584965
O        0.00622000       5.85141000       1.85738000       0.09448842       1.31974635      -0.17745398
O        0.07190000       5.84031000       6.58532000      -0.50295104       1.19024413      -0.80819955
O        5.78166000       2.80621000       1.76098000       0.32604515       1.03725112       1.47457691
O        0.15606000       3.12398000       6.59139000      -0.84541525      -1.33332017      -2.28893749
O        2.94065000       3.00559000       6.17767000       0.00152911       0.06099079       0.73087880
O        3.03520000       2.87895000       2.32392000      -0.18795698      -0.49517347       0.02692381
O        2.74785000       5.87923000       6.05591000       0.94752848       0.60537977       2.25046224
O        2.98642000       0.04998000       2.36954000       0.07438021       0.15878035      -0.77525051
O        1.66242000       4.47000000       4.00027000       0.15803408      -0.93448906       1.22916441
O        4.17515000       1.35677000       4.30090000       1.24818335       0.51389047       0.67389488
O        4.32027000       4.49396000       4.38630000      -0.20894552      -0.88563414      -0.95277432
O        1.59820000       1.53913000       4.11632000      -0.96868841      -1.25916891       0.46389324
O        4.62983000       1.39985000       0.12757000      -2.35272125       0.26556009      -2.13677626
O        1.26205000       4.33317000       0.06237000       0.81194756       0.76700108      -0.29477538
O        1.31284000       1.51309000       0.07099000       0.21762391      -0.28545197      -0.75175895
O        4.69599000       4.44938000       8.43138000      -2.82320754      -0.20430168      -0.20038645
Zn       4.47228000       1.44089000       2.26683000      -0.36773504      -0.51357801      -0.32968400
Zn       1.53296000       4.46944000       6.48143000       0.37175844      -0.36025128       0.15131873
Zn       1.41133000       1.54371000       2.12806000       0.65504547      -0.52014567      -0.44956589
Zn       4.40900000       4.46690000       6.33764000       0.03863994       0.24023947       0.36462697
Zn       0.15249000       1.64227000       5.34526000      -0.99664370      -1.12437321       0.19666005
Zn       5.85277000       4.44649000       3.10631000      -0.68578602      -0.72522222      -0.33608198
Zn       2.96807000       4.36190000       1.11293000      -0.00971986       0.56663129       0.04081657
Zn       2.84008000       1.46929000       7.39785000       0.41900671       0.04638744      -0.17218725
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.25746484 magmom=8.0009432 free_energy=-158.27883384 stress="-0.013509863730998715 -0.012004253925760443 0.012661519782925547 -0.012004253925760443 -0.018778717857571178 -0.005000572687173242 0.012661519782925547 -0.005000572687173242 -0.029245695413158287" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06489000       5.88950000       8.42390000      -2.21790981       1.04220237       0.18806439
Cr       0.00922000       2.97473000       8.42559000      -1.91390444      -1.36743066       0.38557463
Cr       2.85175000       2.81029000       4.25853000       1.23771716       1.99123064       0.02358651
Cr       2.96407000       5.86625000       4.35343000      -1.44431185      -0.81956217      -0.98279444
O        0.22310000       0.03900000       1.78524000      -1.41124084      -0.06378838       0.97447554
O        5.85350000       0.10912000       6.60759000      -0.09552747      -1.21388919      -0.76033708
O        5.84389000       2.97070000       1.93382000      -0.04298181      -0.52468367      -0.24691426
O        5.75762000       3.04405000       6.41054000       0.93521384       1.10919944       1.17031312
O        2.96406000       3.01044000       6.17741000      -0.68653211       0.02074576      -0.01827038
O        3.00075000       2.75840000       2.31519000      -0.58283911       0.47059603      -0.29249848
O        2.82141000       0.02677000       6.31390000       0.48234448      -1.77400117      -2.05684498
O        3.01089000       5.81706000       2.24840000      -0.13601385       1.49740378       1.52359313
O        1.74900000       4.45918000       4.20310000      -1.54787107      -0.36642622       0.02994317
O        4.26790000       1.26917000       4.29435000      -0.26116647       0.86752218      -0.12887008
O        4.16883000       4.38733000       4.26841000       1.57827039      -0.09188762      -0.07551957
O        1.50656000       1.43714000       4.13944000       0.94991827      -0.67864523       0.20351117
O        4.56977000       1.48719000       0.01850000       0.31756760      -0.26462423       0.12594874
O        1.27619000       4.43594000       8.40276000       0.96475994      -0.29793738       1.66548502
O        1.29352000       1.39520000       8.44634000       0.09174298       1.53752431       0.70343878
O        4.44891000       4.43127000       8.34743000       2.15898946       0.04280306      -0.48224622
Zn       4.41619000       1.36933000       2.26446000       0.58254391       0.11300915      -1.61909792
Zn       1.49145000       4.40548000       6.54297000       0.34695618      -0.16025928      -2.25972172
Zn       1.39075000       1.55808000       2.11915000       1.05784737      -0.08733264      -0.40583744
Zn       4.39958000       4.52533000       6.30983000      -0.13429073      -0.10297277       0.10552613
Zn       0.04490000       1.56230000       5.30490000      -0.39162419      -0.52650525       0.33617128
Zn       0.01228000       4.55440000       3.10389000      -0.14219783      -0.60248613       0.44550770
Zn       3.08891000       4.38158000       1.06550000      -1.19899633      -0.74357631       0.85973534
Zn       2.83778000       1.50300000       7.40620000       1.50353632       0.99377158       0.58807791
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.25001704 magmom=7.9999178 free_energy=-158.26588244 stress="-0.023068427793900313 -0.0004003087560220127 -0.0027348886715199286 -0.0004003087560220127 -0.01637487152128091 0.005131522794219018 -0.0027348886715199286 0.005131522794219018 -0.031188607748532195" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02751000       5.86312000       8.43385000      -0.32407624       1.65240785      -0.72191262
Cr       0.03596000       2.99497000       0.09067000      -0.84135955      -0.36306294      -1.10992240
Cr       2.85328000       2.88816000       4.24504000       0.89314746      -0.54026904      -0.11092039
Cr       2.98890000       5.85929000       4.34237000      -1.08748416      -1.30785506      -1.05285617
O        0.12189000       0.14209000       1.81792000      -0.60271914      -0.04037852       1.35150402
O        5.77058000       0.05045000       6.57194000       1.10131422      -0.75981261      -0.39514513
O        0.01628000       3.05641000       1.95298000      -0.63665171      -0.77301982      -0.39903103
O        5.67183000       3.09745000       6.46476000       1.39959845      -0.17093098       0.40369243
O        2.86053000       2.95794000       6.05358000       0.42587864      -0.47771274       1.48148667
O        2.87276000       2.77143000       2.38105000       0.45765120       0.89345163      -1.31394069
O        2.96671000       5.75339000       6.20145000      -1.17152215       1.37542158       0.75048092
O        2.98798000       0.00954000       2.43379000      -0.49026675      -0.98267754      -1.20417021
O        1.60150000       4.28227000       4.44095000      -0.96454059       1.39517388      -1.58706269
O        4.24962000       1.41637000       4.27193000      -0.44898929       0.09588209      -0.65846850
O        4.18649000       4.27190000       4.08928000       0.47556261       1.22661726       0.68597468
O        1.65891000       1.26666000       4.26078000      -0.82416768       0.82548297       0.19034714
O        4.60223000       1.58138000       8.39337000      -0.68020408      -0.82923909       1.39399873
O        1.39820000       4.45117000       0.06682000       0.08627015      -0.19291753      -0.54594833
O        1.18956000       1.54180000       8.39534000       1.46071942       0.23090789      -0.12021312
O        4.60744000       4.40056000       8.27450000      -0.35927449      -0.07039459       2.02125076
Zn       4.38702000       1.30168000       2.18115000       0.55173122       1.24710727      -0.67251221
Zn       1.46286000       4.33188000       6.49911000      -0.61346024       0.28284987      -0.37739623
Zn       1.42585000       1.56505000       2.08969000       0.22992590      -0.68081388       0.25188231
Zn       4.38746000       4.57575000       6.28186000       0.88102040      -1.83256563      -0.39518449
Zn       5.79992000       1.46429000       5.29310000       1.08143480       0.87666231       0.87179096
Zn       0.04649000       4.62561000       3.11870000       0.37461310      -0.71651591       0.68528715
Zn       3.15520000       4.37801000       1.07441000      -0.78602958       0.06017840       1.07395382
Zn       2.91350000       1.57238000       7.42588000       0.41187807      -0.42397713      -0.49696538
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.25935667 magmom=7.9998985 free_energy=-157.27665183 stress="-0.028781487466078996 0.015963313431217933 -0.008293147582796135 0.015963313431217933 -0.027129167175274766 0.015310799965206933 -0.008293147582796135 0.015310799965206933 -0.049867300235667" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85756000       0.03040000       8.40215000       2.75617065       0.62571088       2.12955433
Cr       0.00354000       2.99189000       0.16969000       2.04712127       0.69249794      -2.19713137
Cr       2.89806000       2.97405000       4.23398000      -1.27115889      -1.72227396      -0.50519251
Cr       2.95145000       5.79616000       4.26106000      -1.52045124       1.50095006       0.11675487
O        5.78022000       0.17605000       1.99257000       2.26336732      -0.39744548      -0.82260618
O        0.04494000       5.74887000       6.58149000      -0.30088963       1.28062964      -1.65452373
O        5.83866000       2.97031000       1.88876000      -0.21799546      -0.20469735       2.42092477
O        5.83019000       3.11306000       6.67619000      -1.54593745      -1.45252047      -0.89584129
O        2.81982000       2.85090000       6.08329000       0.81600205       2.00329370      -0.19538725
O        2.83746000       2.93932000       2.28862000       0.19142150      -1.55296678       0.75658548
O        2.92440000       5.75988000       6.13344000       0.32670071      -0.10581661       1.04425019
O        2.83661000       5.87105000       2.42881000       0.03669601       0.36963709      -1.31734015
O        1.36570000       4.28873000       4.37321000       2.92802818       0.11754998       0.59556732
O        4.12200000       1.53745000       4.14395000       1.98788824      -1.33902685       0.53012207
O        4.23110000       4.32597000       4.04667000      -0.37208518       0.78205534       1.25520290
O        1.70568000       1.29672000       4.40164000      -1.50356266       0.71120101      -0.92462448
O        4.60151000       1.52918000       0.04378000      -1.18659636      -0.17598491      -0.45958061
O        1.44870000       4.45577000       0.17057000      -0.95222062       0.20133961      -1.11008120
O        1.29786000       1.67088000       8.36556000       0.01588891      -1.34368039       0.68797002
O        4.76297000       4.44917000       0.08315000      -2.40121351      -0.02703058      -0.40222215
Zn       4.36407000       1.30101000       2.05616000      -1.95261056       1.92577077       0.84897725
Zn       1.40917000       4.26685000       6.41652000       1.17624839       0.95453928       0.36555923
Zn       1.48420000       1.54035000       2.07188000      -0.30255159      -0.73475076       0.18925821
Zn       4.41430000       4.53242000       6.23343000       0.24301682      -1.34690010       0.48113253
Zn       5.71846000       1.40794000       5.32907000       0.80829700       0.59894046       0.41151455
Zn       0.09836000       4.65852000       3.16612000      -0.84599116      -0.70003853      -1.28302462
Zn       3.17786000       4.37900000       1.15286000      -1.03107904       0.73601975      -0.33380614
Zn       3.02086000       1.62399000       7.42249000      -0.19250370      -1.39700275       0.26798800
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.8222944 magmom=8.0004578 free_energy=-157.84107128 stress="-0.02574663079867106 0.014441591394865522 -0.0068199111497108675 0.014441591394865522 -0.02468905550515945 0.00993810208143564 -0.0068199111497108675 0.00993810208143564 -0.020669667451185418" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06201000       0.12743000       8.45798000      -0.07071698      -1.75004303      -0.01444506
Cr       0.07488000       3.04019000       0.15148000      -0.63613564       0.82095397       0.77616583
Cr       2.89190000       2.97029000       4.19545000       0.85184229      -2.89902634       0.70829797
Cr       2.81620000       5.80902000       4.17821000       1.07222365       3.57119774       1.73473364
O        0.05155000       0.17524000       1.95495000      -0.40699617       0.18275417      -0.07570806
O        0.16984000       5.80388000       6.50141000      -1.12816761      -0.84376632       0.85411559
O        5.75428000       2.85782000       2.05352000       0.99012168       0.52234499      -0.85706004
O        5.73303000       2.85037000       6.77383000      -0.06689693       1.07859598      -0.87048247
O        2.97745000       3.08312000       6.11082000      -0.20890955      -0.80485273       0.83406941
O        2.86645000       2.84988000       2.33309000       0.15606408       0.37249171      -0.59984732
O        2.91411000       5.82558000       6.21307000       0.51813588       0.03217840      -0.40110691
O        2.67316000       5.87596000       2.24358000       1.04391194       0.62214875       1.29280629
O        1.66502000       4.35626000       4.29998000      -2.66691541       0.23691667      -0.36786729
O        4.21224000       1.44069000       4.12626000      -0.62032132      -0.13948592       0.08082233
O        4.19372000       4.48521000       4.23550000       1.01758818      -0.67380244      -1.22401522
O        1.52758000       1.52882000       4.35318000       0.76756639      -0.18682805      -0.59199577
O        4.50342000       1.39438000       0.09732000       1.04996653       1.17658652      -0.44592153
O        1.22736000       4.48650000       0.06249000       1.58479065      -1.02660439       0.09927064
O        1.38713000       1.52373000       8.48470000      -0.11297919       0.50256861       0.03609181
O        4.68613000       4.58838000       0.31191000       0.66668458      -0.70498178      -1.95373507
Zn       4.25405000       1.39094000       1.97631000       0.53456824      -0.12249934       1.93133863
Zn       1.40158000       4.23607000       6.35053000       0.30494795       0.64293766       0.57646643
Zn       1.52486000       1.47363000       2.07112000      -1.77458863       0.75278709       0.41555311
Zn       4.45749000       4.40019000       6.20396000       0.31079299       0.72603631       1.23333209
Zn       5.67899000       1.39278000       5.39721000       0.33631021       0.52665593      -0.63600562
Zn       0.11326000       4.64260000       3.16247000      -0.82256413      -1.16710794      -0.33054110
Zn       3.13214000       4.40889000       1.23927000      -1.25675339      -0.68839777      -0.67186340
Zn       3.11802000       1.60732000       7.40321000      -1.43357029      -0.75975844      -1.53246891
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.69517461 magmom=7.9999683 free_energy=-157.7082553 stress="-0.03004740904655198 -0.00705279508095541 -0.0035651898834648133 -0.00705279508095541 -0.04646755208725113 0.009503548006085098 -0.0035651898834648133 0.009503548006085098 -0.03300320549153778" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14127000       0.12972000       0.03210000      -0.75202681      -1.56975272      -1.53172360
Cr       0.09150000       3.09837000       0.16725000      -1.15017862      -1.47909096      -0.67989195
Cr       2.91979000       2.83332000       4.20881000       1.18364330       3.77566649       1.32563969
Cr       2.74931000       0.09112000       4.22072000       1.89331401      -2.52327092       2.57716284
O        0.11655000       0.13728000       1.85310000      -1.32776678      -0.71284390       1.57603199
O        0.05736000       5.75946000       6.62707000       0.10521254      -0.07388559      -0.73416683
O        5.85210000       2.87264000       1.98248000       0.13109155       0.26211852      -0.02423733
O        5.64291000       2.79946000       6.77658000       1.40202964       0.95690297      -0.55772599
O        3.03127000       3.14009000       6.19960000      -1.25762805      -1.29733799      -0.13550172
O        2.90453000       2.83043000       2.33237000      -0.39009076       0.85236625      -0.98487960
O        2.98936000       5.90238000       6.12106000      -0.48861782      -0.01173427      -0.26002596
O        2.78182000       0.04722000       2.36296000       0.49247174      -0.00208943      -0.83766103
O        1.71381000       4.42223000       4.19864000      -1.69704616       0.10353699       0.24438132
O        4.15100000       1.32929000       4.16832000       1.00698186       1.08878567      -0.02856683
O        4.25958000       4.57410000       4.19950000       0.19945177      -0.87962387      -0.24328004
O        1.49934000       1.66272000       4.20318000      -1.30239824      -1.93496152       0.88876211
O        4.64585000       1.40469000       0.04134000      -0.80770337       1.19293961       0.56097706
O        1.25454000       4.43727000       8.46098000       2.73298131       0.08212829       0.64725811
O        1.40863000       1.47829000       0.07784000       0.77851220       0.93239648      -1.27809876
O        4.74484000       4.55660000       0.13683000      -1.62260079      -0.29338298       0.32885402
Zn       4.17575000       1.47588000       1.98728000       2.13021805      -0.83960582      -0.17706147
Zn       1.42061000       4.24254000       6.31711000       0.13630332       0.69603312       0.06398505
Zn       1.47836000       1.45613000       2.09682000      -0.83214858       1.15696506       0.46652433
Zn       4.52172000       4.31977000       6.23619000      -0.15716717       1.68767727       0.06208056
Zn       5.66752000       1.40135000       5.44018000       0.48656991      -0.32919483      -0.36566071
Zn       0.06831000       4.57344000       3.11823000      -0.70214315      -0.46531303       0.19236383
Zn       3.03263000       4.41657000       1.28926000       0.33581669       0.04180758      -1.14864890
Zn       3.14521000       1.54130000       7.30966000      -0.52708157      -0.41723646       0.05310982
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.3240639 magmom=8.0000696 free_energy=-157.33750627 stress="0.003930289837119062 0.00809597862158494 -0.010903833973857973 0.00809597862158494 -0.03112741727881291 0.012445297229492567 -0.010903833973857973 0.012445297229492567 -0.057223493901827883" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16496000       0.05739000       0.03968000       1.00895171       0.14174780      -0.22531794
Cr       0.03100000       3.08393000       0.13273000       1.41014495      -0.75786930      -2.89907344
Cr       2.98355000       2.85530000       4.28869000      -1.47539533       3.98515197      -1.56881957
Cr       2.78713000       0.20034000       4.35702000      -0.55592800      -3.38836378      -4.58408435
O        5.82674000       0.01496000       1.90358000       0.31716753       1.41940081      -0.91080650
O        5.85277000       5.72551000       6.67191000       0.64223043       1.03493614      -0.61943082
O        0.08993000       2.97380000       1.86638000      -0.52481188      -0.50737904       1.78144232
O        5.86718000       2.94223000       6.69144000       0.41495409      -0.38634996      -0.62469587
O        2.84808000       2.94022000       6.16597000       1.15702094       1.24787648      -0.33929846
O        2.89079000       2.91543000       2.29526000      -0.05706192      -1.35904727       1.19481464
O        2.97118000       0.02953000       6.01570000       0.33605810      -1.45087825       3.10825498
O        3.02750000       0.09139000       2.45188000      -1.27049080      -0.13844015      -0.22937576
O        1.53613000       4.44068000       4.19235000       1.10061913       0.43630355       1.20926991
O        4.23508000       1.47990000       4.22617000       0.52268405      -0.21677712       0.06662443
O        4.26136000       4.45597000       4.11758000      -0.87145553      -0.45636745       1.86454643
O        1.41773000       1.51510000       4.23256000       0.83021724      -0.30019588       0.28397040
O        4.74626000       1.54408000       0.05446000      -1.30462238      -0.55911016      -0.34933659
O        1.64282000       4.43303000       8.47689000      -3.09310226       0.71400530      -1.07357075
O        1.50990000       1.57765000       8.42339000      -1.18988871      -1.17928132       0.65222474
O        4.60511000       4.38166000       8.47959000       0.33895952       0.90198666       0.59276798
Zn       4.20404000       1.51909000       2.00075000       1.43964070      -0.03164215      -0.34673305
Zn       1.44619000       4.28630000       6.29597000       0.06580237       0.38262582       0.24061996
Zn       1.38506000       1.49544000       2.13700000       0.50378517      -0.33601967      -0.00538797
Zn       4.57395000       4.32578000       6.27938000      -1.77852686      -0.15003729      -0.73683647
Zn       5.68555000       1.39975000       5.47447000       0.91095595       0.09682486       0.38723649
Zn       5.86571000       4.47310000       3.07307000       0.01543214      -0.28818495       0.84673816
Zn       2.94998000       4.43964000       1.27489000       0.98285903       0.92521636      -0.06591849
Zn       3.13345000       1.44845000       7.22211000       0.12380060       0.21986796       2.35017557
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.64070466 magmom=7.9999619 free_energy=-157.6524606 stress="-0.02380867575695435 -0.0035083840676649576 -0.0010837004032258565 -0.0035083840676649576 -0.05596000509933294 -0.0058047647364596975 -0.0010837004032258565 -0.0058047647364596975 -0.04798196150285506" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.21594000       5.88943000       0.01432000      -1.93333432       1.55738991      -0.84088280
Cr       0.04678000       3.04249000       8.45223000       0.75567665      -1.50852776       0.25993369
Cr       2.97485000       3.07143000       4.28346000      -2.32860700      -3.24840145      -0.34196173
Cr       2.80747000       0.11539000       4.30014000       1.32092766      -0.59004664       1.30393374
O        5.75477000       0.12483000       1.85185000       0.65947779      -0.83137673       0.74506856
O        0.02022000       5.86313000       6.62051000      -0.23353888      -1.43280206       0.81757209
O        0.07353000       2.96863000       1.91118000      -0.55570673      -0.52907171      -0.51653673
O        0.22277000       3.00361000       6.53654000      -1.76534239      -0.06048997      -0.00521851
O        2.88269000       2.92409000       6.02266000       0.11384850      -0.71135198       2.56543614
O        2.84165000       2.80351000       2.51697000      -0.26882618       0.79201175      -2.37927578
O        2.98429000       5.69447000       6.22812000       0.37260607       0.25839369      -0.94024388
O        3.01309000       0.08407000       2.49778000      -0.23042895      -0.51720481      -1.45136968
O        1.60645000       4.53300000       4.35274000      -1.25488490      -0.49131946      -1.88068831
O        4.32049000       1.66558000       4.28237000      -0.74728932      -1.26602063      -0.38180320
O        4.12863000       4.27619000       4.34087000       3.90742869       4.29733971      -1.43900730
O        1.52474000       1.30497000       4.33614000      -0.46488903       1.52633882      -0.03054268
O        4.67414000       1.59581000       8.46915000      -0.74725741      -1.03944684      -0.19297235
O        1.44552000       4.52309000       8.37606000       0.48778997      -0.55352589       1.36591817
O        1.38366000       1.46656000       8.40148000       0.87175426      -0.01745937       0.74804246
O        4.54968000       4.32301000       8.46068000      -0.16761914       1.32086397       0.26224340
Zn       4.30926000       1.55103000       1.99655000       0.38484635       0.13503277       0.26188185
Zn       1.47745000       4.36549000       6.29500000       0.74235612       0.94445348       0.60838684
Zn       1.31765000       1.51182000       2.16851000       0.61869232      -0.39038294       0.11117080
Zn       4.54214000       4.34235000       6.29843000      -0.18471761       0.22497265       1.17706016
Zn       5.75253000       1.40265000       5.52920000       0.12896070       0.92986277      -1.08066309
Zn       5.78282000       4.38003000       3.06914000       0.38827423       1.22758062       0.92593628
Zn       2.91607000       4.50489000       1.24465000       0.46185649      -0.59860771      -0.49265560
Zn       3.11770000       1.37265000       7.25461000      -0.33205393       0.57179583       0.82123747
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.28775729 magmom=7.9999326 free_energy=-158.30197133 stress="-0.01807059717644833 0.001958398480707627 0.0012162279768050902 0.001958398480707627 -0.025188312871429464 -0.01318784697997261 0.0012162279768050902 -0.01318784697997261 -0.027859821888870245" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13833000       5.89563000       8.45687000      -2.47571445      -0.01332991       2.05560927
Cr       0.06580000       2.94531000       8.30988000      -0.92970903      -0.11435111       2.78548111
Cr       2.90560000       3.13603000       4.27006000       0.15465345      -2.75497714       0.34988098
Cr       2.89364000       0.00906000       4.27290000       0.96325052       1.94927187      -0.48541509
O        5.84601000       0.08498000       1.88028000      -0.20284122      -0.49817700       0.22500238
O        0.05007000       5.80239000       6.67654000      -0.22461750       0.25113851      -1.76638017
O        5.82421000       2.89000000       1.80875000       0.37822138       0.65422536       0.38782778
O        0.11562000       3.05964000       6.47364000       0.16751289       0.29936089      -0.42465257
O        2.99145000       2.85924000       6.16649000      -0.15921003       1.30701986      -0.52172148
O        2.76585000       2.88002000       2.40800000       0.63614793       0.13659382      -0.59329463
O        3.05095000       5.58011000       6.27624000      -0.45864703       2.13337084      -0.68506747
O        2.89438000       0.03881000       2.37259000       0.39018895       1.55675318       0.58606782
O        1.55806000       4.51879000       4.19264000       0.26926168      -0.74887450       0.44485405
O        4.20016000       1.61874000       4.25873000       0.58533015      -0.61228633      -0.14111444
O        4.40535000       4.60231000       4.31837000      -2.50094596      -0.57407245       0.55802694
O        1.61145000       1.34200000       4.41096000      -0.22389563       0.90338420      -0.20488421
O        4.58837000       1.51633000       8.37059000       1.17533189      -0.37679138       0.84909368
O        1.28678000       4.45025000       0.00255000       1.73893852      -0.62682671       0.09811160
O        1.33068000       1.37797000       0.01789000       1.29962446       1.13873098      -0.69029147
O        4.58316000       4.40687000       0.01247000       0.11273219       0.10421162      -0.18884500
Zn       4.42604000       1.57966000       2.00632000      -1.57987461      -0.78939397       0.68091182
Zn       1.53219000       4.47905000       6.32072000      -0.33783523      -1.01901045       0.26980095
Zn       1.29333000       1.49871000       2.21011000       1.20782455      -0.11358361       0.35601884
Zn       4.49723000       4.36091000       6.36362000       0.00393671      -0.66352933       0.42037965
Zn       5.82726000       1.43585000       5.53126000      -0.48301816      -0.34775449      -1.46024752
Zn       5.72691000       4.35350000       3.10387000       1.46437897       0.33590322      -1.62324921
Zn       2.91646000       4.53264000       1.20027000       0.25023306      -1.38168205      -1.04062619
Zn       3.07959000       1.32695000       7.32499000      -1.22125846      -0.13532393      -0.24127744
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.62224791 magmom=7.9998539 free_energy=-157.63082631 stress="-0.03523847457704708 0.0038296462701698166 0.005059149893195096 0.0038296462701698166 -0.04391516446224754 -0.006618835097409506 0.005059149893195096 -0.006618835097409506 -0.010855326400478706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81860000       5.90512000       0.01949000       3.75178567      -2.05588422      -0.06594647
Cr       0.04483000       2.84882000       8.32257000       1.78919641       2.19076213       1.18607334
Cr       2.86134000       3.03228000       4.28120000       0.53038853      -0.63461663      -0.96528138
Cr       3.02472000       5.90478000       4.22600000      -3.23232430       2.23572496      -0.83612237
O        0.03381000       5.86402000       1.87795000      -0.23228006       1.35973557       0.23554747
O        0.05320000       5.78216000       6.55134000       0.06479736       0.41011890       0.40454226
O        5.76909000       2.92043000       1.74167000       0.34809954      -0.72570566       1.46319317
O        0.01004000       3.12241000       6.45347000       0.76469812      -1.13575461       0.05172000
O        3.03317000       3.03460000       6.18647000      -0.54142895      -0.14542169       0.03279843
O        2.83124000       2.98819000       2.25089000       0.84792638      -1.10243237       1.54303220
O        3.04471000       5.86488000       6.14217000      -0.33675768      -1.12285180      -0.09032575
O        2.85747000       0.24145000       2.34264000       0.98887949      -1.02686455      -0.55892386
O        1.59076000       4.38261000       4.08714000       0.17405147       0.79837661       1.03438801
O        4.12314000       1.45432000       4.21389000       2.34769325       2.08208700       0.19360151
O        4.31383000       4.78753000       4.29122000       1.59137828      -3.45184591      -0.47729754
O        1.66967000       1.59448000       4.39273000      -1.14309498      -1.11624672      -0.56383862
O        4.71114000       1.39175000       8.39783000      -2.64560084       1.08985968      -0.35911892
O        1.33063000       4.24257000       0.13789000      -0.50612154       1.17514591      -1.93027846
O        1.40555000       1.47239000       8.48846000      -0.74747459      -0.57277937      -0.07978884
O        4.66534000       4.49724000       0.03794000      -2.02181952      -1.00874471      -0.37024196
Zn       4.45627000       1.57025000       2.05712000      -1.76035882      -0.54003906       0.70191917
Zn       1.57982000       4.54291000       6.35864000      -0.38160743      -0.67945964       0.36182574
Zn       1.33333000       1.47931000       2.27334000       0.33546722       0.73804302      -0.46619307
Zn       4.44065000       4.35940000       6.45579000      -0.43422312       1.05040361      -0.23232349
Zn       5.88065000       1.46010000       5.45376000      -0.29847847      -0.06182131      -0.54383687
Zn       5.73784000       4.34916000       3.06774000       0.80800779       0.03894536      -0.32982922
Zn       2.94017000       4.50241000       1.11854000       0.26376251       0.43733603       0.27961269
Zn       2.98371000       1.29455000       7.38379000      -0.32456171       1.77392947       0.38109284
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.2534845 magmom=7.9997633 free_energy=-158.26731524 stress="-0.0320969692619297 -0.004562601703893244 0.009267484787405033 -0.004562601703893244 -0.022458174762301462 -0.005624220883650533 0.009267484787405033 -0.005624220883650533 -0.03851453607479828" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78438000       5.82717000       0.08026000       1.18833928       0.96855613      -2.45874558
Cr       0.10609000       2.84407000       8.41662000      -2.16841790       0.28604583      -0.77181104
Cr       2.86083000       2.90072000       4.23848000       2.01115110       3.07219644       0.66212773
Cr       3.04335000       0.07478000       4.13453000       0.32661985      -2.23036773       0.93560703
O        0.03022000       0.06061000       1.89303000      -0.12834074      -0.09813190       1.35247517
O        0.05097000       5.82688000       6.50243000      -0.27566829      -0.66364187       0.67480950
O        5.84928000       2.82981000       1.88083000       0.34582218      -0.24382480      -0.57833416
O        0.05864000       2.99027000       6.55298000      -0.26668967       0.39625201       0.63448632
O        2.94241000       3.19470000       6.12754000      -0.03217282      -1.64092276       0.44735228
O        3.05793000       2.93388000       2.40448000      -0.91961427       0.76900626      -1.17489587
O        2.96412000       0.12268000       5.94709000      -0.14192859      -0.44328127       1.83579490
O        2.98781000       0.25126000       2.27106000      -0.81138549      -1.48338510      -0.95331836
O        1.71908000       4.40362000       4.18011000      -1.29877315       1.21464092      -0.52109487
O        4.35460000       1.55304000       4.22659000      -0.80575634      -0.42810580      -0.25881764
O        4.27496000       4.42942000       4.22072000      -0.21772856       0.61047763      -0.06294204
O        1.54723000       1.67137000       4.25707000       0.62297455      -1.60264504      -0.12392129
O        4.54414000       1.39906000       8.38300000       0.22794992       0.19424852       0.70838144
O        1.26561000       4.29397000       8.42514000       1.41130386       1.49393844       0.96315765
O        1.28990000       1.50265000       8.43398000       0.37974708      -1.30572608       0.80561614
O        4.49416000       4.42436000       0.00725000       0.69181464      -0.71041518      -0.19874038
Zn       4.39755000       1.53258000       2.14622000       1.00241893       0.13663644      -0.71638739
Zn       1.59913000       4.56708000       6.41225000      -1.20411262      -0.00702206      -0.80823768
Zn       1.40064000       1.49646000       2.31152000      -0.11517158       0.07822082      -1.36242621
Zn       4.37293000       4.40822000       6.52889000       1.02356576       0.59747609      -1.47576842
Zn       0.03080000       1.47617000       5.34167000      -0.89205412      -0.26998156       1.06717797
Zn       5.80218000       4.34851000       3.00251000       0.50704089       0.57929638       1.10840936
Zn       2.96948000       4.47303000       1.05321000      -1.29074764      -0.18595839       1.36769266
Zn       2.86509000       1.34688000       7.44747000       0.82981375       0.91641765      -1.09764725
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.71112863 magmom=8.0002127 free_energy=-157.72281453 stress="-0.012256423408671925 0.005439235304562497 0.00011647636569981836 0.005439235304562497 -0.01751232061168771 -0.001948471709967421 0.00011647636569981836 -0.001948471709967421 -0.05135307183481278" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82635000       5.79734000       0.03686000      -1.40932671       1.81484413       0.87036082
Cr       0.07293000       2.86984000       8.48203000      -1.90744344      -0.60564937       1.22088729
Cr       2.97069000       2.94215000       4.23161000      -0.92257641       1.25592404       0.59064425
Cr       3.04680000       0.04577000       4.09887000      -0.74439121      -1.20923397       0.64874560
O        5.86660000       0.11114000       1.95965000      -0.40026352      -1.13753228      -0.37159904
O        5.85511000       5.78254000       6.63811000      -0.19755750       0.44434355      -1.38009537
O        0.11134000       2.75883000       1.90730000      -0.84491462       1.67252053      -0.34246407
O        0.08056000       2.89504000       6.76003000      -0.01516393       0.30086248      -2.93485472
O        2.81819000       3.00559000       6.11034000       0.27940955       0.40290160       0.66101045
O        3.06842000       2.97119000       2.38345000      -1.14101864      -0.71923444      -1.21726483
O        2.89321000       0.15452000       5.98907000       0.84347162      -1.13618366       1.04352530
O        2.99964000       5.89754000       2.15486000      -0.11651438       2.03217351       1.53097901
O        1.73548000       4.59085000       4.17119000      -1.13716325      -1.29001448      -0.04542807
O        4.37822000       1.62487000       4.20143000      -0.79659213      -1.45043544       0.04482457
O        4.23579000       4.21776000       4.14472000       1.57278851       2.44775425       0.87866025
O        1.56222000       1.43911000       4.12802000       1.36122502       0.58932669       1.39031682
O        4.45299000       1.45494000       8.48634000       0.82129962      -0.15429940       0.41775469
O        1.34174000       4.55131000       8.42053000       0.40960663      -1.98171016       0.85663899
O        1.16527000       1.30561000       0.03662000       1.77032563       1.01582211      -0.04629185
O        4.49825000       4.26930000       8.45011000       0.90483003       0.33039621       0.68129683
Zn       4.37423000       1.49437000       2.19781000       0.79888664      -0.19300623      -1.49509348
Zn       1.56351000       4.58657000       6.42365000      -0.15190382      -0.42092122      -1.09723926
Zn       1.47669000       1.51808000       2.26867000       0.59568816      -1.10585679      -1.89455527
Zn       4.34817000       4.49252000       6.52066000      -0.61840238      -0.25484329      -1.46522994
Zn       0.03087000       1.47722000       5.29734000       0.26137435      -0.26436922       1.37641507
Zn       0.01223000       4.37062000       2.98449000       0.32935081       0.20913120       0.68513915
Zn       2.93645000       4.43212000       1.05771000      -0.20225809      -0.91515558      -0.04400033
Zn       2.77803000       1.45849000       7.45383000       0.65723343       0.32244525      -0.56308284
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.45589459 magmom=8.0000202 free_energy=-157.47417867 stress="-0.03381649402857146 0.0009605891884950416 -0.004271306915328071 0.0009605891884950416 -0.04479496711427734 0.010388334453219853 -0.004271306915328071 0.010388334453219853 -0.04024400976953764" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82388000       5.85328000       0.02379000       1.06738900      -0.56134490       0.33761553
Cr       5.81177000       2.85848000       0.06663000       2.38199971      -0.32502349      -2.24777912
Cr       3.05005000       3.05458000       4.26696000      -1.31201104      -1.88517409      -1.25275487
Cr       3.00172000       5.83531000       4.12410000       0.26186358       0.74707726       1.95069934
O        5.76312000       5.88868000       1.89770000       0.27032533       1.11278753      -0.00039872
O        5.74496000       5.83382000       6.60731000       0.99498650       0.32118547      -0.00513949
O        0.11254000       2.96870000       1.82358000      -0.12257756      -1.48182131       1.56803444
O        0.08421000       2.88159000       6.63900000      -0.08744709       0.91056171       0.38396775
O        2.80297000       2.89209000       6.11793000       0.75550679       2.12633655       0.45421119
O        2.84664000       2.88848000       2.21127000       1.68429272      -0.17858604       1.40054355
O        2.98064000       5.86576000       6.16503000      -0.91273110       0.64180714       0.23342514
O        2.96547000       0.00830000       2.35412000       0.18482989      -0.57190363      -2.32437897
O        1.63622000       4.54941000       4.14757000       0.34986182      -1.19408988       1.10508786
O        4.17980000       1.46578000       4.20253000       2.76162350       0.39472279       0.30146486
O        4.37560000       4.48797000       4.24102000      -0.10038240      -0.32853670       0.09886112
O        1.84081000       1.31961000       4.22453000      -2.82668887       1.76981623       0.46122992
O        4.57238000       1.47964000       0.16700000      -1.41160724      -0.52296868      -1.34309646
O        1.36288000       4.51886000       0.08295000      -1.41537784      -0.62928619      -1.77487421
O        1.29144000       1.27027000       0.13583000       0.09746627       1.25016478      -0.44843360
O        4.69661000       4.23657000       0.01676000      -3.11167373       2.01991120      -0.13392879
Zn       4.39899000       1.44521000       2.17254000       0.12012812       0.46295362       0.17869837
Zn       1.50638000       4.58659000       6.37986000      -0.84263109      -0.96501259       0.14577716
Zn       1.57770000       1.48699000       2.12958000      -1.24314022      -0.76086316      -0.02010810
Zn       4.30075000       4.56103000       6.42973000       0.78353328      -1.88162524       0.07728314
Zn       0.03915000       1.45835000       5.33515000      -0.01291031      -0.23644165      -0.29381522
Zn       0.12247000       4.40994000       3.00772000      -0.39677677       0.20491900       0.98426695
Zn       2.88879000       4.35895000       1.08419000       1.22829478       0.72919007       0.22391675
Zn       2.72688000       1.58765000       7.42565000       0.85385399      -1.16875580      -0.06037550
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.56249144 magmom=8.0006285 free_energy=-158.57899921 stress="-0.008032491039329988 0.0056170716219204 0.0004069851110886963 0.0056170716219204 -0.00775342686238753 0.004947061857663577 0.0004069851110886963 0.004947061857663577 -0.038484253065191154" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86397000       5.88464000       0.02402000      -0.58759337      -0.96765155      -0.89883787
Cr       5.75635000       2.84793000       0.02596000       0.21791675       1.79030574      -0.29278519
Cr       3.06022000       3.05479000       4.25094000       0.55389694      -3.51739638       0.07020085
Cr       2.95386000       5.77806000       4.24830000       0.41596342       3.38620533       0.34708239
O        5.76142000       0.03192000       1.84943000       1.27310196       0.08925666       1.23716341
O        5.82901000       0.01261000       6.59379000      -0.20286261      -0.82437916       0.74902379
O        0.04346000       2.91964000       1.90326000       0.03589622      -0.65440823       0.17647832
O        0.04923000       3.02968000       6.61452000      -0.52441945      -0.00362960       0.02931265
O        2.96337000       3.15312000       6.10359000      -0.00029076      -1.00613182       1.59966863
O        2.95243000       2.80970000       2.38011000       0.50145579       0.62917682      -0.86334535
O        2.88072000       5.83889000       6.31174000      -0.35073945       0.88514422      -0.65292100
O        2.95328000       5.87120000       2.35825000      -0.43653455      -0.17252684      -0.16109536
O        1.66492000       4.28755000       4.31159000      -0.82807637       1.78074041      -0.59244881
O        4.32177000       1.40800000       4.28121000      -0.45830588       0.52203494      -0.45284866
O        4.45112000       4.62255000       4.31939000      -0.64413934      -1.13880286      -0.58960540
O        1.72525000       1.50215000       4.37015000       0.39681810      -0.81987165      -0.67743691
O        4.50404000       1.45903000       0.05630000      -0.10254421       0.22766010      -0.72250564
O        1.14748000       4.34791000       8.45372000       1.35635675       0.46619776       0.85599477
O        1.37661000       1.46225000       0.11856000      -1.57351943      -0.18243208      -0.91060314
O        4.50032000       4.45776000       0.08052000       0.15102343      -0.77186216      -1.04856973
Zn       4.43468000       1.42310000       2.14796000      -0.21594899       0.37812489       0.92740233
Zn       1.40771000       4.54349000       6.35072000      -0.36809618      -0.61184956       0.39786942
Zn       1.61070000       1.41410000       1.99817000      -0.66202552       0.06620334       1.67651106
Zn       4.30422000       4.53566000       6.34753000       1.82016527      -0.18667340       1.48716877
Zn       0.05223000       1.43727000       5.36784000      -0.06547740       0.87509536      -0.33563758
Zn       0.20344000       4.46005000       3.06734000      -0.76140059      -0.07614543      -0.02569748
Zn       2.89013000       4.31488000       1.11225000      -0.36462812       0.24487714       0.01491213
Zn       2.73245000       1.65598000       7.37715000       1.42400760      -0.40726201      -1.34445041
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.17116341 magmom=7.9998006 free_energy=-158.18164469 stress="-0.015049056643930279 0.0006697493310470357 -0.00029323013699039994 0.0006697493310470357 -0.02606429572611574 0.010035021733104546 -0.00029323013699039994 0.010035021733104546 -0.034631537815284545" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86007000       5.86945000       8.48797000      -1.33609209       0.86463826       1.99294829
Cr       5.72857000       2.91913000       8.45212000      -1.35670254       0.28408866       1.86598328
Cr       3.06318000       2.88422000       4.26263000      -0.80184151       1.91882861       1.29688054
Cr       2.94227000       5.89624000       4.41053000       0.62407762      -0.29313340      -1.85828243
O        0.10187000       0.09985000       1.92882000      -1.06433342      -0.77997434      -0.27049275
O        0.01273000       5.89530000       6.70960000      -0.77594536       0.28518929      -2.76054888
O        5.86874000       2.75469000       1.95117000       0.95457230       1.31831391      -0.33272560
O        5.78925000       3.11518000       6.65903000       0.47992932      -1.20317142      -1.90100196
O        3.07066000       3.18253000       6.21494000      -1.20966789      -0.18580443      -0.93821275
O        3.18955000       2.90686000       2.47582000      -0.96532806      -0.52073522      -1.65327434
O        2.67973000       0.09695000       6.23014000       0.74145404      -1.05008896      -0.03375270
O        2.86847000       5.80866000       2.36575000       0.41121692       1.41540951       0.58152583
O        1.69475000       4.29512000       4.36607000      -0.42260797       1.01479320      -0.38921852
O        4.32518000       1.47033000       4.30292000       0.31554045      -1.11111524       0.20561018
O        4.34234000       4.48781000       4.24656000      -0.17244870       0.20035057       0.56582093
O        1.70699000       1.60148000       4.34120000      -0.05017126      -1.02031817      -0.28014241
O        4.43293000       1.48414000       8.32110000       0.96062523       0.11658579       1.45236460
O        1.14609000       4.32202000       0.00557000       1.29986691       0.67733709       0.78615084
O        1.15700000       1.59691000       8.43070000       1.74180650      -1.28962165       0.03017540
O        4.40938000       4.55747000       8.46772000       0.50758921      -0.84371365       0.12113623
Zn       4.46228000       1.41471000       2.16288000      -0.11990579      -0.87917566       0.09576378
Zn       1.30701000       4.47272000       6.34689000       1.60766882      -0.57366096      -0.17137999
Zn       1.59725000       1.34002000       1.95490000       0.13880069       1.12333245       0.39650025
Zn       4.40647000       4.50164000       6.33749000      -0.10834066       1.06027643       0.41428559
Zn       0.06099000       1.45761000       5.39350000      -0.17051522       0.68339793       0.39973841
Zn       0.23328000       4.49764000       3.11873000      -0.85577575      -1.01111675      -0.31373609
Zn       2.87601000       4.29249000       1.13900000      -0.14560942       0.42739686      -0.23251713
Zn       2.80476000       1.69193000       7.27249000      -0.22786238      -0.62830871       0.93040139
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.48123526 magmom=8.000003 free_energy=-157.49905514 stress="-0.026329948841056015 -0.0034457274050369168 -0.004985299664410133 -0.0034457274050369168 -0.04187273020280487 0.008422972058637096 -0.004985299664410133 0.008422972058637096 -0.03415284639010506" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78672000       5.88990000       0.04092000       1.55754665       1.21201649      -1.47809329
Cr       5.67554000       2.99725000       8.48301000       2.51064651      -1.10627423       0.04207654
Cr       3.04056000       2.82070000       4.33249000      -1.15837790       3.33382462      -2.33759671
Cr       2.97279000       0.08485000       4.44084000      -0.31966310      -3.21284000      -2.68305585
O        0.10038000       0.02431000       1.91343000      -1.26537015       0.61058859       0.50695145
O        5.81238000       5.88308000       6.48919000       0.33756323      -0.77739044       0.82745937
O        0.07845000       2.83952000       1.88484000      -0.05788134      -0.07367902       0.32309815
O        5.72930000       2.96855000       6.46959000       0.35462237       2.02313783       1.52887346
O        2.90959000       3.15393000       6.10451000       0.11233519       0.41676495       1.26160324
O        3.17482000       2.88334000       2.35044000      -0.49233241      -1.10003013       0.52802757
O        2.66460000       0.07057000       6.13865000       0.61780054      -0.30809778       2.13806193
O        2.90515000       0.08551000       2.52066000       0.89487645      -0.77307628      -1.51182809
O        1.69646000       4.51617000       4.31041000      -0.60273714      -1.03873707       0.02023870
O        4.28516000       1.37947000       4.37028000       1.18681378       0.73247506      -0.15214837
O        4.16577000       4.40714000       4.24963000       1.52150295       0.47021036       0.05854780
O        1.70542000       1.49860000       4.21375000      -0.86295457       0.71698945       0.37184030
O        4.52968000       1.52328000       8.37070000      -1.63975695      -0.40810353       0.66040406
O        1.30991000       4.47147000       0.15631000      -1.49563096      -0.25777929      -2.00202662
O        1.11552000       1.53158000       8.24784000       1.13066504      -0.18732186       1.16819071
O        4.50563000       4.48789000       8.40638000      -1.30536753      -0.03040288       0.82777203
Zn       4.48430000       1.36637000       2.17827000       0.08542469       0.24456602      -0.00614872
Zn       1.28581000       4.37348000       6.34589000       0.70313886       0.41231340       0.09795446
Zn       1.58876000       1.33369000       1.94906000      -0.28395513       1.54860336      -0.18320168
Zn       4.50362000       4.52674000       6.34389000      -1.75779113      -0.35748621      -0.83194700
Zn       0.06703000       1.51288000       5.43616000       0.56188375      -0.95353134      -1.24401791
Zn       0.20867000       4.47873000       3.14739000      -0.87460982      -0.92660804      -0.12347499
Zn       2.85309000       4.30181000       1.16445000       0.73591679       0.89626645       0.58321786
Zn       2.87727000       1.67909000       7.22054000      -0.19430866      -1.10639850       1.60922161
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.69845224 magmom=8.0010468 free_energy=-157.71358165 stress="-0.031157419813724448 3.710647704390719e-05 6.037886132160443e-06 3.710647704390719e-05 -0.03069931229894027 0.001285305673086002 6.037886132160443e-06 0.001285305673086002 -0.01666575953821333" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78687000       0.06387000       0.01317000      -0.19292946      -0.94221008      -1.46295781
Cr       5.76488000       3.03641000       0.05779000       0.06870637      -0.30989619      -1.51543777
Cr       2.96359000       2.94906000       4.25853000      -0.73047252      -0.32742223      -0.54243842
Cr       2.98757000       0.03207000       4.31064000      -1.01148523       0.45002375       0.81215581
O        5.70459000       5.89034000       1.88462000       2.27363886      -0.46366301       0.10634826
O        5.82821000       5.79393000       6.41474000       0.97296681       1.26739912       1.64482596
O        0.17147000       2.97621000       1.81116000      -0.16398392      -0.75646187       1.59663287
O        5.74864000       3.09750000       6.56071000      -0.37179248      -1.68937913       0.54858141
O        2.76307000       3.19890000       6.12153000       1.88522880      -1.89765551       0.95523173
O        2.97417000       2.67326000       2.32945000       0.92530313       1.95437051      -0.45726083
O        2.85563000       5.84035000       6.30968000       0.41062811      -0.27953474      -1.28377670
O        3.11332000       0.11407000       2.44172000      -2.13144423      -2.03536459      -1.09702032
O        1.65351000       4.59483000       4.22667000       0.09979204      -1.14292753      -0.03822510
O        4.34680000       1.38005000       4.42836000      -1.37057432       0.91484068      -0.76305488
O        4.18531000       4.45322000       4.28529000       1.82040117      -0.71009661      -0.71360877
O        1.54152000       1.42569000       4.14253000       1.00830890       0.68381959       0.38738235
O        4.48329000       1.49995000       0.10733000      -0.16262783       0.47712141      -1.04423142
O        1.19696000       4.62651000       8.44200000       0.82508830      -1.44178882       0.87898703
O        1.23007000       1.40009000       8.30364000       0.01821408       1.31360336       1.07634954
O        4.45803000       4.37443000       0.05126000      -0.01805415       0.50946792      -0.16380447
Zn       4.51639000       1.33193000       2.19425000      -0.43562290       2.65074952       0.63391433
Zn       1.30719000       4.28194000       6.35510000       0.69706102       2.74002874      -0.04015514
Zn       1.56868000       1.42291000       1.93809000      -0.51247408      -0.67160231       0.31148062
Zn       4.49701000       4.53647000       6.30380000      -3.05785879      -0.39743339      -0.03312577
Zn       0.11096000       1.53642000       5.43621000       0.18642524      -0.34032035      -0.09008116
Zn       0.11706000       4.39746000       3.16392000      -1.08224708       0.33763781      -0.14219672
Zn       2.85641000       4.36542000       1.23089000      -0.00782041       0.19412149       0.07623892
Zn       2.95026000       1.59249000       7.25517000       0.05762455      -0.08742754       0.35924643
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.06910699 magmom=7.9998631 free_energy=-157.08461617 stress="-0.012649145909943864 0.011612591725817299 0.0028006649652392683 0.011612591725817299 -0.03950906418693886 -0.011088886474406857 0.0028006649652392683 -0.011088886474406857 -0.06372342214619339" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80658000       0.11982000       8.39641000      -0.90654283      -1.24609315       3.32827922
Cr       5.88033000       3.06220000       0.08810000      -1.84697531      -0.33692903       1.19475167
Cr       2.85340000       3.06548000       4.13132000       1.51503601      -2.84937896       2.10939283
Cr       2.95307000       5.89497000       4.20432000       0.47765016       1.54956319       0.45958477
O        5.81479000       5.82360000       1.85287000       0.71334337       1.09114022       0.11263632
O        0.12375000       0.00768000       6.65507000      -0.63289110       0.08576602      -2.50999327
O        0.18246000       2.96590000       1.90869000      -0.61716654      -0.92750369       0.19977534
O        5.70067000       3.03539000       6.81292000       0.09895689      -0.47130369      -3.46356877
O        2.90195000       2.92740000       6.20860000      -0.66592867       1.78084742      -1.59037362
O        2.91411000       2.80960000       2.35648000       0.68904999       0.11400680      -1.06367872
O        3.07940000       5.72645000       6.17214000      -2.67796201       2.15261280       0.11846742
O        2.99547000       5.82096000       2.28786000      -0.23937967       4.16827335       2.00078442
O        1.65847000       4.42171000       4.14325000      -0.86957218       0.36712559       0.91360615
O        4.16330000       1.60467000       4.32849000       1.10978447      -0.61242018      -0.47431194
O        4.35594000       4.40152000       4.17906000      -1.94126903       0.18237463       1.30758217
O        1.60680000       1.48069000       4.15225000      -0.43192214       0.07882324       0.05241305
O        4.45065000       1.56109000       0.16469000       0.96897739      -0.52490116      -0.35107045
O        1.14810000       4.51564000       8.36471000       1.99675653      -0.09299512       1.46166998
O        1.29779000       1.45557000       0.06447000       0.14094457       0.47453827      -1.85996543
O        4.46144000       4.33068000       0.17841000       0.62989110       0.98182350      -1.10225983
Zn       4.53457000       1.40320000       2.23941000      -0.33923382      -0.01502664       0.11033934
Zn       1.38006000       4.30182000       6.36415000       1.25570319       0.22706637      -0.07902742
Zn       1.51537000       1.49141000       1.94030000       0.45545690      -1.53396945       1.79370018
Zn       4.35990000       4.50812000       6.26259000       1.87603282      -2.58325689       0.92375425
Zn       0.16655000       1.52974000       5.42509000      -0.94330901       0.41432121      -0.12715488
Zn       5.84479000       4.31929000       3.16333000       0.81487797       0.97880243      -0.96416534
Zn       2.85806000       4.43164000       1.29437000      -0.32045580      -2.47853028      -3.02401539
Zn       3.03588000       1.46979000       7.32410000      -0.30985321      -0.97477682       0.52284794
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.95277028 magmom=7.9994862 free_energy=-157.95920944 stress="-0.019843181261829584 0.011013460845027955 -0.0047470882930511936 0.011013460845027955 -0.0350243951331536 -0.004002956151486991 -0.0047470882930511936 -0.004002956151486991 -0.043809937661524516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79908000       0.11445000       8.45776000       1.70197043      -0.88027618      -0.02057004
Cr       5.87924000       3.07295000       0.12596000       1.37485812      -1.51402505      -1.92798167
Cr       2.84892000       3.01949000       4.13852000       0.03453427      -1.40260965       0.81648974
Cr       2.93378000       0.02256000       4.15526000      -0.54727341       0.64623837       1.91150960
O        0.18441000       0.00986000       1.82556000      -1.30626022      -0.53255655       0.83128202
O        0.13703000       0.07813000       6.59837000      -0.65005165      -2.02703502       0.58065952
O        0.05443000       2.80555000       1.99091000      -0.22206347       0.77371386      -0.12735660
O        5.70143000       2.90248000       6.60962000       0.19289868       2.43644873       1.08091363
O        2.92294000       2.94365000       6.03049000      -0.49568140       0.17702137       1.19798371
O        3.01013000       2.98245000       2.29814000      -0.08695960      -1.33624357       0.53988150
O        2.89365000       0.01687000       5.99092000       0.36769751      -0.77359341       1.73987337
O        2.83298000       0.22048000       2.41017000       1.54570675      -1.95596485      -2.70917086
O        1.55107000       4.40916000       4.22507000      -0.48234960       0.75214791      -0.18192269
O        4.14150000       1.59990000       4.16574000       1.84019156      -1.16636875       1.05986067
O        4.17683000       4.40251000       4.24736000       0.69411546       1.05181466      -0.74112033
O        1.67264000       1.51260000       4.19144000      -1.27415853       0.12829732      -0.10557494
O        4.59866000       1.51710000       0.11131000      -0.98132698       0.00150500      -0.10255581
O        1.37289000       4.36494000       0.06835000      -1.05344111       0.73445976      -1.30636706
O        1.32693000       1.57376000       8.47356000       0.37911672      -0.48971604      -0.25039625
O        4.61884000       4.44841000       0.09105000      -1.66381614       1.42568925      -0.39322779
Zn       4.53193000       1.47479000       2.28206000      -0.23273036      -0.48582594      -0.79010037
Zn       1.49483000       4.34006000       6.36705000      -0.72869088       0.16354689       0.21430454
Zn       1.48517000       1.47767000       2.00970000       0.41755205       0.71545658      -0.00950907
Zn       4.29954000       4.39349000       6.27367000       1.11449733      -0.08085478       1.00407375
Zn       0.17247000       1.54151000       5.41043000      -0.36933119      -0.13343816      -0.98505387
Zn       5.74536000       4.30946000       3.11736000       0.71326343       1.13014145       0.05962127
Zn       2.84767000       4.42429000       1.23526000       0.73791007       1.66234390      -0.87266210
Zn       3.08940000       1.34262000       7.39501000      -1.02017784       0.97968292      -0.51288387
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.70417426 magmom=7.999797 free_energy=-158.7182086 stress="-0.015476730647597777 -0.007013277808528612 -0.00012913531336931615 -0.007013277808528612 -0.01912019487882918 -0.010024072727999702 -0.00012913531336931615 -0.010024072727999702 -0.022992958985761282" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00382000       0.06493000       0.03444000       1.38769154      -0.27898896      -1.23111033
Cr       0.01859000       3.02337000       0.05518000      -0.50439532       0.01815816      -1.56640449
Cr       2.86817000       2.91897000       4.19784000       0.06620308       1.99428006      -0.08216908
Cr       2.88217000       0.08200000       4.19958000      -0.41092821      -1.22103090      -0.01929122
O        0.12581000       0.02422000       1.89417000      -0.53993568       0.09286296       0.16285813
O        5.88077000       5.75242000       6.61361000      -0.00266809       1.06423765      -0.46252937
O        5.84064000       2.82386000       1.97319000       0.99651014       0.46934451      -0.05980011
O        5.79826000       3.15133000       6.56616000       0.70899965      -1.56990406      -0.12373010
O        2.85978000       2.99878000       6.03951000       0.46855966      -0.69780444       1.28704938
O        3.04001000       2.91403000       2.35212000      -0.47010888       0.26260093      -0.64096626
O        2.78792000       0.06348000       6.07291000       0.41330841      -1.14691767      -0.03803361
O        2.99170000       0.18634000       2.19340000      -0.22267956      -0.07292675       0.97395822
O        1.44303000       4.51522000       4.25382000       0.92142858      -0.47130609      -0.44383005
O        4.35205000       1.40382000       4.25757000      -0.83708785       0.84261538       0.34426750
O        4.07309000       4.54878000       4.21898000       1.02349505      -1.07018395      -0.22837941
O        1.57789000       1.55076000       4.17819000       0.49087018      -0.33270804      -0.54445426
O        4.62177000       1.45921000       0.04600000      -0.53473805       0.79980559       0.04117716
O        1.37889000       4.36877000       8.48483000      -0.13977229       0.98281924      -0.10730122
O        1.32373000       1.60131000       8.31372000      -0.11317276      -1.25524481       0.92089980
O        4.60052000       4.65046000       8.47125000      -1.00695957      -1.42412557       0.65755964
Zn       4.51464000       1.49705000       2.27309000      -0.42073252      -0.89152774      -0.72348369
Zn       1.54637000       4.37957000       6.38854000      -1.44900256       0.73507403      -0.02990333
Zn       1.48301000       1.49162000       2.08151000       0.37871024       0.25637323      -0.51547065
Zn       4.31219000       4.29644000       6.32337000       0.37028889       1.50594989       0.03985988
Zn       0.14525000       1.54593000       5.37694000      -1.31037386      -0.45952674       1.39598136
Zn       5.70631000       4.36210000       3.07667000       0.45117610       0.79458219       0.77939141
Zn       2.87575000       4.47919000       1.15038000       0.68413834      -0.10701436       0.08380930
Zn       3.08780000       1.28632000       7.43253000      -0.39882467       1.18050626       0.13004540
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.39308073 magmom=8.0000149 free_energy=-158.41006372 stress="-0.02035380280590848 -0.016075619276693418 0.005697140103968243 -0.016075619276693418 -0.017209711396382898 -0.005989604133162496 0.005697140103968243 -0.005989604133162496 -0.031025495095028666" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11672000       5.90627000       0.00925000      -3.13826498       0.58178233      -0.21851173
Cr       0.03526000       2.96560000       8.39456000      -1.72786044       0.27976155       1.96742056
Cr       2.89918000       2.92038000       4.26380000       0.55456701       1.54071787       0.24736019
Cr       2.82822000       0.07564000       4.25300000       1.53886502      -1.30392293      -0.67535302
O        5.85257000       0.04477000       1.87840000       0.82920449       0.94412975      -0.05165965
O        5.73185000       5.75678000       6.67761000       0.42315717       1.14149510      -1.44674236
O        0.05023000       2.97940000       1.79338000      -0.07623616      -0.68574467       0.78667728
O        0.10938000       3.11084000       6.60221000      -0.54709849      -0.96359604      -2.08218615
O        2.88831000       2.89014000       6.22174000       0.20789749       0.58672199      -0.14905633
O        2.95377000       2.88136000       2.37088000       0.50006690       0.22256227      -1.20792255
O        2.81297000       5.79951000       6.13734000       0.58011669       0.58676312       0.30558413
O        3.14038000       0.09785000       2.20696000      -1.94704560       0.76411783       1.22994627
O        1.58793000       4.52392000       4.16202000      -0.69448417      -0.52008016      -0.01404637
O        4.31157000       1.35400000       4.43474000      -1.19525952       0.95022343      -1.34036111
O        4.09820000       4.52163000       4.14605000       0.45159438      -0.63268262       1.08020915
O        1.56168000       1.53920000       4.10030000      -0.57030513      -0.95134206       1.36299618
O        4.66284000       1.53596000       8.45306000      -0.24731771      -0.19121381       0.24573025
O        1.24458000       4.48682000       8.40499000       2.23607874      -0.76316800       1.38068450
O        1.24893000       1.49245000       8.35819000       2.06102299      -0.25368704       0.55106464
O        4.46437000       4.53005000       8.47422000       1.41292923      -0.85826039      -0.69592103
Zn       4.47336000       1.47550000       2.22473000       0.43011895       0.92472178      -0.36159295
Zn       1.52717000       4.45317000       6.39969000      -0.51501851      -0.47389332      -0.78157832
Zn       1.49917000       1.52714000       2.12138000      -0.16531003      -0.25376075      -1.08409328
Zn       4.34813000       4.27821000       6.38055000      -0.27965886       0.69456240      -0.02545656
Zn       0.06325000       1.51817000       5.41545000       0.06880249      -0.66571726       0.66799465
Zn       5.69556000       4.45930000       3.07471000       0.69691615      -0.22668304       0.18791285
Zn       2.94896000       4.52550000       1.07716000      -0.55134405      -1.11718201       0.52617496
Zn       3.05409000       1.29792000       7.45701000      -0.33613405       0.64337468      -0.40527421
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.32492074 magmom=7.999879 free_energy=-157.33289582 stress="-0.0335453691698258 -0.008515251722489747 0.003734489495304462 -0.008515251722489747 -0.04489194846326396 0.0011260254060499145 0.003734489495304462 0.0011260254060499145 -0.028847937462051877" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07896000       5.85682000       8.43617000       0.21427520       0.45580434       0.22318156
Cr       5.86205000       2.90354000       8.32025000       2.98899008      -0.59637421       1.76756508
Cr       2.95136000       3.00444000       4.34686000      -2.71799781      -2.37225516      -0.50332674
Cr       2.84864000       5.89635000       4.27725000       0.09576117       0.41838005       0.89579669
O        5.84037000       0.20039000       1.79374000      -0.52654703      -0.93319179       1.61091244
O        5.69930000       0.06299000       6.58655000       0.41071849      -3.27088355       1.03844868
O        0.14381000       3.03899000       1.67631000      -0.50755346      -0.36621083       1.40625706
O        0.24078000       2.91996000       6.44498000      -0.09411000       3.09629912       1.60046895
O        2.97202000       2.87132000       6.26289000      -0.31311366       1.15567367      -0.75612614
O        2.95216000       2.91589000       2.29910000       1.12932658      -0.03567598       0.15065160
O        2.97438000       5.70878000       6.19594000      -0.55898106       0.74547534       0.15026027
O        2.91836000       0.13932000       2.50080000       0.68026322      -0.78873234      -2.77156148
O        1.71285000       4.38887000       4.07422000      -1.51683884       0.34060825       0.77039275
O        4.00168000       1.53539000       4.37630000       2.72570265      -1.19829275      -0.32823000
O        4.22762000       4.29525000       4.28972000       1.78774375       2.16067487       0.05496950
O        1.51250000       1.42461000       4.26820000      -0.14258915       0.10992451      -0.18818886
O        4.68643000       1.57574000       8.39283000      -1.41486965      -1.86579492       0.29285768
O        1.41776000       4.54906000       0.07911000      -1.32080435      -0.42654260      -1.79626252
O        1.39291000       1.31863000       0.03081000       0.01956877       0.92343995      -0.42062168
O        4.60667000       4.20191000       8.38408000      -1.09490178       2.56722041       0.52320207
Zn       4.43869000       1.49697000       2.14608000      -0.31577970       1.19797017      -0.08498907
Zn       1.46448000       4.51830000       6.37231000      -0.24643506      -0.71431202       0.07301922
Zn       1.51241000       1.55510000       2.11801000      -0.44791125       0.39877280       0.05925479
Zn       4.37739000       4.30446000       6.43762000       0.30737539       0.06518908      -0.87250005
Zn       5.83758000       1.43925000       5.48342000      -0.03675992       0.19694940      -3.16966521
Zn       5.72259000       4.56420000       3.07936000       0.69963107      -0.67247356      -0.73062643
Zn       3.01558000       4.51954000       1.02798000       0.58492639      -0.55900085       1.62216288
Zn       2.99653000       1.34903000       7.45859000      -0.38909005      -0.03264140      -0.61730307
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.603589 magmom=8.0001352 free_energy=-157.62203966 stress="-0.011695189454608224 0.013846854548983817 0.00624766553203221 0.013846854548983817 -0.01685487600394275 0.007419468206984837 0.00624766553203221 0.007419468206984837 -0.04142919925198799" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03607000       5.84497000       8.40624000       0.85687213      -0.47318575       2.89599866
Cr       0.05234000       2.80236000       8.38777000       0.63117001       0.69372379       1.17488654
Cr       2.91366000       3.00917000       4.39556000       0.35983228      -1.73263534      -2.27674253
Cr       2.87564000       5.83295000       4.32438000       0.47609483       0.95930639      -1.08566256
O        5.78221000       0.19444000       1.92219000      -0.11673959       0.50139191      -0.75578452
O        5.79987000       5.70349000       6.60676000      -0.23858169       2.40303632      -1.63484221
O        0.12142000       2.99338000       1.75479000      -0.08458901      -0.15302496       0.57351223
O        0.25131000       3.11858000       6.55666000      -1.34033972      -2.74360555      -0.31865716
O        2.98780000       3.04801000       6.14688000      -0.30309239      -1.03973015       1.94020091
O        3.13760000       2.95250000       2.28102000      -1.26178000      -0.01064706       0.70995602
O        3.04354000       5.78713000       6.23782000      -0.97399265      -0.21853140      -0.14029649
O        2.76540000       0.00424000       2.41513000       0.81140103       0.35353224      -0.39282090
O        1.58803000       4.29165000       4.14701000       0.52080349       0.47787440       0.58444061
O        4.10305000       1.52332000       4.22620000       0.92971184      -0.62297295       0.53707082
O        4.51298000       4.31557000       4.44762000      -2.03814066       0.48202395      -1.02225738
O        1.52559000       1.29244000       4.46673000       0.31918316       1.01871281      -0.90172122
O        4.58440000       1.37487000       8.38314000       0.87227991       0.93728373       0.09814902
O        1.39373000       4.51260000       8.44514000       0.22406295      -0.90001006       0.42482830
O        1.48408000       1.28467000       0.11434000      -1.50668010       0.95568458      -0.86072816
O        4.68195000       4.27512000       8.39736000      -1.09740307       0.48055615       0.99398900
Zn       4.38929000       1.58169000       2.05910000       0.47741885      -0.80314703       0.35239018
Zn       1.39723000       4.55911000       6.34092000       2.47273673       0.08574773      -0.45463700
Zn       1.51002000       1.60178000       2.11175000       0.33003468      -0.34934758       0.75911129
Zn       4.41816000       4.34052000       6.45574000      -0.14632906      -0.17341765      -0.48715687
Zn       5.71185000       1.36131000       5.42689000       0.12841335       0.75125955      -0.35560667
Zn       5.79833000       4.63931000       3.04492000       0.24108191      -1.37004568       0.28689814
Zn       3.09370000       4.48457000       1.06457000      -0.58917238       0.13051119       0.28022150
Zn       2.91874000       1.40926000       7.41554000       0.04574318       0.35965643      -0.92473954
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.66604368 magmom=7.9999763 free_energy=-157.68271839 stress="-0.026548132576520493 0.00982695787443112 0.002423100961279487 0.00982695787443112 -0.032046293675389526 0.010742417169591494 0.002423100961279487 0.010742417169591494 -0.03683527236874283" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04276000       5.81698000       0.02709000      -0.48401831      -0.10176527      -0.25295777
Cr       0.18017000       2.74490000       0.03203000      -2.73719090       3.31511644      -1.66024309
Cr       2.89859000       2.93583000       4.32771000       1.30785954      -1.09810306       0.47761895
Cr       2.91814000       5.82783000       4.30999000       0.96428889       0.07829358      -1.87611191
O        5.72706000       0.21826000       1.88891000       1.31155247      -0.41904711       0.02107758
O        5.86209000       5.79777000       6.53300000      -0.16466822      -0.21022942       1.07197622
O        0.05012000       2.91629000       1.89502000      -0.01586382       0.66261565       0.61466521
O        5.88007000       2.84118000       6.72366000      -0.12766539       0.53021771      -1.06638915
O        2.91524000       3.05197000       6.24736000       0.26845493       0.31163314       0.20733176
O        3.07076000       2.98143000       2.44072000      -1.06525640      -0.42995758      -1.27256963
O        2.93679000       5.85397000       6.16006000       0.67165349      -0.24057267       1.07792184
O        2.78894000       5.85552000       2.33985000      -0.21676498       1.42249194       0.76299355
O        1.57597000       4.31770000       4.34165000      -0.53197639       0.75871990      -0.98880428
O        4.29444000       1.30091000       4.13568000      -1.69254052       0.93334794      -0.82457157
O        4.37251000       4.44887000       4.38131000      -1.04856974      -0.11702050      -0.68275216
O        1.70239000       1.31798000       4.47127000      -1.01636143       1.00061605      -0.99888797
O        4.64194000       1.32335000       8.39152000      -1.13267876       1.05855015       0.51892278
O        1.29520000       4.34545000       8.36754000       1.37513392       0.19168188       1.27003949
O        1.28402000       1.39832000       0.01159000       2.85780510      -1.53663528       0.05791386
O        4.62717000       4.52111000       0.10333000       0.37786118      -1.74681119      -1.39441918
Zn       4.35829000       1.63453000       1.98508000      -0.16783442      -0.99510147       0.64956313
Zn       1.44220000       4.58379000       6.29186000      -0.03533270      -1.53809474       0.73593825
Zn       1.52402000       1.63488000       2.14817000       0.36074121      -1.08487180       0.89970979
Zn       4.45193000       4.36945000       6.44683000      -0.24516464      -0.27671976       0.10032897
Zn       5.60174000       1.32999000       5.34951000       1.92616554       0.84244437       1.08086577
Zn       0.01323000       4.64163000       3.01458000       0.04291343      -1.10810433       1.07669460
Zn       3.14053000       4.44539000       1.13680000      -1.73388924       0.00403566       0.32043999
Zn       2.84666000       1.49065000       7.31962000       0.95134617      -0.20673024       0.07370496
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.55214457 magmom=8.0001301 free_energy=-157.55619059 stress="-0.027556962607502306 -0.026069646952621418 0.0021450119951719124 -0.026069646952621418 -0.0410495455533238 0.011924319280392786 0.0021450119951719124 0.011924319280392786 -0.04053555163448307" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02581000       5.79535000       0.11054000       0.36000218       1.59712654      -1.61579641
Cr       0.16384000       2.83451000       0.06407000      -1.46573659       0.01921287      -0.91427315
Cr       2.93361000       2.83940000       4.28745000      -0.21691498       2.53928160       0.93086583
Cr       2.98090000       5.83502000       4.21530000      -2.11040674      -0.29951906       0.90457207
O        0.01948000       0.20394000       1.88063000       0.14271899      -0.50018851       1.34777737
O        5.86936000       5.89339000       6.65493000       0.41929979      -1.90380527      -0.42827052
O        0.00837000       2.94260000       2.04348000       0.04677450      -0.68718308      -0.83540033
O        5.62902000       2.66376000       6.76317000       0.85598469       2.12953712      -1.03371922
O        2.90563000       3.11381000       6.25216000       0.44690484       0.33718795      -1.21401999
O        2.81218000       2.98045000       2.44067000       1.51640946       0.38068151      -1.05065232
O        2.97409000       5.87305000       6.14677000       0.53584595       0.09001594      -0.19902573
O        2.78977000       0.11112000       2.41712000       0.21487263      -0.75763238      -1.86090481
O        1.57514000       4.40403000       4.30694000      -0.36984253      -0.12575578      -0.19023171
O        4.20108000       1.30005000       3.99660000       1.92431348       1.85183407       1.07750130
O        4.07685000       4.45242000       4.16563000       2.74023687      -1.26762075      -0.02037904
O        1.73517000       1.55763000       4.30000000      -2.17759137      -1.85790600       1.09880166
O        4.56889000       1.46231000       0.02124000      -0.13777652      -0.74510859       0.52170825
O        1.38203000       4.21138000       0.06857000       0.50276926       1.20894932      -0.22535415
O        1.40760000       1.35347000       8.44122000      -0.84900072      -0.01210949       1.41679018
O        4.65411000       4.45175000       0.08378000      -0.38384599      -0.81344023       0.08398464
Zn       4.33197000       1.62642000       1.94158000      -0.27217811      -0.30648957       0.64559382
Zn       1.50007000       4.53962000       6.28148000      -0.85762936      -0.02773852       0.95001331
Zn       1.53980000       1.60642000       2.22004000      -1.83628662      -0.76047798      -0.98046476
Zn       4.47056000       4.38536000       6.44568000      -0.12326736       0.01584271       0.19191629
Zn       5.58242000       1.34449000       5.31805000       0.82299031       0.29750978       0.37986300
Zn       0.10295000       4.58409000       3.03484000      -0.07123632      -0.33199434       0.59919661
Zn       3.10307000       4.41884000       1.21908000      -0.83985126       0.67450479      -0.22356947
Zn       2.82724000       1.54537000       7.23646000       1.18244152      -0.74471461       0.64347726
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.75886436 magmom=8.000358 free_energy=-157.77533536 stress="-0.013974464693424643 0.0035189289163293728 -0.010334277728839021 0.0035189289163293728 -0.026266847608215956 0.005079744195703096 -0.010334277728839021 0.005079744195703096 -0.04714295668743789" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03840000       5.85711000       0.12005000       0.29839747      -0.50166503       0.52800829
Cr       0.06491000       2.91993000       0.02926000       0.88586495      -0.92599871       0.46174977
Cr       2.95283000       2.86902000       4.28971000      -1.44511438       1.74785415      -2.51842747
Cr       2.94962000       5.83321000       4.14900000       0.04006807       0.79445509       0.27928718
O        0.20006000       0.09323000       2.02565000      -1.32368805       0.45786037      -0.79356193
O        0.07431000       5.64032000       6.73123000      -0.08600315       1.72649220      -1.56302196
O        5.85466000       2.87797000       1.95631000       0.14791033       0.01284984      -0.32998942
O        5.62116000       2.88646000       6.67249000       1.49153951      -0.86684453      -0.47117286
O        2.95893000       3.20639000       6.05414000      -0.45601410      -1.35983719       2.28078521
O        2.80484000       2.92782000       2.29662000       0.10369638      -1.21886824       1.32389689
O        3.14547000       5.90287000       6.06285000      -0.04440721      -0.15598489       0.32593458
O        2.88587000       0.12652000       2.28988000       0.49180107       0.22324053       0.07569924
O        1.61278000       4.49533000       4.22973000       0.47133504      -0.62991044       1.07795007
O        4.29264000       1.57594000       4.04860000      -0.86987535      -1.42970048       0.08078489
O        4.16937000       4.29621000       3.96970000       0.59831968       0.64330462       0.63210019
O        1.42954000       1.56343000       4.31552000       2.07255326      -0.27029905       0.15010391
O        4.51167000       1.45171000       0.12002000       0.63031117      -0.54047579      -2.06343743
O        1.42175000       4.29617000       0.18575000      -1.11879752       0.03461699      -1.43157374
O        1.38673000       1.35182000       0.10022000       0.05680716       1.01664100      -1.19538223
O        4.63764000       4.24473000       0.05556000      -1.11566254       1.90880998       0.73738385
Zn       4.29245000       1.60279000       1.95425000       0.12130684      -0.22158527       1.59956101
Zn       1.51234000       4.48896000       6.32796000       0.15708957      -0.06216001       0.31895421
Zn       1.46760000       1.54329000       2.25125000      -0.79055815       0.03709747      -0.62998236
Zn       4.47446000       4.40722000       6.45247000      -0.80185392       0.75990226      -0.09146537
Zn       5.62924000       1.38521000       5.31550000       1.22713116      -0.09412787       1.48045385
Zn       0.16647000       4.49831000       3.07974000      -1.38996916      -1.27734974      -0.10429102
Zn       3.03061000       4.43678000       1.28204000       0.45229000       0.50316283      -1.33461433
Zn       2.86562000       1.55826000       7.19687000       0.19552184      -0.31148007       1.17426694
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.11630622 magmom=7.9998411 free_energy=-158.11872016 stress="-0.02057980696506241 0.005722933602302631 -0.001444085982758088 0.005722933602302631 -0.03896168328110459 0.006483456989163427 -0.001444085982758088 0.006483456989163427 -0.042820404785175105" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06927000       0.01152000       0.14591000      -1.45092643      -0.63728618      -2.54323839
Cr       5.86163000       2.96571000       8.49127000      -0.45127601      -0.73647437      -2.60634705
Cr       2.92655000       2.97724000       4.16563000       0.91951902      -0.64573280       2.63284482
Cr       2.93199000       5.86754000       4.10347000       1.50218721       1.86370172       2.10654183
O        0.09524000       5.90534000       1.91919000      -0.01857463       0.12195587       1.61462762
O        0.12322000       5.73702000       6.61074000      -0.12278012       0.66701267      -0.13158167
O        5.82786000       2.80682000       1.77568000      -0.46055196       0.32239421       2.79565219
O        0.07438000       3.00652000       6.56380000      -0.64256156       0.00966917       0.41208722
O        2.94199000       3.04693000       6.14471000       0.34790574       1.61650294      -0.60825275
O        2.82499000       2.75970000       2.38796000      -1.22907034       2.08921685      -2.24871801
O        3.27758000       0.02008000       5.92636000      -0.90749623      -0.13240595       0.87900398
O        3.09236000       0.12401000       2.28589000      -1.18508011      -0.09977135      -0.40645606
O        1.76467000       4.49699000       4.30307000      -2.15172368      -0.85513055      -1.07844816
O        4.19714000       1.65035000       4.19699000       0.61460202      -1.34610380      -0.19435028
O        4.31479000       4.35634000       3.95065000      -0.77122589       0.39163068       0.93944567
O        1.50562000       1.44578000       4.37145000       1.15835338      -0.11066629      -1.33125036
O        4.62593000       1.29076000       8.31302000      -0.60350829       0.98462883       0.78270849
O        1.22342000       4.43178000       0.04082000       1.90325133       0.02137135       0.44332005
O        1.27049000       1.50436000       0.02529000       1.53569854       0.07232689      -0.35812435
O        4.52825000       4.35503000       0.15243000       0.33657264       0.18082079      -0.95443464
Zn       4.27030000       1.56473000       2.03934000       1.98579216      -0.04132637      -0.76752455
Zn       1.53050000       4.42763000       6.39907000       0.21560989      -0.02600504       0.12243452
Zn       1.34104000       1.47821000       2.25682000       0.19551697      -0.39758027       0.16073722
Zn       4.44316000       4.45753000       6.45127000       0.37201909      -0.48292463      -0.12319386
Zn       5.73954000       1.42324000       5.39686000       0.06346856      -0.18534769       0.70171556
Zn       0.16342000       4.34838000       3.11829000      -0.54768581      -0.14123638      -0.20874722
Zn       2.96782000       4.47070000       1.28324000      -0.38832588      -1.11228111      -0.89902404
Zn       2.92334000       1.54944000       7.21087000      -0.21970961      -1.39095920       0.86857221
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.05282305 magmom=7.9996283 free_energy=-158.0688922 stress="-0.024335042937108874 0.006263817228208552 -0.004128199228557861 0.006263817228208552 -0.04085893510124548 1.9942751370348792e-05 -0.004128199228557861 1.9942751370348792e-05 -0.028197529194653948" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04419000       0.04826000       0.05696000      -0.25186868      -0.54882279      -0.24751790
Cr       5.79229000       2.97252000       8.36626000       1.20637409       0.11490707       1.67333551
Cr       2.95912000       3.05798000       4.14363000       0.22189549      -1.21097622       0.41500447
Cr       3.00319000       0.06321000       4.16799000       0.51657144      -1.89347752       0.04948010
O        5.82019000       5.84627000       1.93435000       0.50418261       0.68381302      -0.13854873
O        0.14707000       0.00053000       6.54437000       0.26648770      -2.55804281       0.64975668
O        5.74101000       2.80519000       1.93560000      -0.20996436      -0.44705272      -1.13841310
O        0.21580000       3.06254000       6.54353000      -2.02374929      -0.02146259      -1.27730780
O        2.99686000       3.11603000       6.16858000       0.45293281      -0.36294223      -0.50032712
O        2.67856000       2.91505000       2.21335000       0.63454312      -1.36991703       1.31631184
O        3.18813000       0.00898000       5.96303000      -1.13191351      -0.33443716       1.84782259
O        3.02933000       0.11123000       2.29330000      -0.50401038       0.39851053      -0.51819531
O        1.62347000       4.40280000       4.20501000       0.83020358       0.68547169       0.77064187
O        4.19882000       1.51860000       4.27481000       1.98337836       1.30973229      -0.54971136
O        4.25738000       4.47260000       4.13170000       0.40484026      -0.43635102      -0.11157503
O        1.81391000       1.36047000       4.21023000      -3.11531827       2.17051274       0.65858496
O        4.68029000       1.34840000       8.15990000      -0.67173250       1.16781154       1.22416196
O        1.25505000       4.51372000       8.46605000       0.52685661      -0.15405192       0.54486323
O        1.33409000       1.59851000       8.36045000      -0.06253270      -0.69088140       1.04599877
O        4.49714000       4.53675000       0.06139000       0.38154971      -0.81542913      -0.90903979
Zn       4.33148000       1.52932000       2.09698000      -0.41910260      -0.21675431      -0.08229724
Zn       1.57091000       4.38176000       6.46366000       0.48994910       1.75423981      -0.77624783
Zn       1.23496000       1.40386000       2.26285000       0.96834636       0.06361466      -0.63254370
Zn       4.42767000       4.48691000       6.44373000       0.94813399      -0.03246601      -0.15911072
Zn       5.84565000       1.46242000       5.50348000      -0.16591107       0.89039175      -1.49295229
Zn       0.12433000       4.19639000       3.14490000      -1.23112605       1.17994394      -0.19327089
Zn       2.89123000       4.45137000       1.23364000       0.10047898       0.63936669      -1.39020875
Zn       2.96805000       1.48097000       7.26249000      -0.64949479       0.03474913      -0.07869441
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.24487138 magmom=8.0001151 free_energy=-158.26144912 stress="-0.02007158747201213 -0.006716742680108892 -0.002296619106926367 -0.006716742680108892 -0.03286758110582461 -0.01209327489769847 -0.002296619106926367 -0.01209327489769847 -0.02665015288931122" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01311000       0.05793000       8.44888000       0.79093338       0.26297667       1.04349730
Cr       5.81208000       2.98110000       8.31480000       1.86769240       1.26943805       1.60475111
Cr       2.99761000       3.08475000       4.16516000      -0.78473363      -1.34863510      -0.41169421
Cr       3.09140000       0.09150000       4.26551000      -2.25172569       0.35182530      -0.62778398
O        5.75314000       5.89624000       1.87382000      -0.36964492      -0.40769964      -0.21372636
O        0.17892000       5.70561000       6.59330000      -0.85576712       1.92342447      -1.13524315
O        5.66381000       2.79086000       1.85094000       1.12372018       0.75951434      -0.61330341
O        5.84022000       3.11405000       6.46640000       1.08782066       0.14602401       0.24420137
O        3.11188000       3.11834000       6.05450000      -1.12813833      -1.20888248       1.13946585
O        2.68654000       2.87258000       2.27011000       1.28481868       0.16000745       0.23371106
O        2.88701000       5.85484000       6.18926000       1.30727862       0.12086795      -0.54809214
O        2.83752000       0.13997000       2.27818000       0.80428879       0.05865268       0.08239317
O        1.64659000       4.43894000       4.21894000      -0.08498427       0.48816526       0.16000834
O        4.43033000       1.52454000       4.24264000      -0.47519496       0.19142723      -0.11256382
O        4.23444000       4.48389000       4.25913000       1.50422215      -0.22960545      -0.97939235
O        1.71204000       1.58223000       4.20552000      -0.22617340      -0.21402402       1.18696460
O        4.64912000       1.62956000       8.28450000      -1.53498513      -1.76176978       0.22318216
O        1.32221000       4.51301000       0.02843000      -0.92005993      -0.94154021      -0.47166440
O        1.29610000       1.55472000       8.40114000       0.01830063      -0.46444982      -0.15484495
O        4.60556000       4.53367000       8.33893000      -1.31091550      -0.22991083       1.85941969
Zn       4.36412000       1.48592000       2.14062000      -1.81302452      -0.94140165       0.03297535
Zn       1.62868000       4.41253000       6.48373000      -0.20571026      -0.76479290      -0.76730256
Zn       1.19332000       1.34234000       2.23991000       1.35230654       0.65075413       0.01923154
Zn       4.45951000       4.51074000       6.42122000      -0.58845733       0.51414030      -1.42987421
Zn       0.05946000       1.51444000       5.53630000       0.54340496      -1.26694783      -1.29171452
Zn       0.03675000       4.11824000       3.15589000       0.21611096       1.40751450       0.15166411
Zn       2.82720000       4.45181000       1.13161000       1.12279396       0.09390285       0.53682238
Zn       2.97503000       1.42137000       7.30727000      -0.47417693       1.38102453       0.23891200
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.52734372 magmom=8.0001025 free_energy=-157.54019619 stress="-0.01796203960062179 -0.015415709172979589 0.0018443459489032633 -0.015415709172979589 -0.0252690910005819 -0.008064094708577588 0.0018443459489032633 -0.008064094708577588 -0.04845296215921415" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87910000       0.06648000       8.40996000      -1.73301531       0.18464539      -0.03679710
Cr       0.03534000       3.03201000       8.36306000      -2.89182822      -1.49704169      -0.33076519
Cr       2.96459000       3.04949000       4.18759000       0.77453479       0.89463853       2.17602355
Cr       3.07737000       0.12583000       4.32444000      -0.66202278       0.25247236      -1.08010739
O        5.67580000       5.87474000       1.71622000       0.45274244       0.06983052       1.86063710
O        0.04540000       5.85592000       6.52464000       0.15697514      -0.32236904       0.63029963
O        5.80044000       2.91143000       1.65340000       0.68416261      -0.69479053       3.01463269
O        5.80879000       3.14528000       6.48864000       0.99208359      -0.33809889       0.45700137
O        3.04129000       2.88020000       6.05256000       0.02445640       1.29870046       0.74439524
O        2.94574000       2.82157000       2.46411000      -0.49214062       0.72036682      -2.76086855
O        2.84077000       5.86272000       6.20319000       1.39025701      -0.00955021       0.07860548
O        2.79674000       0.14866000       2.38552000      -0.18570930      -0.89090598      -0.75704121
O        1.79927000       4.53489000       4.27527000      -1.54080030      -0.53820120      -0.49672315
O        4.47754000       1.52011000       4.20031000      -0.93503759      -0.04161391       0.28284904
O        4.36488000       4.52926000       4.19569000      -1.01899035      -0.23301112       0.90397804
O        1.58750000       1.75283000       4.39193000       1.41231250      -1.33776002      -2.34297117
O        4.47070000       1.59902000       8.47262000       1.06913171      -0.70396908       0.02270841
O        1.22115000       4.40922000       0.00425000       1.93140171       1.25561556      -0.31156681
O        1.20582000       1.48591000       8.42624000       1.43003988      -0.00717138      -0.28074375
O        4.53668000       4.43349000       8.46487000      -0.64464188       0.63529803      -0.60375092
Zn       4.31268000       1.39673000       2.17140000       0.56679939       0.20117911      -1.20303992
Zn       1.66346000       4.40366000       6.46601000      -1.17319238      -0.89716776      -0.65020875
Zn       1.22102000       1.31439000       2.21167000       0.37702605       0.63887562       0.34997596
Zn       4.46675000       4.56025000       6.33208000      -0.77124463      -0.48423183      -0.27897382
Zn       0.17684000       1.50920000       5.51200000      -1.50908065       0.23546848      -0.08615797
Zn       5.82980000       4.12107000       3.15620000       1.32188412       0.88980543      -0.69048360
Zn       2.82631000       4.46714000       1.04493000       1.17436647       0.04599377       1.12694131
Zn       2.95319000       1.43542000       7.36116000      -0.20046980       0.67299256       0.26215151
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.81099528 magmom=8.0000868 free_energy=-157.82452099 stress="-0.023410206011664204 0.006138303925000078 0.005871754323379527 0.006138303925000078 -0.029223495888125745 -0.00850448860200969 0.005871754323379527 -0.00850448860200969 -0.04950723367839073" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76293000       0.07518000       8.39862000       1.21661047      -1.76779988       1.48593339
Cr       0.00343000       3.00545000       8.45291000      -0.45562114      -0.10341531       1.84002875
Cr       2.93753000       3.03039000       4.29496000       1.42926762       1.58425807      -2.39633597
Cr       3.00698000       0.17667000       4.30779000      -0.01851236      -1.88015113      -1.13587999
O        5.73090000       5.84563000       1.83091000       0.41939388       0.07069503       0.58541760
O        5.74773000       0.11275000       6.60415000       0.43355718      -0.94246565      -0.50040880
O        0.26198000       2.91900000       1.89104000      -0.38906496      -1.06796120      -1.11140847
O        0.16018000       3.09672000       6.61887000      -1.36015426      -0.19014816      -1.64458791
O        2.96129000       2.88754000       6.13586000       1.01223293       0.82325897       0.38177063
O        3.18913000       3.01814000       2.37308000      -0.36244077      -0.64526078       0.62317667
O        3.08828000       0.02002000       6.12490000      -2.16082287       0.32083637       1.22463701
O        2.75526000       5.88995000       2.44668000      -0.05420230       0.62137317      -0.96466415
O        1.76789000       4.51132000       4.24679000      -1.59463128      -0.37580700       0.69387865
O        4.26566000       1.47494000       4.23940000       1.22939605       1.02299076       0.27486589
O        4.28374000       4.58155000       4.27106000       0.64835794      -0.82608484      -0.25015656
O        1.71591000       1.63794000       4.18780000      -1.77341744      -0.87231849       0.39697240
O        4.46721000       1.36282000       0.16373000      -0.28708800       1.70686245      -1.11594484
O        1.32530000       4.50213000       8.37195000      -0.61922359       0.37267887       0.36426970
O        1.28294000       1.45593000       8.39493000      -0.80993752       0.07212442       0.92268479
O        4.43136000       4.37879000       0.02578000       2.16939986       0.21029780      -1.74723609
Zn       4.26737000       1.29284000       2.14255000       0.21019672       0.76353465      -0.06678577
Zn       1.64004000       4.33721000       6.41175000      -0.02896072       1.12857647      -0.20795075
Zn       1.28352000       1.31625000       2.19085000       0.53826606      -0.09990595      -0.31344843
Zn       4.43530000       4.59532000       6.20510000       1.34731598      -1.74972557       1.35427824
Zn       0.25562000       1.51634000       5.45915000      -0.55798806       0.74263275      -0.63441210
Zn       5.78757000       4.19747000       3.11786000       0.10240594       1.77368762       0.48109306
Zn       2.88755000       4.48333000       1.02314000      -0.75097071      -0.31870297       1.52894508
Zn       2.91759000       1.49730000       7.44792000       0.46663534      -0.37406047      -0.06873204
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.99186073 magmom=7.9997319 free_energy=-157.00709046 stress="-0.019219156277929382 0.018838480232553398 -0.0014465851891177467 0.018838480232553398 -0.04211339434369557 -0.0058673216972209615 -0.0014465851891177467 -0.0058673216972209615 -0.031057558470147916" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71188000       5.90444000       8.46819000       3.18669893       0.30315694       0.09121362
Cr       5.82450000       2.95211000       0.13257000       1.62484273       0.25956359      -1.52085047
Cr       2.96952000       3.07314000       4.28608000      -0.81636814      -1.11510083      -1.53167030
Cr       2.94456000       0.13076000       4.23950000       0.59969423      -1.36738533       1.70386202
O        5.84920000       5.85796000       2.02848000      -1.38178438       0.85343570      -1.59974500
O        5.66490000       0.07944000       6.67032000       0.65402563       0.41295498      -1.37159384
O        0.45769000       2.86860000       1.93713000      -1.81465776       1.69895954      -0.71519295
O        0.13044000       2.99948000       6.61031000      -0.30443845       0.28895617       0.47536340
O        3.07943000       3.07495000       6.21602000       0.21640680      -0.81625364      -0.02461444
O        3.34561000       3.11468000       2.41509000      -0.25341463      -1.33295449      -0.12159232
O        2.96993000       0.12864000       6.17380000      -1.04876736      -0.85724792      -0.22915866
O        2.73884000       5.82689000       2.36792000       0.74488266       0.82108777      -0.41430723
O        1.51290000       4.36765000       4.32024000       0.76616095       0.30507428      -0.08629586
O        4.22161000       1.55648000       4.33723000       0.68288983      -0.26817627      -0.70933724
O        4.19962000       4.51371000       4.27998000       1.00978691       0.48218504      -0.70519114
O        1.64882000       1.44349000       4.04329000      -0.60270605       1.94521662       1.73167346
O        4.48400000       1.43537000       0.15983000      -0.44059998       1.08256811       0.04720627
O        1.35394000       4.66800000       8.33342000      -0.03255390      -1.30622201       0.98601879
O        1.19601000       1.45228000       0.01943000       0.36216983       0.10949404       0.04330541
O        4.67288000       4.35753000       8.29444000      -2.62029650      -0.34519159       1.77747231
Zn       4.23553000       1.21971000       2.10658000       0.50125135       0.97200020       0.82298190
Zn       1.60124000       4.32467000       6.34165000      -0.79592378       1.19375495       0.87998298
Zn       1.38510000       1.29758000       2.14244000       0.44910951      -0.51310193      -0.70902862
Zn       4.46199000       4.54928000       6.14780000       0.70739587      -0.39029262       1.74541818
Zn       0.29097000       1.56100000       5.37338000      -1.14108537      -0.50031922       0.34740471
Zn       5.76559000       4.35062000       3.08352000       0.35797641      -0.96005700       0.77946862
Zn       2.92792000       4.47841000       1.06815000      -0.27247577      -0.93788412      -0.74821248
Zn       2.89687000       1.55146000       7.53481000      -0.33821958      -0.01822097      -0.94458113
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.1640965 magmom=7.9997405 free_energy=-157.17724268 stress="-0.0323358797197598 0.007136478251873891 0.0045072688655225695 0.007136478251873891 -0.03680943901213117 -0.002378528915305965 0.0045072688655225695 -0.002378528915305965 -0.03770961149703477" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.83952000       5.81700000       0.02594000      -0.34246706       1.40821560      -1.71402359
Cr       5.84204000       2.91956000       0.19599000      -0.90066979       1.40289221      -4.34859683
Cr       2.97971000       3.05605000       4.18892000      -0.87581657      -1.77945380       1.04383509
Cr       2.91372000       0.02633000       4.28609000      -0.37456726       1.15855804       0.17506313
O        5.73098000       0.10178000       1.90829000       0.67558407      -0.61393269       0.37113874
O        5.74272000       0.08894000       6.57998000      -0.25113796      -0.76207373       0.55383719
O        0.27429000       3.13551000       1.83626000       0.90140251      -1.06936783       2.41515414
O        5.87242000       2.95771000       6.70660000       1.43436227       0.83672640      -0.23347887
O        3.19032000       3.09969000       6.21969000      -1.42693024      -0.20408419      -0.74030174
O        3.38526000       2.95499000       2.44257000      -1.13955972       0.37796349      -1.40811322
O        2.61710000       0.11009000       6.09641000       0.85065945      -0.05361362       1.14750643
O        2.87647000       5.89175000       2.30184000      -1.01289458      -1.15349774       0.51531171
O        1.43547000       4.27646000       4.34534000       1.19309041       0.63021558      -1.01431441
O        4.25704000       1.55976000       4.30717000       0.14511837      -0.78112884      -0.15735692
O        4.21320000       4.54580000       4.13625000      -0.07925692       0.29286443       1.53676201
O        1.62788000       1.53431000       4.14879000       1.15736126       0.27409964      -1.41189575
O        4.47609000       1.72744000       0.12981000      -0.50119455      -1.86826434       0.12357598
O        1.31699000       4.59546000       8.49176000       0.46198877      -1.24806671      -0.27968242
O        1.14511000       1.43951000       0.12055000       2.35467074       0.02001991      -0.58264516
O        4.59357000       4.35697000       8.41801000      -1.17532318       0.68291681       0.74171598
Zn       4.23491000       1.20952000       2.11726000       1.11884589       2.02610254       0.32758439
Zn       1.52574000       4.37559000       6.31812000      -0.68587867      -0.30888068       1.21574408
Zn       1.49792000       1.25748000       2.06522000      -1.01380922       1.23717486       0.65991009
Zn       4.53761000       4.47431000       6.18894000       0.45668797       0.13019235       0.98487051
Zn       0.24373000       1.58611000       5.33079000      -1.95898117      -0.07786595       1.21196088
Zn       5.76989000       4.46719000       3.08548000       0.71833270       0.16192839       0.38477412
Zn       2.95177000       4.42161000       1.08794000       0.50937991      -0.72567110      -0.21879137
Zn       2.86426000       1.60063000       7.55810000      -0.23899744       0.00603094      -1.29954417
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.49832754 magmom=7.999975 free_energy=-157.50341947 stress="-0.0381853093009507 -0.00928817799910815 0.011740505956582737 -0.00928817799910815 -0.036860369813979506 0.012075360543171397 0.011740505956582737 0.012075360543171397 -0.04504348535804075" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08649000       5.79309000       8.46866000      -0.69381572       1.05816165       0.60286583
Cr       5.81232000       2.96233000       0.09055000      -0.34408775      -0.49474990       2.64198006
Cr       2.96904000       2.95823000       4.13931000       1.15103933       1.09571702       0.35831984
Cr       2.88148000       5.90734000       4.37911000       0.08282213       0.27770565      -2.00629636
O        5.74695000       0.14895000       1.78977000       0.86463270      -0.41594305       1.30726321
O        5.80515000       5.89292000       6.61504000      -0.36063573       0.70965961      -0.56355655
O        0.16083000       3.13824000       1.88178000       0.12475755      -1.50242464       0.41287235
O        0.09795000       3.05269000       6.78360000       0.09245391      -0.81699462      -3.03662827
O        3.01689000       3.06323000       6.09947000       0.31430857       0.36686638       0.18031764
O        3.14681000       2.84705000       2.25594000      -0.30711990      -0.07894104       1.02296551
O        2.47861000       0.08912000       6.08553000       1.01368659       0.68332633       1.41719827
O        2.86033000       5.78597000       2.38803000      -0.13754008       0.65414378       0.13419757
O        1.60771000       4.33288000       4.17836000      -0.76071245       0.79688280       0.59668217
O        4.26716000       1.37904000       4.24905000       1.00022063       0.80798411       0.49750739
O        4.19557000       4.64041000       4.25191000       1.13004585      -1.62783001       0.44087139
O        1.78852000       1.61894000       4.03466000      -3.02858239      -1.75525120       1.19016281
O        4.47974000       1.72079000       0.11110000      -0.02802891      -1.46103280      -0.91133804
O        1.30631000       4.36835000       0.08721000       0.10016814       1.18818939      -0.84199688
O        1.36360000       1.44418000       0.06402000      -1.54868992      -0.10690092       0.36799708
O        4.49751000       4.46033000       0.14386000       2.09116918       0.16288776      -2.44188944
Zn       4.28457000       1.29557000       2.15092000       0.41097744       0.36282033      -0.21121951
Zn       1.42152000       4.41169000       6.35576000       1.02709443      -0.46830362      -0.28109554
Zn       1.56076000       1.27924000       2.02352000      -0.73474791       1.04804201       0.08232710
Zn       4.62063000       4.40794000       6.27325000      -1.92036055      -0.45849574       0.09311523
Zn       0.09907000       1.59567000       5.35389000      -0.25954762      -0.35001042       0.05227620
Zn       5.81016000       4.58585000       3.12031000       0.37230507      -0.21708867      -0.20449110
Zn       2.96905000       4.32268000       1.11135000      -1.06810330       0.38970532       0.66412885
Zn       2.82872000       1.65351000       7.49724000       1.41629071       0.15187448      -1.56453684
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.81347834 magmom=8.0002446 free_energy=-157.82969035 stress="-0.015717869960819742 -0.020927927467358536 -0.0030668955882944314 -0.020927927467358536 -0.03442646270325605 0.0118702969904178 -0.0030668955882944314 0.0118702969904178 -0.04002144536847807" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16170000       5.84461000       8.44134000      -1.05312205       2.17501711       0.44045362
Cr       5.76779000       2.98499000       0.11016000       1.31506878      -1.64379759      -1.39737840
Cr       2.98606000       2.91574000       4.13513000      -0.84541731       0.46318593       1.53616017
Cr       2.86525000       0.00395000       4.38696000       0.61563028       0.39164124      -0.34044221
O        0.04694000       0.08281000       1.86561000      -0.75082448       0.36020686      -0.82061787
O        5.81686000       5.89358000       6.60163000       0.14189745      -0.04200355      -0.24546705
O        0.03226000       2.83327000       1.86355000      -0.65046232       0.85316821       1.33541696
O        0.17740000       2.96385000       6.52245000      -0.75090048       0.86395589       1.88652813
O        2.89392000       3.08164000       6.02003000       0.76502389       0.32402197       1.32722963
O        2.85187000       2.73563000       2.25845000       1.43636125       0.49665828      -0.59632594
O        2.62838000       0.15476000       6.18498000       0.47656402      -1.16301723      -0.12966441
O        2.84681000       5.76264000       2.49717000       1.33190624       0.61867913      -1.68044513
O        1.70970000       4.46675000       4.12153000      -1.33800481      -0.97201450       0.85462620
O        4.33268000       1.33258000       4.26700000      -1.49888745       0.67181109      -0.74492862
O        4.30636000       4.47849000       4.42026000       0.20182545      -0.12187745      -1.35652388
O        1.52777000       1.46824000       4.12580000       0.79148401      -0.08067172       0.27284660
O        4.52802000       1.49919000       8.44007000      -0.15157048       0.08814247       0.50573088
O        1.31741000       4.36116000       8.49263000       1.11524518       0.20730723       0.29270951
O        1.29782000       1.44718000       0.02231000       0.49390279       0.71352905      -0.43516713
O        4.71929000       4.52409000       8.45866000      -2.74863350      -1.44760734       0.45105288
Zn       4.35681000       1.40136000       2.17146000       0.70149182      -0.57904166      -0.55021960
Zn       1.38283000       4.43074000       6.38391000       1.72771488       0.39234042      -0.81420854
Zn       1.58035000       1.34935000       2.00181000      -0.89076229      -0.37296577       0.68975298
Zn       4.60408000       4.32871000       6.35462000      -1.57185757      -0.11013770      -0.31635064
Zn       5.83958000       1.58103000       5.37842000       0.71625531      -1.38998769      -0.77540918
Zn       5.86475000       4.68518000       3.15446000      -0.06187902      -1.50553121       0.88455035
Zn       2.94494000       4.25692000       1.16070000       0.16833409       1.26337149      -0.25324584
Zn       2.85435000       1.70819000       7.36656000       0.31361631      -0.45438297      -0.02066344
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.52400896 magmom=7.9999072 free_energy=-158.53520729 stress="-0.01813693112404203 -0.0013110639693089197 0.0005144774173451727 -0.0013110639693089197 -0.03274404460714497 0.013727603844960563 0.0005144774173451727 0.013727603844960563 -0.03462924371739778" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14173000       0.07101000       8.43160000      -1.45328641      -1.93398763      -0.77623481
Cr       5.79008000       2.91499000       0.10422000       0.61868297       1.31066836      -0.91727967
Cr       2.94747000       2.90576000       4.22130000      -0.96499165       0.87464557      -0.45574987
Cr       2.85416000       0.02467000       4.36669000       0.34296504      -1.44417267      -1.46609596
O        0.09343000       0.07930000       1.83476000      -0.17852678      -0.18615902       0.34441146
O        0.00663000       5.88480000       6.55741000       0.04896150      -0.79185965      -0.14922646
O        5.72596000       2.75751000       1.94827000       1.50966714       1.81913770      -0.16971361
O        0.07020000       2.97689000       6.60263000       0.26254203      -0.24001262      -0.02886290
O        2.92741000       3.14758000       6.08493000      -0.23999805      -0.03962170       0.37713892
O        2.86783000       2.75008000       2.31501000       0.09962847       0.35110001      -0.14140703
O        2.93624000       0.02410000       6.14678000       0.30854381      -0.13420041       0.95652395
O        3.08574000       5.89260000       2.37049000      -0.28459097       0.06896065      -0.09644220
O        1.68120000       4.42180000       4.23084000      -0.55238553       0.11990853      -0.19097868
O        4.11739000       1.45752000       4.19831000       1.53420069      -0.34830797       0.99440979
O        4.37631000       4.27122000       4.30843000      -0.45380269       0.93340469      -0.08964296
O        1.48315000       1.31039000       4.28173000       0.41238639       0.86984175      -0.56012458
O        4.61254000       1.38768000       8.34791000      -1.17600947       0.79955785       0.61996714
O        1.42677000       4.42117000       8.44683000      -0.77237424      -0.03982514       0.45335983
O        1.24490000       1.54952000       8.40361000       1.56271898       0.26936617      -0.00919074
O        4.56734000       4.35324000       8.39492000       0.20653018       0.13075035       1.23966904
Zn       4.44655000       1.45435000       2.16202000      -1.06267341      -1.64475483      -0.36989238
Zn       1.43100000       4.46971000       6.37114000       0.31040151      -0.07315142       0.04498298
Zn       1.54935000       1.39333000       2.01198000      -0.05954476      -0.32523821       0.76040802
Zn       4.50624000       4.25681000       6.40979000      -0.50812394       1.47561706      -0.89806644
Zn       5.73922000       1.50451000       5.37409000       0.15300305       0.02185080      -0.05661667
Zn       0.02870000       4.70087000       3.21515000      -0.22559444      -1.22407939      -0.00472498
Zn       2.93128000       4.27027000       1.19143000       0.31418423       1.17712054      -0.45788670
Zn       2.90504000       1.72849000       7.24110000       0.24748636      -1.79655939       1.04726552
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.83121929 magmom=8.0000483 free_energy=-157.83787968 stress="-0.02378483296115764 0.0170681972854812 -0.005989760682694392 0.0170681972854812 -0.027942250728665734 0.014710313272597718 -0.005989760682694392 0.014710313272597718 -0.026294765248143608" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02989000       0.10216000       8.38479000       0.43035254      -1.99619988       0.43734471
Cr       5.85111000       2.90398000       0.05931000       0.92634489       2.30889820       0.67465657
Cr       2.87182000       2.95445000       4.28275000       0.59595779      -0.57987533      -1.30943841
Cr       2.86509000       5.89898000       4.28255000       1.77409955      -0.56774647      -0.85615394
O        0.10959000       0.07340000       1.80010000       0.15249472       0.39491414       0.93556303
O        0.08265000       5.76620000       6.53471000      -0.67591053       0.78614187      -0.47387965
O        5.81299000       3.02722000       1.93481000       0.36916046      -1.43913404       0.13150061
O        5.87479000       3.01024000       6.72626000       0.00041147      -0.58510035      -2.44976521
O        2.88712000       3.15338000       6.15239000      -0.66333418      -0.74579421      -0.35032054
O        2.93009000       2.86239000       2.41766000      -1.04821534      -0.90779196      -0.63205532
O        3.27809000       5.76869000       6.10429000      -1.63847918       1.37138184       0.09866769
O        3.22319000       0.07913000       2.28428000      -1.85113032      -0.71174941       1.08085274
O        1.61384000       4.38386000       4.29908000      -0.38878802       0.91644654      -0.16977084
O        4.10018000       1.52098000       4.30156000       1.15539499      -0.69029985      -0.24713652
O        4.25476000       4.21236000       4.14026000      -0.02492229       1.62149754       0.80284861
O        1.60330000       1.31016000       4.34373000      -1.17839512       0.87519591      -0.09221196
O        4.58703000       1.42754000       8.37122000      -0.25655035      -0.06994571       0.41194610
O        1.31849000       4.50417000       0.00009000      -0.07630149      -0.22935504       0.09824379
O        1.43668000       1.63323000       8.32366000      -1.34215662      -1.07217547       1.35648198
O        4.45004000       4.19938000       0.06175000       1.00528378       1.11012569      -0.96539929
Zn       4.50404000       1.44820000       2.13533000       0.26748848       1.24039534       0.13700123
Zn       1.49868000       4.50363000       6.36200000      -0.04844165      -0.30913966       0.89347290
Zn       1.51112000       1.41845000       2.05246000       0.83955745       0.54885161      -0.05242357
Zn       4.39476000       4.26210000       6.43289000       1.59489632       0.77251771       0.31673776
Zn       5.65263000       1.41393000       5.36882000       0.97909840       0.37275406       0.80453041
Zn       0.05513000       4.64067000       3.26537000      -0.84465542      -0.85826831      -1.36375505
Zn       2.93372000       4.35249000       1.20314000      -0.54489336       0.48257971      -0.14319456
Zn       2.96705000       1.65187000       7.17191000       0.49163304      -2.03912445       0.92565674
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96942508 magmom=8.0001952 free_energy=-157.98478833 stress="-0.018042102440345386 0.01513725228863357 -0.014833645898623264 0.01513725228863357 -0.03455329963706334 0.00782785069834418 -0.014833645898623264 0.00782785069834418 -0.040278564948586726" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82199000       0.03113000       8.36396000       0.19442816       1.00592628       1.99443911
Cr       0.06555000       3.00589000       0.01923000      -0.26427357      -1.44062396      -0.70808771
Cr       2.82393000       2.98661000       4.25953000      -0.23534753      -1.93269837       0.37627673
Cr       2.96930000       5.83066000       4.14920000      -1.84746326       3.29483947       2.58564610
O        0.11237000       0.13143000       1.92234000      -0.71026780      -0.35583841       0.22763427
O        0.04251000       5.76793000       6.50586000      -0.00531590      -0.69695515       0.23895114
O        0.18059000       3.08188000       1.85263000      -1.02272041      -1.17573847       1.09108936
O        5.81331000       2.92845000       6.52536000      -0.15088520       0.92991481       1.02003397
O        2.72564000       3.01891000       6.12722000       1.16211403       0.49535844       0.66292595
O        2.81648000       2.83602000       2.42798000       1.17117117       0.74113609      -1.50493221
O        3.26851000       5.87156000       6.05726000      -1.32088099      -1.17038733       0.49100745
O        2.97341000       0.05576000       2.41114000       0.18926617       0.30795657      -2.47767864
O        1.55248000       4.50664000       4.32456000       0.39814993      -0.16930689      -0.01341758
O        4.18800000       1.48836000       4.30342000      -0.40361502       0.43516341      -1.98339127
O        4.07217000       4.41589000       4.12070000       2.44703430      -1.34270208       0.08664647
O        1.60490000       1.48300000       4.37375000      -0.03237124      -0.59717844      -0.53316558
O        4.56843000       1.51426000       0.00225000       0.13493809      -0.16150528      -0.03242232
O        1.12494000       4.52045000       0.06076000       3.01620122      -0.47999699      -0.60257689
O        1.40513000       1.47040000       0.00274000      -0.24125988       0.04948428      -0.77306846
O        4.54996000       4.29461000       0.08304000      -1.29265324       1.53990604      -0.60880740
Zn       4.56649000       1.48642000       2.11041000      -0.77268568       0.60482185       0.59359517
Zn       1.56958000       4.53068000       6.39759000      -0.83375200       0.10459463       0.13273502
Zn       1.51177000       1.47335000       2.09984000      -0.30193839      -0.10855630      -0.23680614
Zn       4.34945000       4.31363000       6.46968000       0.72935030      -0.53447730       0.07011898
Zn       5.63527000       1.33628000       5.41678000       1.69092618       0.99006013      -0.16911292
Zn       0.03171000       4.52333000       3.23916000      -0.79028888       0.01867439      -1.16241817
Zn       2.91674000       4.47558000       1.20622000      -0.17650668      -0.87709697      -0.39179533
Zn       3.05311000       1.44538000       7.15377000      -0.73135387       0.52522554       1.62658091
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.83279992 magmom=7.9995687 free_energy=-157.84731422 stress="-0.030141835078011894 -0.012972549280878884 -0.0008655636351175498 -0.012972549280878884 -0.04441455922285794 -0.0057511760066746315 -0.0008655636351175498 -0.0057511760066746315 -0.024608779330653932" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78271000       0.01468000       8.45632000       1.84569219       1.36024499       1.92272636
Cr       0.14567000       3.03197000       8.43938000      -1.35786416      -1.66088117       0.32023054
Cr       2.77160000       2.92447000       4.23409000       1.14590235       1.77051901      -0.22676480
Cr       2.99925000       5.89889000       4.11127000      -1.15401373       0.06525868      -0.04710950
O        5.85716000       0.10853000       2.05285000       0.06361423      -0.49369938      -1.03610952
O        5.85480000       5.71259000       6.59706000      -0.07853970       0.60910746      -0.68296499
O        0.22143000       2.91893000       1.88166000      -0.84381903       0.82198664       0.25101022
O        5.74649000       2.99222000       6.49840000       0.65921580      -0.34833836       0.43305751
O        2.78960000       2.95142000       6.17124000       0.88377466       0.20876392       0.06900565
O        2.91105000       2.93965000       2.22630000       0.57003480      -0.19990083       0.94949144
O        2.95572000       5.80909000       6.00422000       1.39714418       0.30412484       0.65341946
O        2.70648000       0.08246000       2.30549000       1.00738835       0.48383150       0.56359004
O        1.61311000       4.60992000       4.32809000      -0.59143760      -1.52176801      -0.70112483
O        4.12843000       1.52095000       3.98467000       1.43778695      -0.15864224       2.22321480
O        4.24277000       4.48096000       4.14272000      -0.77250724      -0.70874866       0.53198139
O        1.60740000       1.55380000       4.30986000      -1.21867447      -0.96275125      -0.08030756
O        4.58254000       1.54824000       0.10018000      -0.86641954      -0.06016240      -1.24990302
O        1.35458000       4.48367000       0.01089000      -0.09167284       0.18568205      -0.81741613
O        1.21202000       1.30319000       0.04140000       1.38188849       1.12753140      -1.25357208
O        4.53849000       4.62654000       0.01132000      -0.99462573      -1.79978448       0.78836393
Zn       4.59532000       1.57030000       2.10820000      -1.20487648       0.60717552      -0.21682947
Zn       1.59997000       4.55440000       6.44984000      -1.45500239      -1.22711301      -0.09854324
Zn       1.50222000       1.52644000       2.14379000      -0.32688007      -0.22744141      -0.47933334
Zn       4.34685000       4.33377000       6.50357000      -0.55819412      -0.33779659      -1.30242662
Zn       5.71261000       1.31044000       5.46828000       0.24723618       1.13974377      -0.98884399
Zn       5.84910000       4.39801000       3.14446000       0.81784756       0.30140269      -0.18741536
Zn       2.88559000       4.55782000       1.19002000       0.36610806      -1.12264419      -0.79265837
Zn       3.11703000       1.25817000       7.22677000      -0.30910669       1.84429950       1.45523147
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.10575923 magmom=7.9999636 free_energy=-158.11199244 stress="-0.010861106162759458 -0.0034996202648371593 -0.007845184099443327 -0.0034996202648371593 -0.022019436447889527 -0.008970419967071836 -0.007845184099443327 -0.008970419967071836 -0.04893536755070843" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82444000       0.05295000       0.16292000       0.15195135      -0.65549176      -2.88559298
Cr       0.15319000       2.96161000       8.38967000      -1.15861566       0.21189730       1.31841329
Cr       2.78079000       2.93920000       4.20946000       2.08571915       1.36333673       0.75504200
Cr       2.95365000       0.05341000       4.09645000       0.35822023      -1.16584405       1.69824515
O        5.73550000       5.90839000       1.92687000       0.41395705       0.68390046       1.21094160
O        5.76228000       5.75502000       6.64415000       0.21191653       0.04195635      -0.16083265
O        0.09040000       2.91021000       1.83429000       1.13826887       0.01561446      -0.50545327
O        5.83565000       3.01042000       6.65049000       0.24065888      -0.03500414      -2.38988692
O        3.01918000       2.91870000       6.16473000      -0.71866343      -0.34972526      -0.60858190
O        3.11893000       3.01450000       2.25937000      -1.21646141      -0.74354677       0.94946757
O        2.92571000       5.78589000       6.00110000       0.16582301       0.58000171       0.26615571
O        2.71700000       0.16898000       2.29530000       0.75786412      -0.26357220      -0.48228420
O        1.64279000       4.42522000       4.17998000      -0.77000528       0.01921281      -0.13709220
O        4.24181000       1.51317000       4.11842000      -0.37230655      -0.50201509       0.61493267
O        4.26058000       4.42938000       4.25865000      -0.33217237       0.17136895      -0.49127934
O        1.48171000       1.49538000       4.24381000       0.38597405       0.10832108      -0.17240980
O        4.56308000       1.55008000       8.47179000       0.77604765       0.12922156       1.29810195
O        1.48159000       4.42631000       8.35196000      -1.47342210       0.10850935       1.89921478
O        1.20639000       1.42262000       8.31317000       1.48999420      -0.45019127       0.54013881
O        4.43625000       4.67827000       0.04613000       1.25128590      -0.92541224      -0.62354896
Zn       4.55456000       1.67296000       2.10102000      -1.40653351      -0.86638453       0.21936682
Zn       1.55169000       4.51362000       6.48127000      -0.72914034      -0.42451558      -1.74692737
Zn       1.47039000       1.57033000       2.16414000      -0.20007241       0.62893840      -0.32678714
Zn       4.32514000       4.33648000       6.47404000       0.40842683       0.43979853      -0.72493609
Zn       5.80089000       1.34575000       5.46455000      -0.18723965       0.37819376      -0.28113741
Zn       5.82156000       4.30455000       3.04575000      -0.18855064       0.98853148       1.48916647
Zn       2.87839000       4.57313000       1.14983000       0.22549092      -0.49907023       0.14079274
Zn       3.14771000       1.18936000       7.36074000      -1.30841540       1.01197021      -0.86322935
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.58976684 magmom=8.0000062 free_energy=-157.59849687 stress="-0.014945525879689583 0.0032970646690390158 0.0005702448395132643 0.0032970646690390158 -0.02815126534394129 -0.012155770392077863 0.0005702448395132643 -0.012155770392077863 -0.049557512192603334" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87877000       0.04333000       0.16988000       0.74459030      -1.23693086      -1.86979943
Cr       0.10818000       2.89308000       8.37202000      -0.51549332       1.75116309      -1.43295926
Cr       2.90770000       3.00203000       4.25182000      -0.99168068      -1.16417327       0.79172258
Cr       2.92259000       0.05559000       4.17447000      -0.07456822       0.04780338      -0.32800191
O        5.71745000       0.01093000       2.00088000       0.46325882       1.10848420      -0.29491125
O        5.73828000       5.83092000       6.68803000       0.63136553      -0.44920133      -0.19228019
O        0.13873000       2.93262000       1.70223000      -0.50719877      -0.46688677       1.60128485
O        0.12002000       3.00415000       6.51349000      -0.76976550       0.43089563      -0.03534258
O        3.07438000       2.84857000       6.01860000      -0.56342113       0.50369667       2.32755432
O        3.06528000       2.95816000       2.45651000      -0.20683240       0.44412154      -2.71852916
O        2.95626000       5.89831000       6.04326000      -1.37815365      -1.85743253       0.62812234
O        2.94076000       0.22929000       2.26627000      -0.41685580      -0.33640354      -0.21680960
O        1.58461000       4.23013000       3.99505000      -0.09561212       1.75521306       1.35042744
O        4.25901000       1.40914000       4.38003000      -0.55072910       0.39063602      -1.75786402
O        4.12842000       4.44665000       4.27871000       1.96513856       0.26909975      -0.62194000
O        1.48643000       1.46230000       4.15673000       0.81905949      -0.02812142       0.39730148
O        4.69885000       1.54482000       0.03634000      -1.61926790      -0.34344506      -0.09811103
O        1.25106000       4.38644000       0.02814000       1.70195790       1.23344633      -0.13842135
O        1.40365000       1.54268000       8.22339000      -0.43072336      -1.38557422       1.79411161
O        4.56826000       4.52957000       0.01453000      -0.48922745      -0.76690957      -0.01926499
Zn       4.44144000       1.72963000       2.10515000       0.27318678      -1.70501622       0.38666217
Zn       1.45751000       4.44008000       6.43081000       0.32266710       0.72504033      -0.55711961
Zn       1.43890000       1.63829000       2.16948000       0.83360173      -1.12126240       0.11564011
Zn       4.32067000       4.35908000       6.40441000       0.80555898       0.30225725      -0.03999168
Zn       0.00356000       1.40287000       5.44650000       0.22776315      -0.29253489      -0.17720936
Zn       5.78994000       4.26185000       3.01818000      -0.63681198       1.08727066       1.11158959
Zn       2.89228000       4.55362000       1.11830000       0.35617038      -0.30784068       0.42608603
Zn       3.11989000       1.18948000       7.45429000       0.10202265       1.41260485      -0.43194710
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.04201547 magmom=8.0067584 free_energy=-158.0554436 stress="-0.036034766829372525 0.003118367235633052 0.00217596376375735 0.003118367235633052 -0.029994848305802967 -0.00919303860684571 0.00217596376375735 -0.00919303860684571 -0.005623732629116143" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07375000       5.88073000       0.01182000      -0.67013635       0.75337847       1.93068367
Cr       0.05591000       2.89733000       8.31227000       0.95273268      -0.14037466       1.68935371
Cr       3.00388000       3.01439000       4.33368000      -1.67217726      -1.03672405      -1.37554437
Cr       2.89877000       0.05469000       4.25144000       0.05673997      -1.82803705      -1.36013845
O        5.83769000       0.21315000       2.13673000       0.14975933      -0.38830152      -1.17089115
O        5.84538000       5.84350000       6.67670000      -0.47373682       0.35979542      -1.18711327
O        0.07541000       2.88899000       1.81502000      -1.13455425       0.11783614       0.20858881
O        0.09855000       3.09255000       6.31685000      -1.04379068      -0.51057557       0.92007024
O        2.95771000       2.87103000       6.14791000       0.24841959       0.42144227       0.89129824
O        2.90881000       3.00046000       2.34193000       0.50757877      -0.25613785       0.04973136
O        2.72899000       5.68065000       6.18240000       1.37868363       0.88958111       0.17128732
O        3.08919000       0.20895000       2.22118000      -1.25004887      -0.53285211       0.76728375
O        1.58755000       4.33234000       4.10421000       0.69539304       0.58576680       0.73213915
O        4.17307000       1.36570000       4.32937000       1.67164547       1.56166178       0.39255330
O        4.21831000       4.48867000       4.14683000      -0.21367841       0.06050832       1.35173471
O        1.70187000       1.44010000       4.17804000      -1.42830938       0.71163067       0.93650314
O        4.65849000       1.45651000       0.07778000      -0.25600825      -0.61927337      -0.89705183
O        1.21844000       4.52948000       0.24096000       1.18127125      -0.88564457      -1.13139840
O        1.44292000       1.44730000       0.00946000      -0.69764612      -0.21220647      -0.15330350
O        4.66464000       4.26066000       8.45312000      -1.89565917       1.84482803      -0.07419272
Zn       4.33623000       1.69613000       2.13286000       1.34013172      -0.74127786      -0.33597188
Zn       1.37862000       4.40608000       6.32757000       0.68459437       0.07402943      -0.53817183
Zn       1.44605000       1.64438000       2.16978000       0.58596384      -1.44456318      -0.40024799
Zn       4.36587000       4.40579000       6.33609000      -0.02688717       0.04618530       0.36319261
Zn       0.09652000       1.44164000       5.41607000      -0.13715039      -0.66878160      -0.81765795
Zn       5.72940000       4.28654000       3.04498000       1.02680103       1.44884217      -0.25959218
Zn       2.92951000       4.51650000       1.11080000       0.95577158       0.06140619       0.22986601
Zn       3.08662000       1.25822000       7.51486000      -0.53570313       0.32785777      -0.93301049
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.98572172 magmom=8.0010873 free_energy=-158.00682875 stress="-0.03745740782937781 -0.004168914265310443 0.003365788977314729 -0.004168914265310443 -0.030631573549921572 -0.0024610828661518814 0.003365788977314729 -0.0024610828661518814 -0.0138524143792075" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11602000       5.84931000       8.46252000      -1.79354076      -0.31055287       0.89424292
Cr       0.03057000       2.90990000       8.35756000      -0.53790054      -0.59272711       1.93927012
Cr       3.01053000       2.98821000       4.36323000      -0.36139500      -0.56323098       0.20497371
Cr       2.89648000       5.89687000       4.23042000       1.94149709       1.85808922       1.04808544
O        0.07998000       0.26620000       1.96567000      -1.22529054      -2.00440773       0.62141679
O        0.00758000       5.89237000       6.54443000      -0.00168559      -0.80736837       0.41824923
O        5.70111000       2.89449000       1.87774000       1.09020871       0.44534073       0.16115676
O        5.76125000       3.06246000       6.42826000       1.04280528      -0.41670585       0.01219267
O        2.86045000       2.96454000       6.36671000       0.16574936       0.19812157      -0.89301901
O        2.84266000       2.97918000       2.28885000       0.09660700      -0.70330706       0.96726343
O        2.80357000       5.67150000       6.36569000       0.79602106       0.91186030      -0.76509356
O        2.98054000       0.07080000       2.39108000      -0.03277377       0.45057079      -0.71226057
O        1.74346000       4.53010000       4.35348000      -2.21720012      -1.26229377      -2.07310430
O        4.27293000       1.54438000       4.31548000       0.26478901      -0.87731221       0.13482445
O        4.22556000       4.47564000       4.24868000       0.88428397       0.26825603       0.26096275
O        1.76597000       1.52817000       4.38119000      -0.67334053      -0.50268280      -1.06683360
O        4.65681000       1.34075000       8.43854000       0.02263884       0.27573201       0.45254962
O        1.31058000       4.49215000       0.16729000      -0.32493844      -0.67599729      -0.69192618
O        1.26464000       1.36474000       0.19580000       2.24267879       1.47541158      -2.23200972
O        4.54823000       4.23729000       8.39720000       0.04490898       1.68327695       0.19520692
Zn       4.29500000       1.60712000       2.15237000       0.74437581      -0.79924602      -0.28439395
Zn       1.32782000       4.37336000       6.20350000       0.30901468      -0.12781810       1.62936096
Zn       1.48330000       1.57720000       2.16209000      -0.38352183       0.31258375       0.51055799
Zn       4.40463000       4.46147000       6.28377000      -0.94915784       0.27185001       1.02774469
Zn       0.17664000       1.44792000       5.34428000      -1.39074736       0.35376169       0.02499119
Zn       5.71985000       4.39655000       3.04923000       0.80378682       1.01081946      -0.56558659
Zn       3.01311000       4.48578000       1.12593000       0.41407709       0.00427711      -0.48344320
Zn       3.02494000       1.34773000       7.51388000      -0.97195016       0.12369894      -0.73537896
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.20314248 magmom=7.9998033 free_energy=-158.21835324 stress="-0.01867626664347342 -0.0015392588419924596 0.010488728628188957 -0.0015392588419924596 -0.02466231568793592 0.0059938037013703 0.010488728628188957 0.0059938037013703 -0.037495768200639074" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07413000       5.82421000       8.47285000      -0.05521949       0.37292969      -0.70355708
Cr       5.84996000       2.91236000       0.00792000       0.54326049       0.36381822      -0.24144989
Cr       2.99760000       2.92875000       4.42363000       0.65773795       1.51123540      -1.07118749
Cr       2.98144000       5.89831000       4.28282000      -0.16947711       0.63109547       2.35665503
O        5.87469000       5.87420000       1.84349000       0.38796942       2.74749593      -0.39685027
O        0.05161000       5.82190000       6.55085000       0.42617070       0.09187473      -0.21442124
O        5.64550000       2.96782000       1.86195000       0.52219704      -1.06086665       0.62514884
O        5.72145000       2.91489000       6.69037000       0.21807243       0.36314018      -1.82233183
O        2.83024000       3.07234000       6.26099000       0.26059768      -0.18914489       0.05734887
O        2.83355000       2.87224000       2.47673000       0.50792200       0.76655620      -0.86582241
O        3.08981000       0.00792000       6.30171000      -1.10499732      -0.51563540      -1.64187876
O        2.85825000       5.89821000       2.46574000       0.82085304       0.69130423      -2.26049710
O        1.59885000       4.50014000       4.21537000      -0.22927636      -0.44826632       0.24905946
O        4.36697000       1.66605000       4.33550000      -0.11343296      -1.21918972      -0.47070038
O        4.25134000       4.45029000       4.35859000       0.82746265      -0.33340900      -1.35928821
O        1.78626000       1.55146000       4.38709000      -1.05183150      -1.27730617      -0.84120716
O        4.72984000       1.35364000       8.41056000      -1.83518578       0.29429026       0.78536679
O        1.28740000       4.28797000       8.44572000       0.42449215       0.83028814       0.71151048
O        1.31540000       1.50080000       8.45458000       0.10654074      -0.41774093       1.40249195
O        4.53383000       4.47830000       8.41235000       0.42715500      -0.60644180      -0.02844380
Zn       4.30301000       1.48317000       2.15446000       0.46560941      -0.13631583      -0.16354297
Zn       1.29269000       4.32813000       6.15687000       0.24367019       0.36635838       0.92124746
Zn       1.49123000       1.51642000       2.16939000      -1.16344918      -0.28413947      -0.57338036
Zn       4.39646000       4.52444000       6.29172000       0.38133151      -0.71381482       1.66531367
Zn       0.17856000       1.46184000       5.28956000      -1.24660591       0.05880252       1.46830132
Zn       5.76660000       4.54940000       3.02229000       0.27561562      -1.98267017       1.93482206
Zn       3.10641000       4.45217000       1.13412000      -1.22549996      -0.52254083       0.62731193
Zn       2.91918000       1.44725000       7.46348000       0.69831754       0.61829267      -0.15001890
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.02452393 magmom=8.0001061 free_energy=-158.03006724 stress="-0.010262131819018989 0.0032164223551251563 0.007993085352603343 0.0032164223551251563 -0.011863613594928824 0.004269483976482202 0.007993085352603343 0.004269483976482202 -0.061984347886946775" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03050000       5.82171000       8.43485000       0.94254964       2.10184219      -0.47507591
Cr       5.82481000       2.92793000       0.11012000       0.75280443      -0.13134208      -2.06162740
Cr       3.00607000       2.92883000       4.38802000      -0.03040439       0.30219467      -3.44389533
Cr       3.05017000       0.01911000       4.38918000      -0.96811987      -0.65876137      -6.19686085
O        5.84045000       0.10246000       1.74272000       0.57216727      -0.32665240       1.70068161
O        0.16560000       5.78738000       6.56105000      -0.44772639       0.92271173      -0.56208172
O        5.75129000       2.89744000       1.91238000       0.23710896       0.14371720       1.17152354
O        5.75788000       2.86406000       6.69519000      -0.37173235       0.78583622      -1.10830643
O        2.87247000       3.13898000       6.17669000       0.16874772      -0.01608872       1.25114691
O        2.93211000       2.90848000       2.49958000      -0.12977909      -0.17342766      -1.12413591
O        3.13164000       0.15981000       6.02528000      -0.25517569      -0.39752647       4.94975968
O        2.90485000       0.04374000       2.28194000       0.12644285      -0.04647949       0.75658928
O        1.50424000       4.41361000       4.13139000       1.91283193       0.27987057       1.71654371
O        4.36121000       1.52836000       4.26560000      -0.38036491      -0.49231560      -0.11519902
O        4.32365000       4.43159000       4.22607000      -0.67066763       0.31194783       1.09206927
O        1.72455000       1.37366000       4.23447000      -0.62440120       0.74764014       0.41118937
O        4.53108000       1.44829000       0.03068000      -0.35135043       0.02992801      -0.45479764
O        1.32040000       4.24064000       8.39472000       0.25907728       1.05505715       0.91545329
O        1.29815000       1.57730000       8.46367000      -0.12615003      -1.47632825       0.84627830
O        4.59650000       4.56665000       8.44108000      -0.98064884      -1.60531397       0.04455883
Zn       4.33500000       1.36437000       2.14422000      -0.09662750       0.82243122      -0.37660541
Zn       1.27499000       4.29936000       6.17266000       0.18576693      -0.63783605       0.16262665
Zn       1.44374000       1.45537000       2.15279000       0.30523254       0.45952996      -0.19815686
Zn       4.40253000       4.54760000       6.37642000       0.33912616      -1.07538979       0.08753173
Zn       0.11129000       1.47514000       5.31796000      -0.03801906      -0.02451821       0.87577410
Zn       5.82736000       4.61081000       3.06184000       0.29650861      -0.90960857      -0.54821912
Zn       3.12797000       4.38976000       1.16859000      -1.34131010      -0.26361556       0.47385247
Zn       2.86557000       1.56522000       7.39927000       0.71411315       0.27249730       0.20938286
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.9195158 magmom=7.9999217 free_energy=-157.94274299 stress="-0.018601467830131505 -0.0019127914115172689 0.004598033696385841 -0.0019127914115172689 -0.039480224882083116 0.01616079893056445 0.004598033696385841 0.01616079893056445 -0.02964805180859621" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04147000       0.00706000       8.37429000      -1.08392761      -0.71109654       1.50390843
Cr       5.85541000       2.94024000       0.11185000      -0.85164664       0.47117630      -0.15286919
Cr       3.00812000       2.95815000       4.15541000      -0.18634407      -0.96894191       2.38412877
Cr       3.04860000       0.01406000       4.25246000      -2.01537860      -0.73834082       1.60783195
O        0.02780000       0.18346000       1.87974000      -0.83561464      -2.13828202       0.02801633
O        0.15971000       5.90706000       6.52051000      -0.43494002      -1.24220393       0.25125652
O        0.02290000       2.87149000       2.03357000      -0.41831719       0.68424349      -0.09122690
O        5.74609000       2.98655000       6.54585000       0.06170625       0.00632819       0.65119020
O        2.96574000       3.17956000       6.22714000      -0.37127044      -0.08234263      -0.92639086
O        3.03417000       2.88558000       2.35142000      -0.55113513      -1.45777493      -0.76931396
O        3.05898000       0.15042000       6.24127000       0.00781634      -1.35091721      -1.42950626
O        2.95286000       0.06143000       2.27280000      -0.89181456      -1.04072489       0.41377151
O        1.77821000       4.39323000       4.32956000      -1.62043687       1.12322011      -1.64089450
O        4.27181000       1.32431000       4.17789000       1.21837188       1.65650762       0.57153151
O        4.23254000       4.44449000       4.21998000       1.86024794       0.05934711      -0.04791272
O        1.60140000       1.33239000       4.15705000       0.33426671       0.99728520       0.60854016
O        4.34091000       1.54805000       0.07737000       1.74859742      -0.29038070      -0.10788460
O        1.33702000       4.42720000       0.05430000      -0.15226984      -0.27392792      -0.30431684
O        1.16256000       1.45974000       0.12863000       1.84267427       0.57038798      -1.68983338
O        4.56525000       4.35394000       8.47729000       0.53160875       1.20909135       0.44161182
Zn       4.36666000       1.29580000       2.11312000       0.57551161       1.76370710      -0.77947037
Zn       1.27470000       4.24980000       6.20692000       1.28429051       0.70359767       0.85707545
Zn       1.41901000       1.41460000       2.12968000       1.46942669       0.92260141       0.82550264
Zn       4.42224000       4.52373000       6.47715000      -1.04938281       0.21035506      -0.67399982
Zn       0.03010000       1.48591000       5.39266000       0.02069361       0.27781051      -1.14498955
Zn       0.03068000       4.60877000       3.10023000       0.31259510      -1.00499832       0.17306965
Zn       3.07298000       4.32090000       1.22374000      -0.80286545       1.31691954      -1.32290957
Zn       2.85580000       1.69699000       7.34428000      -0.00246320      -0.67264681       0.76408357
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.05407656 magmom=8.000021 free_energy=-158.06598833 stress="-0.020537827342387346 5.121582660407773e-06 0.0019496877743979625 5.121582660407773e-06 -0.034029410935216664 0.011473394918733296 0.0019496877743979625 0.011473394918733296 -0.0316389251296707" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01883000       0.06648000       8.39964000      -0.20142571      -1.18068566       1.98452963
Cr       5.86146000       2.97889000       0.11453000       1.25495895       0.52471184       0.47099016
Cr       3.00541000       2.96069000       4.01277000       1.22142986      -0.13131026       3.31908747
Cr       2.95172000       5.90239000       4.19883000       1.69728242       0.73658574       2.37527611
O        5.85819000       5.85456000       1.93476000      -0.27471882       2.84119720      -1.27414424
O        0.02871000       5.85454000       6.60277000      -0.17138437       0.06047143      -1.02901310
O        0.11537000       2.97270000       1.99377000      -0.01842037      -1.22327962      -0.53431416
O        5.76490000       3.08635000       6.57331000       0.27349556      -0.78435859       0.56735500
O        2.99357000       3.14625000       6.02800000      -0.18888261      -0.69273157       0.51711945
O        3.02157000       2.63305000       2.20843000      -0.24871501       0.94216861      -1.03589810
O        2.93526000       5.80085000       6.15747000      -0.22613468       0.99560177       0.30816894
O        2.83743000       5.79040000       2.40450000       0.28471973       1.14816634      -1.42418165
O        1.83134000       4.46374000       4.24268000      -3.02411916      -0.83092787      -0.48091857
O        4.31552000       1.42739000       4.20417000      -0.61607294      -0.15258352      -0.37113073
O        4.30540000       4.43662000       4.20314000       0.24341943      -0.29575882      -0.46183605
O        1.61999000       1.49704000       4.23143000       0.09501775       0.08761371       0.10486828
O        4.56263000       1.61095000       0.05047000      -0.50769882      -1.47189607      -0.70688781
O        1.21061000       4.57140000       0.18710000       1.32949753      -0.96970049      -1.05804608
O        1.28485000       1.46710000       8.45527000       0.65179579       1.01181543       0.14087908
O        4.64427000       4.32725000       0.13343000      -2.03072398       1.58496252      -0.46165090
Zn       4.43263000       1.30290000       2.04885000       0.41618434      -0.19225509       0.67104386
Zn       1.34794000       4.23304000       6.28192000       1.37510601       1.37953292      -0.28561602
Zn       1.45109000       1.41048000       2.13832000      -0.72716072      -0.45984299      -0.05291141
Zn       4.38623000       4.50640000       6.55202000      -1.05943862       0.08018292      -1.04844521
Zn       5.82362000       1.51321000       5.42623000       0.39508883       0.01449636      -0.54952517
Zn       0.14160000       4.53502000       3.15257000      -0.23167334      -1.29494892       1.23346570
Zn       2.96703000       4.31163000       1.22489000      -0.14482004       0.00956513      -0.82171017
Zn       2.84952000       1.79369000       7.31725000       0.43339301      -1.73679244      -0.09655431
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.74891192 magmom=7.999949 free_energy=-156.75230347 stress="-0.04429482771666218 0.0033629715164047416 -0.011649948718312993 0.0033629715164047416 -0.024949509355616732 0.01174559957728226 -0.011649948718312993 0.01174559957728226 -0.06232594273541406" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00229000       0.06311000       0.01582000       0.65839906      -0.19310711      -2.59204307
Cr       0.03184000       3.05192000       0.13146000      -0.05380708      -0.70947731      -2.43121286
Cr       3.05208000       2.95622000       4.03962000      -0.57117511       1.06417447      -0.70994286
Cr       2.90882000       0.00182000       4.27569000       0.98533751      -0.00827387      -2.20045233
O        5.82074000       0.10823000       1.81319000       1.95780156      -1.49603890       2.43796220
O        5.75833000       5.78294000       6.60491000       0.77417118       0.53474123      -0.58837425
O        0.16021000       2.88069000       1.85737000      -0.53634149       0.15772091       2.51365760
O        5.84074000       3.04290000       6.71994000      -0.12563531       0.72539672      -1.24484524
O        2.99324000       2.99846000       5.88354000       0.64613010       1.28963898       1.98590753
O        2.98144000       2.57103000       2.01757000       0.80852901       1.25808044       1.34263838
O        2.76962000       5.70854000       6.02059000       0.66908262       1.30383294       2.55586493
O        2.78604000       5.81494000       2.39963000       0.42817234       0.88382361      -0.32457184
O        1.63494000       4.38840000       4.12633000       3.47032389       0.07256307       2.48069867
O        4.25183000       1.55584000       4.18990000       1.20613744      -2.04033763      -0.32677172
O        4.35910000       4.39526000       4.09449000      -1.25184608       0.09710887       0.06889105
O        1.71247000       1.63396000       4.33887000      -1.21097591      -1.38556617      -0.81028885
O        4.76895000       1.52039000       8.36730000      -2.10386902       0.75266963      -0.03600538
O        1.24812000       4.48366000       0.09183000       0.45687723       0.38601955      -0.86174267
O        1.41771000       1.60264000       8.32928000      -1.39960305      -0.74669893       1.64094350
O        4.50269000       4.56818000       0.20830000       0.36991118      -0.82030962      -1.15247534
Zn       4.50721000       1.32008000       2.00924000      -2.66728049       1.30930379       1.05086667
Zn       1.48651000       4.28692000       6.36031000      -1.32122622       0.15368454      -0.30297512
Zn       1.45544000       1.38544000       2.14880000       0.28862035      -0.37037560      -0.12015299
Zn       4.29584000       4.49048000       6.57832000       0.22816291      -0.52991013      -0.42211921
Zn       5.74943000       1.54817000       5.43707000       0.68652798      -0.27465176       0.36433743
Zn       0.20131000       4.39177000       3.22482000      -3.90523755       0.16646758      -2.66213232
Zn       2.84166000       4.31542000       1.17829000       0.38959042       0.12379997       0.35023187
Zn       2.88126000       1.80272000       7.27692000       1.12322254      -1.70427926      -0.00589378
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.59259201 magmom=8.0009397 free_energy=-157.61461278 stress="-0.028006607297511754 -0.012322275399413942 -0.01086775445600111 -0.012322275399413942 -0.03725078587165963 0.005755103619846804 -0.01086775445600111 0.005755103619846804 -0.019661719195646875" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01468000       0.04774000       8.49105000      -0.32199035       0.79137396      -0.92354298
Cr       0.07193000       3.08329000       0.04500000      -1.96348939      -1.67789277       0.00830093
Cr       3.08407000       2.97617000       4.07086000      -0.29726363      -1.77293921       0.25588032
Cr       2.92035000       0.02978000       4.27091000       0.27825734      -0.35697437       0.36752482
O        0.17253000       0.02904000       2.02544000      -1.56049508      -0.99813100      -0.71492371
O        5.75733000       5.82057000       6.51944000       0.34687090      -0.35405733       0.00599110
O        0.08642000       2.81674000       1.99259000      -0.10932121      -0.06300349      -0.69140325
O        0.03899000       3.10833000       6.66493000      -0.32523976      -0.03322909      -1.41394073
O        3.12484000       3.07858000       6.04311000      -0.53528799      -0.60531213      -0.55342326
O        3.05207000       2.77771000       2.12619000      -0.69200656      -0.38418278       1.10919108
O        2.77897000       5.90285000       6.19263000       0.86805104       0.29986888      -0.33250856
O        2.88142000       0.07556000       2.36547000       0.66003698      -1.05565702      -0.81707161
O        1.87897000       4.30704000       4.35200000      -3.79714851       1.05453879      -1.23104822
O        4.26937000       1.38572000       4.11696000       0.76416216       0.93997448       0.73121324
O        4.18917000       4.41063000       4.00439000       1.62122725       0.63335058       0.37173889
O        1.66161000       1.49041000       4.30001000      -0.00715006       0.57769765      -0.05694608
O        4.62413000       1.53341000       8.23265000       0.23033297       0.30478779       2.00548960
O        1.38901000       4.42931000       8.32451000      -0.16124609       1.12706099       1.70037145
O        1.26255000       1.59439000       0.00026000       1.44560440      -0.43918627      -0.47223696
O        4.46780000       4.66028000       0.05375000       0.43518007      -1.41788708       0.60416642
Zn       4.47009000       1.38640000       2.01270000       0.15467135      -0.46657977      -0.11641014
Zn       1.56338000       4.36321000       6.42426000      -1.05727786       0.48827148      -1.45249899
Zn       1.47730000       1.35369000       2.15560000       0.58565991       1.65423201      -0.08810122
Zn       4.21894000       4.45599000       6.57408000       2.02156091       1.61839294       0.14318619
Zn       5.71247000       1.56573000       5.46910000       0.61692762      -0.42059656      -0.17064192
Zn       0.10098000       4.25986000       3.18855000       0.34216698       1.18046764       0.40571054
Zn       2.73640000       4.33245000       1.14345000       1.22005502       1.27526031       0.19125946
Zn       2.96677000       1.70576000       7.24661000      -0.76284839      -1.89964864       1.13467359
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.88871373 magmom=8.0006211 free_energy=-157.90676066 stress="-0.01171022388944349 -0.011756982766727939 -0.01369125337070953 -0.011756982766727939 -0.025923767318025766 -0.010560374586886495 -0.01369125337070953 -0.010560374586886495 -0.04425570448318952" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87425000       0.06268000       8.39637000       0.43579592      -0.18317616       1.74883656
Cr       0.02235000       3.01702000       8.42393000      -0.02832070       0.27233746       0.76965645
Cr       3.07894000       2.93510000       4.13766000      -1.09136663       0.91181247       3.66673868
Cr       2.94961000       0.05830000       4.25653000       0.03904331      -1.44813081      -0.14007435
O        0.16639000       5.69095000       2.01561000      -0.19320481       2.00192453      -1.71902418
O        5.86910000       5.85173000       6.55840000      -0.07639111       0.34186897      -0.12630833
O        5.86277000       2.75718000       1.92899000       0.66388960      -0.08125309       0.01694249
O        0.05163000       3.16221000       6.45892000      -0.25859194      -0.12462725       0.55440362
O        3.12971000       3.03623000       6.09217000      -0.79979464      -0.24982709      -0.20409128
O        3.00861000       2.95702000       2.43006000      -0.61513372      -0.60152811      -3.51703521
O        2.98214000       0.13555000       6.20390000      -0.22043229      -2.92177081      -1.59517544
O        3.08111000       0.06827000       2.25229000      -0.97541987       0.29928712       0.19213630
O        1.67275000       4.38838000       4.31419000       0.13598100      -0.21700889      -0.25574735
O        4.37097000       1.31189000       4.18345000      -0.56892951       1.60120559      -0.40358015
O        4.16628000       4.51210000       4.06024000       0.62141457      -0.57275445       1.06481986
O        1.63246000       1.36168000       4.23963000       0.26186631       0.85666889       0.09192257
O        4.57825000       1.59763000       0.01187000      -0.71741020      -0.86156355      -0.68350691
O        1.37612000       4.54164000       8.37997000      -0.51380419      -0.52672771      -0.32674189
O        1.22189000       1.49942000       0.07766000       1.48564838      -0.27725031      -0.99897432
O        4.63143000       4.51425000       0.01647000      -0.90838239      -0.09543516       0.59646242
Zn       4.42420000       1.43508000       2.01172000       0.73580288      -0.67177526       0.35343625
Zn       1.58143000       4.46197000       6.41383000      -0.31454231       0.09709666      -1.17101663
Zn       1.52464000       1.38415000       2.16332000      -0.87495910      -0.33906757      -0.26682052
Zn       4.24373000       4.50222000       6.56464000       1.29406638       0.42893117      -0.64532163
Zn       5.71481000       1.56007000       5.50174000       0.86975385      -0.35244192      -0.46980238
Zn       0.00080000       4.18784000       3.16370000       0.40387345       0.75365736       0.53914931
Zn       2.70080000       4.41243000       1.13994000       1.54917786       0.42061125       0.87315559
Zn       3.02399000       1.53854000       7.28147000      -0.33963010       1.53893666       2.05556047
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.09242816 magmom=7.9999566 free_energy=-158.09744077 stress="-0.017213106521445504 0.006564645946929549 -0.0062221228674665735 0.006564645946929549 -0.02757333092773588 -0.009504518542029647 -0.0062221228674665735 -0.009504518542029647 -0.052560575898274904" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86957000       0.06701000       8.43350000       0.38207913      -0.68083049       0.22594154
Cr       5.85528000       2.94866000       8.35188000       1.53854813       0.37918421       1.18886324
Cr       3.01705000       2.94362000       4.31972000      -1.30044935       0.56481128      -2.43931520
Cr       2.97144000       0.02523000       4.20118000      -0.72039271      -0.29050954      -1.82583155
O        0.07469000       5.81580000       1.65792000       0.28959717       0.32377817       3.55764976
O        0.07203000       0.01413000       6.61003000      -0.53332872      -0.30803154      -1.03917805
O        0.02567000       2.72196000       1.77230000       0.16278097       0.69943687       1.16845101
O        0.00986000       3.15863000       6.47721000      -0.05133069      -0.12872797       0.23722597
O        2.93998000       2.88511000       6.09326000       0.03231007       0.69071348       1.59493517
O        2.85198000       2.97798000       2.35565000       0.40663020      -0.86049633       0.51689127
O        3.10003000       5.76404000       5.99849000      -1.40665389       2.21491020       2.38856528
O        3.10000000       0.08509000       2.23724000      -0.52229409       0.17553892       1.03138163
O        1.53662000       4.46193000       4.21136000       1.01794296      -0.14436409       0.45397758
O        4.31282000       1.52475000       4.21528000       0.26586087      -0.23387255      -0.33509189
O        4.21429000       4.44707000       4.31259000       1.05222286      -0.57453613      -0.98186681
O        1.69505000       1.40825000       4.23831000      -0.46582085       0.31795239       0.31286782
O        4.54691000       1.52028000       0.08184000      -0.11653005      -0.65535059      -1.94795837
O        1.23554000       4.51538000       8.43879000       1.52282932      -0.97662068      -0.93239213
O        1.38069000       1.45436000       8.41182000      -0.54341275       0.57289466      -0.03118359
O        4.65744000       4.30686000       0.09446000      -1.97425210       1.16787151      -0.61099815
Zn       4.41675000       1.44557000       2.04221000       0.23585746       0.80689534       0.88660404
Zn       1.57644000       4.55666000       6.33278000      -1.01207169      -0.76980238      -0.08142477
Zn       1.52770000       1.40456000       2.15835000      -0.40716356       0.34798254      -0.58543347
Zn       4.35787000       4.56938000       6.53244000       1.81774698      -1.86061083       0.01552164
Zn       5.76682000       1.53577000       5.50408000       0.66054977      -0.01972216      -1.05490019
Zn       5.80682000       4.17406000       3.15295000       0.21009595       0.44902021      -0.68651159
Zn       2.74066000       4.51001000       1.17690000       0.22512339      -1.11864141      -0.47295052
Zn       3.04690000       1.43615000       7.39259000      -0.76647475      -0.08887309      -0.55383966
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.34952092 magmom=8.0000435 free_energy=-158.3723346 stress="-0.016247391893037415 -0.0024929647069782037 -0.003693171366491082 -0.0024929647069782037 -0.021524108436172733 -0.010931828128446001 -0.003693171366491082 -0.010931828128446001 -0.03506973970943616" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03066000       0.02910000       8.47880000       0.04951644      -1.94065523      -0.06946870
Cr       0.00787000       2.90181000       8.36914000      -0.31822147       0.61901778       1.36987958
Cr       2.89573000       2.97378000       4.39281000       0.27946789      -0.66376229      -0.32263761
Cr       2.96353000       5.88464000       4.10945000       0.72456063       1.12448588       4.27656836
O        0.00756000       0.11977000       1.87229000       0.31189698      -0.91358832       0.54874432
O        0.05612000       0.01047000       6.55883000       0.06632508      -0.59483872      -0.13464835
O        0.09878000       2.83032000       1.82440000      -0.69588328      -0.36115631      -0.29540935
O        5.82838000       3.12267000       6.55807000       0.33830917      -0.51361396      -1.23656424
O        2.78132000       2.91991000       6.20941000       0.52751468       0.70546398      -0.41332053
O        2.83003000       2.87515000       2.35529000       0.81917458       0.57030328      -0.27623817
O        2.99857000       5.86136000       6.16907000       0.66437631      -0.73503883      -0.80190819
O        2.98249000       0.13219000       2.33859000       0.07626751      -0.20146302      -2.72651921
O        1.64790000       4.49991000       4.17789000      -0.69580935      -0.84335074      -0.17360003
O        4.24260000       1.66840000       4.18764000       0.70569420      -1.38532183       0.47405682
O        4.32925000       4.28935000       4.36793000      -0.83777596       1.23960036      -0.43038756
O        1.67257000       1.50980000       4.28851000      -1.02513319      -0.57063897      -0.20358488
O        4.62156000       1.34985000       8.32187000       0.60277137       1.27956204       1.39156788
O        1.27351000       4.34623000       8.34965000       0.34290539       1.13833946       0.97566032
O        1.34050000       1.44974000       8.29716000      -0.43022131       0.12810385       1.37039560
O        4.41946000       4.35207000       0.04344000       1.07720257       0.41306369      -0.15658929
Zn       4.42218000       1.49078000       2.11348000       0.23008173       0.87726429      -0.02068258
Zn       1.52659000       4.60005000       6.25473000      -0.34870009      -0.62186936       0.54736365
Zn       1.50644000       1.44042000       2.13119000      -0.61676485       0.46965786      -0.10773076
Zn       4.52275000       4.55109000       6.49514000      -1.74187464       0.04713632      -0.69181643
Zn       5.85047000       1.52017000       5.44983000       0.09723940       0.52863651      -1.07583402
Zn       5.75643000       4.18561000       3.11294000       0.70460407       1.06174669      -0.06815759
Zn       2.79946000       4.53880000       1.19461000       0.10540109      -1.51602169      -0.73035801
Zn       3.02075000       1.34329000       7.45158000      -1.01292496       0.65893728      -1.01878101
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.18821055 magmom=7.9983845 free_energy=-158.2070709 stress="-0.027792421922725387 -0.0022298505193616668 0.004877949964154165 -0.0022298505193616668 -0.03233623335118385 -0.010086544304916125 0.004877949964154165 -0.010086544304916125 -0.025778204371361652" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07234000       5.80075000       8.47989000      -1.35164264       0.80889800       1.29248672
Cr       0.03445000       2.90877000       8.45042000      -1.21257967       0.72004657      -1.31404912
Cr       2.80518000       2.95383000       4.42293000       1.89963002      -0.45253743      -1.92719499
Cr       2.96911000       5.89588000       4.21375000       0.36175508       1.05198396      -0.95787683
O        5.87245000       0.12696000       2.27405000      -0.17040150       0.15782272      -1.82791640
O        0.06494000       5.84137000       6.53858000       0.39725891       0.87792035      -0.43579462
O        0.02471000       2.89410000       1.79321000       0.18103305      -0.19981393       1.02520542
O        5.84652000       2.98625000       6.54177000       0.37337770       0.98671930       0.12270754
O        2.75216000       3.08016000       6.17302000       0.75724310      -0.72140466       1.47493923
O        2.97731000       2.88774000       2.36779000      -0.51373275      -0.07516256      -0.28260211
O        2.99174000       5.87870000       6.10652000       0.28282681      -0.61967095       0.60558795
O        2.89830000       0.11688000       2.25358000       0.45114218       0.54473944       0.56070145
O        1.72041000       4.44887000       4.10435000      -1.50173599      -0.60674077      -0.02235973
O        4.21825000       1.52950000       4.27222000      -0.36437244       0.28472826       0.28131377
O        4.22748000       4.37299000       4.30209000       0.36714693      -0.03374266       0.26896317
O        1.58741000       1.48935000       4.29818000       0.60338059      -0.10294664      -0.72582997
O        4.79097000       1.41645000       8.34411000      -2.94448618       0.39480919       0.37146932
O        1.32719000       4.34137000       8.43876000       0.20812860      -0.18146646       0.12829863
O        1.18055000       1.45002000       8.44914000       3.77969357      -0.45471080       0.12133295
O        4.45844000       4.48553000       8.45932000       0.80366078      -0.69613448       0.25234242
Zn       4.43930000       1.58314000       2.17861000      -0.10891940      -1.04882905       0.02339923
Zn       1.46011000       4.60194000       6.21256000       0.21570040      -0.89789082       0.60993198
Zn       1.45911000       1.50391000       2.10312000       0.31063883      -0.22744263       0.39649337
Zn       4.59662000       4.51818000       6.42557000      -2.36083178      -0.79334859      -0.92465416
Zn       0.04582000       1.52489000       5.34844000      -1.05072827      -0.51244327       0.15990425
Zn       5.74153000       4.25564000       3.06548000       0.11811842       1.34322627       0.67065916
Zn       2.86192000       4.47245000       1.17579000       0.45796587      -0.72855387      -0.26702821
Zn       2.95029000       1.29693000       7.44731000       0.01072978       1.18194552       0.31956958
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.68904689 magmom=8.0000626 free_energy=-157.70599878 stress="-0.039079448786823796 0.001567654618968211 0.008856482934393846 0.001567654618968211 -0.039113884740565555 0.002910734740138333 0.008856482934393846 0.002910734740138333 -0.010410615223976686" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05858000       5.71194000       0.06006000       1.01837929       6.31945546       0.78137111
Cr       0.01019000       2.94696000       8.46355000       0.38079021      -2.19028646      -0.17653901
Cr       2.81716000       2.89735000       4.36761000       1.04743096       1.63502728      -0.55380645
Cr       2.98577000       0.04829000       4.27335000      -1.74453024      -1.88864083      -2.08444366
O        5.82332000       0.15427000       2.21829000      -0.14614096       0.82797147      -2.01904420
O        0.13213000       0.01879000       6.55643000      -0.54695418      -0.28519314       0.39650330
O        5.83393000       2.93996000       1.85968000       0.66938285      -0.08782834       0.48001935
O        0.07629000       2.98863000       6.58901000      -0.19884657       0.32914340      -0.83612004
O        2.89428000       3.09108000       6.22797000      -0.13432217      -0.65001957      -0.25788527
O        3.05175000       2.93000000       2.38179000      -0.50894540      -0.57234201       0.57403907
O        3.02748000       5.76171000       6.09886000      -0.62956140       0.42727387       1.60809405
O        2.92817000       0.15140000       2.35163000       0.23193219      -0.47265259       0.06157353
O        1.57384000       4.33052000       4.06673000      -0.39518414       0.68344867       1.20288501
O        4.14101000       1.37742000       4.45220000       1.99565972       2.04121135      -0.34174111
O        4.08837000       4.49811000       4.23476000       2.12597771      -1.99162110      -0.01306635
O        1.66569000       1.45218000       4.18292000      -1.17003958       0.56216486       0.52535230
O        4.53808000       1.52973000       0.00885000       1.01061680      -0.28457356      -0.05405707
O        1.36707000       4.41695000       0.10169000       0.21500399      -1.17049148      -0.50119553
O        1.46612000       1.37522000       0.13918000      -2.10439904       0.25410270      -0.27669146
O        4.69129000       4.48998000       8.44683000      -2.84799234      -2.00439518       0.31925733
Zn       4.45187000       1.62842000       2.24781000      -0.42992557      -1.60501496      -0.74313650
Zn       1.40120000       4.54450000       6.19390000       0.81505778      -0.84174086       0.07803990
Zn       1.42118000       1.56386000       2.09512000       0.86948911      -0.46266609       0.25596145
Zn       4.55210000       4.44408000       6.29405000      -0.51826473      -0.09850928      -0.10068907
Zn       0.07319000       1.51013000       5.24358000      -0.55972622      -0.17399999       1.06548447
Zn       5.73953000       4.40946000       3.04273000       0.00277664      -0.00163989       1.12492942
Zn       2.95622000       4.35644000       1.15581000       0.48532055       1.16195373       0.27152361
Zn       2.87878000       1.31898000       7.44523000       1.06701473       0.53986255      -0.78661816
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.85629779 magmom=7.9999537 free_energy=-156.86397968 stress="-0.0211731255216179 0.002619315027768005 0.01809613579651605 0.002619315027768005 -0.013081208087741934 -0.005670591994697517 0.01809613579651605 -0.005670591994697517 -0.07170667992436106" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08961000       5.90099000       0.15318000      -0.03462620      -2.85741142      -7.03356685
Cr       5.86147000       2.88606000       8.45518000       0.07495789       0.49323331       0.94941556
Cr       2.89827000       2.93892000       4.28407000      -0.41894874       0.30605298       2.06333033
Cr       2.94430000       0.02033000       4.22710000      -0.35028835      -0.94176149       3.85182891
O        5.75658000       0.25584000       1.75687000      -0.29955272      -1.09804901       7.02079238
O        0.07070000       0.07548000       6.72694000      -0.58938332      -0.45540838      -0.37773677
O        5.87888000       2.98505000       1.99116000      -0.05011772      -0.25237286      -0.45104603
O        0.16990000       3.04758000       6.58790000      -0.88712328      -1.00044247       0.07763544
O        3.04997000       2.93489000       6.19462000      -0.91825731       0.31079622      -0.20849627
O        2.98031000       2.88165000       2.50147000      -0.25523305       0.04901920      -1.93367265
O        2.91445000       5.73116000       6.32206000      -0.07076400      -0.43042637      -1.58951024
O        3.03456000       0.07195000       2.51527000      -0.02083852      -0.21510358      -3.61413638
O        1.42406000       4.26418000       4.25140000       1.19346370       1.02968201      -0.73501229
O        4.25401000       1.51544000       4.52007000      -1.08114815      -0.64465080      -2.01936885
O        4.21630000       4.40040000       4.16935000      -0.17303148       0.64556159       0.85505216
O        1.62261000       1.45557000       4.14898000       0.01921995      -0.36914875       0.31455464
O        4.47475000       1.58389000       0.16776000       0.83256183      -0.24877580      -1.11358937
O        1.32748000       4.42205000       0.18589000      -0.32439687      -0.02350293       0.05972101
O        1.40380000       1.33871000       0.21691000       0.19922197       1.27165134      -1.43214281
O        4.59704000       4.25416000       0.03003000       0.16101617       1.64449678      -0.61655190
Zn       4.44189000       1.59820000       2.29058000      -0.28430999       0.20501256      -0.13754539
Zn       1.38249000       4.43523000       6.18439000       0.96474828       1.03698787       1.35102987
Zn       1.42593000       1.61380000       2.11124000       0.80756960       0.21362499       0.99951481
Zn       4.46284000       4.34908000       6.14231000       0.44008233       0.70331066       1.90418226
Zn       0.07420000       1.48269000       5.19393000       0.44523797      -0.08140476       2.24678513
Zn       5.74209000       4.59556000       3.06037000       0.77967519      -0.45852369      -0.50813866
Zn       3.09168000       4.27625000       1.15587000      -0.79299994       0.78354225       0.05094084
Zn       2.85108000       1.38280000       7.40414000       0.63326473       0.38401053       0.02573108
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.9993797 magmom=8.0001072 free_energy=-157.01434517 stress="-0.030606711153677073 -0.0005392758006720754 0.00752413009495838 -0.0005392758006720754 -0.04250819211554432 0.022991129593194975 0.00752413009495838 0.022991129593194975 -0.06590040032994594" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11751000       0.07447000       8.48636000      -1.62405167      -2.79211423       3.19133873
Cr       5.82487000       2.86727000       0.02076000       0.49943102       2.51262587       0.45879740
Cr       2.96305000       3.00078000       4.29557000      -1.78975581      -2.08316786      -1.59997528
Cr       2.89467000       5.85692000       4.30175000       0.30904504       0.71957647      -1.78257083
O        5.71394000       0.12295000       2.01126000       0.93697575       4.26479851      -3.68655450
O        5.76548000       0.02777000       6.82274000      -0.25755441      -0.12911002      -4.15002246
O        0.02655000       2.97119000       1.98933000      -0.71903880      -0.04253713      -0.05415337
O        0.07508000       2.92819000       6.60390000      -0.02581388       0.71142822      -0.49396817
O        2.99307000       2.83523000       6.08769000      -0.28205127       0.97531197       1.37808748
O        2.88365000       2.85818000       2.38443000       1.03318883       0.37307016       0.08440235
O        2.80394000       5.68475000       6.23719000       0.70085326       0.72417588       0.63238976
O        3.05705000       5.83212000       2.31140000      -0.77809530       0.99332043       0.65422165
O        1.54515000       4.41284000       4.29614000      -0.05078530      -0.26112054      -0.81733399
O        4.19579000       1.50048000       4.25021000       1.10882721      -0.51555002       1.15150228
O        4.27915000       4.38628000       4.23085000       0.18805751       0.57033808      -0.41604758
O        1.62755000       1.39836000       4.21220000      -0.12391731       0.44078664      -0.03010400
O        4.58607000       1.55276000       0.10376000      -0.98411804      -0.81414437      -0.46153786
O        1.16783000       4.47797000       0.22811000       1.36580631      -0.29510629      -0.54614428
O        1.29512000       1.50356000       0.03149000       1.68218338      -0.10712949       0.41203760
O        4.61158000       4.27414000       8.46700000      -0.71396493       1.20889229      -0.81889648
Zn       4.41527000       1.57079000       2.31228000       0.16678843      -0.40043114      -1.04719387
Zn       1.41010000       4.36036000       6.24881000      -0.62311360      -0.39982461       1.36287228
Zn       1.46670000       1.65934000       2.17205000      -0.77485497      -1.75809853      -0.11204408
Zn       4.39454000       4.28575000       6.09779000       1.08476599       0.45159847       3.29828037
Zn       0.07611000       1.45680000       5.26075000      -0.91804158       0.05065351       0.79544864
Zn       5.78821000       4.73979000       3.06569000       1.04672401      -4.71782931       2.52811019
Zn       3.17965000       4.24963000       1.16837000      -0.95054009       1.32129110      -0.32206761
Zn       2.87067000       1.45721000       7.35444000       0.49305023      -1.00170404       0.39112565
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.32291601 magmom=7.9995638 free_energy=-158.33895524 stress="-0.023850634058634246 0.003050685147034197 0.002791563996088489 0.003050685147034197 -0.026727412848290142 0.014565860141154295 0.002791563996088489 0.014565860141154295 -0.026615796046697626" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06716000       0.01844000       8.39072000      -1.46375522       1.74128252      -0.90090661
Cr       5.80581000       2.98150000       0.11625000       0.81503881      -0.66279339      -2.03549543
Cr       2.95885000       2.96282000       4.24163000      -0.15874183      -1.06385317      -0.34118347
Cr       2.87401000       5.83649000       4.27885000       1.67677234       1.29524645      -0.95642618
O        0.02319000       0.43740000       1.86526000       0.02586094      -2.59601463       0.21869972
O        5.60235000       5.82939000       6.42466000       1.68570387      -0.99479230       1.54010631
O        5.80350000       2.98738000       1.91523000      -0.09372126       1.04218185       1.11539353
O        5.81605000       2.92361000       6.57819000       0.40435295       0.88241560      -0.00402869
O        2.82777000       2.96073000       6.13944000       0.64026123       0.55597790       0.34957489
O        2.95051000       2.87426000       2.30643000      -0.17758817      -0.60025355      -0.15244643
O        2.83479000       5.77246000       6.13685000      -0.09905475      -0.24820903       0.65074365
O        2.89520000       5.86470000       2.30111000       0.35979195       0.79784760       0.25144047
O        1.66372000       4.51381000       4.14697000      -1.36882701      -1.58061982       0.30333954
O        4.22280000       1.34861000       4.22089000       0.33652149       0.61936797       0.90830850
O        4.26556000       4.46042000       4.21221000       0.43881162      -0.49343690      -0.23780467
O        1.70036000       1.38018000       4.28410000      -1.69873678       1.26015388      -0.27403034
O        4.56807000       1.39690000       8.41728000       0.17235660       0.67332598       0.51873685
O        1.18240000       4.54857000       0.13331000       1.59067001      -0.93015243      -0.19162980
O        1.35928000       1.64874000       8.38298000      -1.35073039      -0.41946109       0.81738757
O        4.61139000       4.46328000       8.27930000      -0.90376775      -0.51929906       1.55756115
Zn       4.38561000       1.52996000       2.27169000      -0.34260955      -0.54293671      -1.01038867
Zn       1.41253000       4.27785000       6.38934000      -0.63704541       0.74287335       0.08597216
Zn       1.47992000       1.61847000       2.22760000       0.30275519      -0.57313173      -0.53130939
Zn       4.37947000       4.24751000       6.21782000      -0.05762637       0.69318737       0.49886988
Zn       0.03190000       1.43310000       5.38113000      -0.00857583       0.21818965      -0.70962969
Zn       0.00772000       4.70967000       3.12876000      -0.13008191      -0.04463978      -0.70072236
Zn       3.20967000       4.30364000       1.17016000      -0.55596587       1.58112128      -0.73375282
Zn       2.93225000       1.48003000       7.32439000       0.59793111      -0.83357782      -0.03637968
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.11828161 magmom=8.0006761 free_energy=-158.13552194 stress="-0.03423793360098443 -0.00222752959546868 -0.002657997048960559 -0.00222752959546868 -0.01994393886115056 0.009158465040310742 -0.002657997048960559 0.009158465040310742 -0.028767262130554742" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84689000       0.04917000       8.28270000       1.53791079       0.45056678       0.40258592
Cr       5.84244000       3.04996000       0.10921000       0.70587045      -0.72929872      -0.77902306
Cr       2.94043000       2.88560000       4.18660000       0.30295236       1.49532038       1.21904702
Cr       2.93032000       5.87333000       4.21037000      -0.12660313      -1.11877168       1.71745678
O        0.13880000       0.30688000       1.69692000      -1.37132768      -0.93528995       1.99471387
O        5.79288000       5.60961000       6.32074000       0.41972728       1.09541925       0.91179166
O        5.68603000       3.15748000       1.91900000       0.20242795      -1.11215997      -0.10620982
O        5.77931000       3.02427000       6.58187000       0.20363889      -1.33713784       0.16918373
O        2.82856000       3.10642000       6.12122000       0.79926744      -1.46787348       0.13239012
O        2.99010000       2.83416000       2.30583000      -0.54250207       0.50147642      -0.92344207
O        2.84760000       5.83352000       6.06709000      -0.23917139      -0.40710839       0.67033656
O        2.82992000       0.11116000       2.39838000       1.11725097      -0.85030660      -1.63496076
O        1.63852000       4.31428000       4.10573000       0.84253792       0.53108127       0.70720391
O        4.24038000       1.39075000       4.39042000      -0.22257546       0.82632690      -1.09519683
O        4.21874000       4.44997000       4.11241000       0.23847449       0.13248338       0.21039924
O        1.61498000       1.52995000       4.30833000      -0.58271763      -0.95814877      -0.30990062
O        4.59681000       1.42859000       8.34698000      -1.07391240       1.14110361       0.62906047
O        1.35307000       4.46889000       8.48089000      -0.31867238       0.14639300       0.81986513
O        1.20495000       1.65650000       8.38874000       1.03654030      -0.18226915      -0.41672217
O        4.50904000       4.56916000       8.39092000       0.93967382      -0.86541372      -0.40402318
Zn       4.36166000       1.46001000       2.17602000       1.40735456      -0.35440530      -0.54758323
Zn       1.37560000       4.24842000       6.52124000       0.88476073       1.30753227      -1.19972634
Zn       1.49332000       1.55514000       2.24169000      -1.13308170       0.54007275      -0.97889859
Zn       4.36383000       4.24914000       6.36304000      -1.21294266       1.30488793      -0.90472972
Zn       5.86693000       1.42470000       5.47633000       0.37923126       0.17550192      -0.22961801
Zn       0.09058000       4.65656000       3.15391000      -1.02336595       0.29236565      -0.87794882
Zn       3.19920000       4.42948000       1.14414000      -2.21418438       0.21381775       1.16658021
Zn       3.00529000       1.45883000       7.29813000      -0.95656236       0.16383430      -0.34263140
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.94949968 magmom=8.0000904 free_energy=-157.9588379 stress="-0.016770708566814212 -0.00035728318748913805 -0.0004961401943333113 -0.00035728318748913805 -0.03647930240101529 0.0034745579905044142 -0.0004961401943333113 0.0034745579905044142 -0.03942995447559086" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82328000       0.12058000       8.24220000       1.08813027      -0.06680489       3.38476235
Cr       0.04706000       3.07282000       0.05665000      -0.67742910      -0.58661997       0.18970012
Cr       2.92432000       2.88222000       4.20145000       0.22321479       0.67239796      -0.96250963
Cr       2.98345000       5.85098000       4.23944000      -0.59150292       0.04994019      -0.77562419
O        5.82692000       5.87508000       1.81390000       0.50003767       2.65912987      -0.67870553
O        0.13046000       5.67214000       6.47465000      -1.73144729       0.87956448      -1.28752022
O        5.66128000       3.10577000       1.82295000       0.66049040      -1.35052247       1.04638113
O        5.78063000       2.92128000       6.65142000      -0.03088062       1.46535569      -0.45070573
O        2.96637000       2.95393000       6.09601000      -0.84020493       0.73018910       0.50404457
O        2.93499000       2.87446000       2.20451000      -0.14603151      -0.34672186       0.66708225
O        2.84820000       5.81742000       6.04803000       0.36332437      -0.32471953       1.51281251
O        2.95812000       0.11431000       2.30464000      -0.87891240       0.45146347       0.76257426
O        1.74540000       4.28581000       4.20196000      -1.69771896       1.24731684      -0.19447056
O        4.19369000       1.52842000       4.32798000       0.69742047      -0.91956712      -0.42095819
O        4.16659000       4.43889000       4.05917000       1.47607539       0.07806911       0.74664293
O        1.49426000       1.56243000       4.25471000       0.41215736      -1.15103106      -0.26856276
O        4.55496000       1.61361000       8.42054000      -0.48656610      -0.95704319       0.17987773
O        1.40130000       4.39331000       0.02846000       0.07873648       0.75682747       0.20598862
O        1.16292000       1.55706000       8.35359000       1.70685970      -0.70520915       0.41090326
O        4.62532000       4.56032000       8.46073000      -0.75322641      -0.06048360      -0.69109948
Zn       4.40660000       1.37898000       2.06064000       0.46532997       1.02009442      -0.18356164
Zn       1.39255000       4.27002000       6.57086000       2.04465976      -0.78155505      -1.68932157
Zn       1.45964000       1.52238000       2.20525000      -0.93393019      -0.24905100      -0.70375532
Zn       4.30078000       4.31343000       6.45117000       0.16806239       0.36316353      -0.48844228
Zn       5.84126000       1.42910000       5.54653000       0.14562122      -0.03749156      -1.58657955
Zn       0.12150000       4.61625000       3.13487000      -0.21716848      -1.32861529       0.63995131
Zn       3.08473000       4.55793000       1.17344000      -0.43602651      -1.28435758      -0.33750613
Zn       3.02566000       1.44418000       7.25101000      -0.60907483      -0.22371882       0.46860175
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.17163087 magmom=8.0000153 free_energy=-158.17721036 stress="-0.014406295061573777 -0.0023538239736121858 -0.01005270801040514 -0.0023538239736121858 -0.03542128482792551 -0.0024097528074477816 -0.01005270801040514 -0.0024097528074477816 -0.03585173242093535" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85858000       0.18836000       8.39869000       0.74756622      -2.20522880       0.14478647
Cr       0.12139000       3.05968000       0.02831000      -0.67043039       0.05105270      -0.61983460
Cr       2.91212000       2.90581000       4.16922000       0.27578326      -0.07200090      -0.69459053
Cr       3.00309000       5.83586000       4.25397000      -0.49677532       1.76466333      -0.11847968
O        5.75891000       0.05569000       1.84389000       1.84817290      -1.42439021       0.02368272
O        0.02403000       5.89267000       6.57148000       0.03928534      -1.72270766       0.63086827
O        5.82737000       2.77697000       1.79810000       0.25278812       1.56413813       1.62048928
O        5.78822000       3.04199000       6.66787000       0.25468529      -0.09466051      -0.91205033
O        2.92611000       2.91945000       6.10219000      -0.26872593       0.54672292      -0.41319974
O        2.84739000       2.88377000       2.25144000       0.34134534       0.45721110       0.49060880
O        2.93625000       5.72751000       6.23392000      -0.60867882       0.45588333      -0.99745197
O        2.94534000       0.17476000       2.36105000      -0.48052352      -0.34198694      -0.04700778
O        1.64233000       4.53432000       4.28616000       0.07287862      -1.32201909      -0.03885356
O        4.23464000       1.47868000       4.16285000       0.18199141      -0.26920385       0.88834383
O        4.28962000       4.41064000       4.16385000      -0.09582338      -0.37708203       0.25297640
O        1.50511000       1.43138000       4.16220000       0.65399521       0.34903982       0.97917365
O        4.49324000       1.59574000       0.00736000       0.65172549      -0.19843464      -1.38121739
O        1.36785000       4.43120000       0.14054000      -0.23955059       0.48874966      -1.06924193
O        1.37552000       1.40076000       8.39042000      -0.33298883       1.06252119       0.50979181
O        4.70745000       4.51353000       8.39174000      -1.42993718       0.34643209       1.84163992
Zn       4.46866000       1.34897000       1.93645000      -2.72426088       1.82895461       1.83496816
Zn       1.52145000       4.26430000       6.52125000      -0.67124689       0.80311808      -0.62947382
Zn       1.36910000       1.47308000       2.12273000       0.86081060      -0.29459524       0.32823592
Zn       4.23973000       4.41367000       6.50959000       1.58486244      -0.92702763      -0.78364582
Zn       5.82381000       1.45167000       5.52825000       0.15281098       1.37952179      -2.17060155
Zn       0.13468000       4.51512000       3.13269000      -0.96413490      -0.42710596      -0.40053151
Zn       2.92084000       4.62342000       1.20755000       1.13333584      -1.46032255      -0.14549181
Zn       3.00803000       1.41525000       7.22381000      -0.06896043       0.03875724       0.87610678
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.63829704 magmom=8.0001117 free_energy=-157.65253473 stress="-0.014103002257464973 -0.0030743824407701657 -0.006669437701983474 -0.0030743824407701657 -0.03023485866109575 -0.015778137061678937 -0.006669437701983474 -0.015778137061678937 -0.05229343236088744" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04057000       0.15663000       0.07758000      -0.53249456      -2.75256818      -2.28683432
Cr       0.13354000       3.02080000       8.48457000      -1.60192760       0.06142626       0.43464651
Cr       2.92192000       2.91998000       4.10842000       0.60890734       0.43169849       3.32325332
Cr       2.99603000       5.88818000       4.26449000      -0.25735633      -0.42475163       0.69362214
O        0.11472000       5.89290000       1.86713000      -1.38827253      -0.48891001       1.41068863
O        5.77487000       5.85537000       6.79727000       0.74566721       0.49549485      -1.91066455
O        0.10839000       2.81072000       1.97772000      -1.26294471       0.36507341      -0.30910626
O        5.87384000       3.19385000       6.55802000      -0.13627918      -1.04038883      -0.39802630
O        2.87477000       2.96546000       5.99772000       1.29089906      -1.18445453       1.31626484
O        2.82461000       2.98192000       2.41549000       0.44044452      -0.08531272      -3.10966984
O        2.90884000       5.76244000       6.23131000      -0.01267467       0.28598186      -1.10478148
O        2.84061000       0.19476000       2.42256000       1.09822585      -0.59758202      -1.17885271
O        1.57504000       4.58552000       4.35201000       0.58231096      -1.24048380      -0.78288335
O        4.27912000       1.39737000       4.15744000       0.56776892       0.74249048       0.15179789
O        4.32791000       4.34761000       4.31206000      -0.83094514       0.46950917      -0.77769251
O        1.69103000       1.38596000       4.26359000      -0.95236970       0.95853425       0.61075110
O        4.60592000       1.46434000       8.36134000       0.02525547       1.17669018       1.14615119
O        1.26552000       4.55632000       0.04678000       1.58499385      -0.12952072      -0.36228922
O        1.52053000       1.43861000       0.02353000      -0.94715630       0.86016469      -0.29965184
O        4.58170000       4.46752000       0.15913000      -0.64971764       0.07503625      -0.13516127
Zn       4.41362000       1.40651000       1.89062000      -0.73028867       0.73419401       1.18976095
Zn       1.62352000       4.30178000       6.42715000      -2.28025426       0.95347948       0.30267075
Zn       1.33824000       1.39633000       2.05508000       2.11880284       0.95088394       1.35280625
Zn       4.26281000       4.47380000       6.53468000       1.82995846      -1.07398818       0.22581614
Zn       5.81505000       1.53777000       5.39919000       0.39467520      -0.09461117       0.21315003
Zn       0.10399000       4.36615000       3.11915000      -0.65653717      -0.02056856       0.44663137
Zn       2.79481000       4.60892000       1.23169000       0.94989768      -0.76503798      -0.59182553
Zn       2.97896000       1.38765000       7.23673000       0.00141109       1.33752099       0.42942808
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.90827489 magmom=8.0000814 free_energy=-157.91815996 stress="-0.00978381181356457 -0.004262662000766102 -0.009617387334179231 -0.004262662000766102 -0.03197625166594867 -0.014365619321362651 -0.009617387334179231 -0.014365619321362651 -0.029578791491999785" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09084000       5.90596000       0.10527000      -1.58899106       0.49793254       0.06144264
Cr       0.04850000       3.00398000       8.46912000      -0.53730184       0.71713711      -0.03168054
Cr       2.97405000       2.95290000       4.17007000      -0.03629290      -0.29151905      -0.09812099
Cr       2.96631000       0.01198000       4.29266000       0.35205033      -0.05004298      -2.32493790
O        0.11625000       5.75277000       2.02294000      -0.14011182       1.82634625      -1.09041203
O        5.79291000       0.00138000       6.76897000       0.03410000      -0.17571162      -1.44964555
O        0.02279000       2.87417000       1.91177000       0.23216681      -1.79556693      -0.12962196
O        0.06125000       3.11150000       6.51253000      -0.08115565       0.18499434       0.78408651
O        3.05789000       2.85251000       6.07237000       0.33652584       2.17906336       1.01612562
O        2.89417000       3.03455000       2.31521000       0.01735791      -1.82325771       0.69199985
O        2.85447000       5.88068000       6.06788000       0.72706267      -0.95523961       2.35817323
O        2.94830000       0.14588000       2.29680000       0.06377209       0.57373435       1.24812394
O        1.68129000       4.39122000       4.27385000      -0.92926103       0.32998695      -0.14393172
O        4.30529000       1.45427000       4.19860000      -0.10714174      -0.05661804      -0.87329156
O        4.18900000       4.36346000       4.31491000       1.21429873       0.84174966      -0.37918159
O        1.76304000       1.52268000       4.45563000      -1.02249128      -0.32498536      -1.37514064
O        4.73929000       1.55114000       8.41643000      -1.81950976      -1.20626778       0.60126471
O        1.33491000       4.52797000       8.37772000       0.54225170      -0.45286722       0.42220698
O        1.39516000       1.62013000       0.06437000       0.60385965      -1.01949681      -0.77883057
O        4.47489000       4.39627000       0.37998000       1.71164510       0.34339223      -2.68114642
Zn       4.30624000       1.50350000       1.91585000       0.47142508       0.51391829       0.53799899
Zn       1.61341000       4.38559000       6.34070000      -1.01796493      -0.46375311       0.01183602
Zn       1.41451000       1.35237000       2.06676000       0.10333919       1.06227573       0.91649503
Zn       4.38220000       4.47247000       6.55688000       0.18878079      -0.37063985      -0.11517353
Zn       5.83274000       1.62133000       5.27975000       0.42526373      -0.63062030       0.89133008
Zn       0.03102000       4.23650000       3.14956000      -0.26112893       0.62629379       1.29324354
Zn       2.72139000       4.55097000       1.23009000       0.30832250      -0.46558661      -0.72089656
Zn       2.95487000       1.42235000       7.27024000       0.20912880       0.38534837       1.35768442
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96280348 magmom=7.9998102 free_energy=-157.98035095 stress="-0.03705262540927473 -0.001037763002165011 -0.0019311917112203566 -0.001037763002165011 -0.02588356213142915 -0.009263734277054307 -0.0019311917112203566 -0.009263734277054307 -0.02446133895676928" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06032000       5.77528000       0.09628000       0.72713864       3.95804900      -1.29587938
Cr       5.81525000       3.00740000       8.46271000       2.13908434      -2.56322179      -0.10113350
Cr       3.03060000       2.96956000       4.24909000      -0.36105278       0.24503978       1.12245393
Cr       2.95410000       0.04347000       4.23431000       0.15375160      -0.43574611       1.22323242
O        0.03449000       5.89360000       1.95455000       0.31028419      -0.88970113       0.38433176
O        5.87107000       0.01851000       6.54903000       0.01500624      -0.68866336       0.24460265
O        5.87714000       2.64159000       1.80871000       0.55511805       2.06701717       2.00406507
O        0.09770000       3.03666000       6.63004000       0.19148068       0.17710619      -1.28194686
O        3.27107000       3.08889000       6.24686000      -1.62158252      -0.94555855      -1.12804477
O        2.93503000       2.84381000       2.36043000      -1.39217742       1.96777673      -0.53437491
O        2.96972000       5.82198000       6.19243000       0.07448657       0.15274621      -0.23402292
O        3.05072000       0.13228000       2.35611000      -1.16710676      -1.12916597      -1.31417505
O        1.68618000       4.27382000       4.13564000      -0.65844514       1.26549622       0.68293534
O        4.25301000       1.51476000       4.12666000       0.98246966       0.14294941       0.79954605
O        4.21639000       4.49787000       4.21965000       1.00301100      -0.53260937      -0.01023155
O        1.69339000       1.59513000       4.38291000      -0.02962726      -0.82924571      -0.69294518
O        4.60891000       1.51701000       0.04236000      -0.95803349      -1.10258055      -1.12288018
O        1.44290000       4.39456000       8.32320000      -1.00322558       0.34469073       0.70840920
O        1.30086000       1.59615000       8.44385000       0.44947838      -1.20523023       0.41767733
O        4.66601000       4.40284000       0.11239000      -1.85496471       0.04681832       0.74027240
Zn       4.23796000       1.60420000       1.96782000       1.97354173      -1.47744850      -0.22875301
Zn       1.54511000       4.44911000       6.26682000      -0.21692086       0.04279678       0.19316006
Zn       1.49488000       1.36543000       2.12546000      -0.43927103       0.36232171      -0.13424631
Zn       4.50588000       4.45661000       6.56697000      -0.06618954       1.47391697      -1.33693922
Zn       5.86872000       1.66620000       5.22219000      -0.42910477      -1.00873691       1.07004647
Zn       5.82610000       4.16372000       3.23505000       0.25427842       0.62145929      -1.11966435
Zn       2.68772000       4.47153000       1.20306000       1.23754178      -0.25525246       0.85373077
Zn       2.93890000       1.48282000       7.35654000       0.13103057       0.19497612       0.09077373
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.19323971 magmom=8.0003008 free_energy=-158.20899099 stress="-0.0242276016551895 0.003340016587764205 -0.0009372491712244563 0.003340016587764205 -0.019219127910270407 -0.008878695660218188 -0.0009372491712244563 -0.008878695660218188 -0.03516074156160849" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04610000       5.83313000       0.03712000      -0.77243275      -0.44286087      -0.62723560
Cr       5.82058000       2.87225000       8.46281000       0.87827800      -0.01223440       0.81881205
Cr       3.05831000       2.99662000       4.36350000      -1.42396320       0.36458199      -1.95806849
Cr       2.96792000       0.05101000       4.23644000      -0.05484794      -0.80350676       0.53110695
O        0.01662000       5.89883000       1.79032000      -0.01683799       0.16474291       1.51360005
O        0.09322000       5.85165000       6.45038000      -0.16795612       0.98480758       0.27894687
O        0.06710000       2.81802000       2.01512000      -0.59348278      -1.59189853      -1.71550380
O        0.13391000       2.99301000       6.59477000      -0.27510113       0.13835870      -1.26170863
O        3.13558000       3.16482000       6.17022000      -0.31781271      -0.76996124       0.93069021
O        2.78728000       2.95058000       2.37685000       1.16199562      -1.19593723       0.24586255
O        3.09089000       5.82403000       6.18192000      -0.76414179       0.69330700      -0.59452214
O        2.94110000       5.85861000       2.32784000       0.37578392       2.01447358       0.00807425
O        1.62657000       4.43437000       4.15470000       0.48373458      -0.13891092       0.90847507
O        4.28544000       1.53475000       4.18555000       0.08444118       0.26989116      -0.23212399
O        4.25876000       4.55922000       4.15600000      -0.39262274      -0.59015739       1.18688824
O        1.70734000       1.50005000       4.20267000      -0.34319760       0.09763222       1.18013013
O        4.44613000       1.31807000       8.45911000       1.45582553       0.92613203       0.98099606
O        1.29487000       4.36237000       8.42364000       0.37393236      -0.01905998      -0.02269109
O        1.23858000       1.32548000       8.40827000       0.78681040       1.16543449       0.21724747
O        4.64241000       4.44834000       8.46056000      -0.99808287      -0.65179847       1.04813833
Zn       4.26472000       1.63615000       2.01033000       0.65735739      -0.84001011      -0.11363671
Zn       1.47549000       4.50944000       6.20515000       0.76428721      -0.10664454       0.67363932
Zn       1.53967000       1.39782000       2.17016000      -1.09360381       0.03822045      -0.52000670
Zn       4.60962000       4.50711000       6.50553000      -1.36015870      -0.04064388      -1.34750456
Zn       0.00628000       1.64612000       5.23712000       0.50024177      -1.19816323       0.70027534
Zn       5.77457000       4.12891000       3.25005000       1.32957205       1.62623414      -0.38075977
Zn       2.71519000       4.38462000       1.21589000       0.41398299       0.30795686      -1.21724218
Zn       2.92120000       1.54377000       7.42962000      -0.69200086      -0.38998557      -1.23187924
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.74134064 magmom=7.9999857 free_energy=-157.75651516 stress="-0.02863652446575508 -0.00020587305776269634 0.005084900100422187 -0.00020587305776269634 -0.03102185078395572 -0.0014006918343868022 0.005084900100422187 -0.0014006918343868022 -0.04027503362131197" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87191000       5.87860000       8.46171000      -0.50508425      -3.07586733       0.64237473
Cr       0.01176000       2.72293000       8.48302000      -0.86752238       3.75668657      -1.83758057
Cr       3.00144000       3.04623000       4.37758000      -1.28894373      -2.29436211      -0.81272440
Cr       2.98745000       0.03137000       4.27227000       0.02121233       2.11198873      -1.82422503
O        0.00107000       5.87086000       1.77716000      -0.10411059       0.10016538       1.71110929
O        0.16103000       0.04988000       6.48333000      -0.64089431      -0.40646907       0.77506957
O        0.04445000       2.78091000       1.86981000      -0.03354498      -0.11351952       1.57710724
O        0.09285000       2.98331000       6.49668000      -0.72292870       0.92153715       0.74286773
O        2.79971000       2.98857000       6.18114000       0.45125638       1.25169092       0.02435755
O        2.84140000       2.91825000       2.47564000       0.40268282       0.14868873      -0.46052325
O        3.08389000       0.08135000       6.03317000       0.29477879      -0.59166310       2.39300398
O        2.88945000       0.08052000       2.32163000       1.14471328      -0.60652487      -0.10195297
O        1.66136000       4.61313000       4.30641000      -1.26739301      -1.67493505      -1.77404623
O        4.29437000       1.55895000       4.22822000       0.30484129       0.01529615      -0.37001849
O        4.18764000       4.43958000       4.28562000       2.11314330       0.10412479      -0.12042398
O        1.72558000       1.43517000       4.24099000      -0.81308000       1.08666462       0.36717610
O        4.57581000       1.31769000       8.48162000      -0.96442096       0.59971176      -0.48529408
O        1.08809000       4.32744000       0.04023000       1.86119944       0.19065096      -0.28276614
O        1.32926000       1.31669000       8.45138000       0.45368220       0.43103541       0.81074592
O        4.44108000       4.29398000       0.04399000       0.29153470       0.05826177      -0.97960398
Zn       4.33635000       1.61584000       2.05685000      -0.08279407      -1.14556958       0.57395092
Zn       1.44352000       4.56905000       6.17932000       0.53688525      -0.94573552       2.08224109
Zn       1.52431000       1.43503000       2.19043000      -1.27415704      -0.30867261      -0.44265350
Zn       4.65367000       4.58040000       6.36807000      -1.36899477      -0.83398395       0.65701838
Zn       0.04867000       1.54442000       5.29557000       0.08924361      -0.18324360      -0.53941719
Zn       5.79357000       4.18222000       3.22760000       0.85385302       1.07871169      -1.07492890
Zn       2.77981000       4.31288000       1.18549000       0.27161478       1.15286736      -0.69606045
Zn       2.87729000       1.58675000       7.43480000       0.84322763      -0.82753567      -0.55480336
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.59881077 magmom=7.9995961 free_energy=-157.61476749 stress="-0.016554669395160856 0.006892113208146996 0.00823775733502452 0.006892113208146996 -0.016010528718857213 0.005219772034761176 0.00823775733502452 0.005219772034761176 -0.05476702271824837" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76771000       5.75955000       8.47293000      -0.31324149       0.19073925       4.04987153
Cr       0.06335000       2.75422000       8.40109000      -1.76726167       1.74917945       0.15763052
Cr       2.87078000       2.98170000       4.33550000       1.31550251       0.78483395       0.81654450
Cr       2.99850000       0.11100000       4.23795000       0.24523209      -1.16788259       0.80079983
O        5.82491000       5.87385000       2.00265000      -0.08983879       0.38549378      -0.89677138
O        0.10315000       0.11447000       6.70579000       0.55726939      -0.97002350      -2.19172684
O        0.00257000       2.68404000       1.82993000      -0.02396637       1.81556907       1.42124829
O        5.78759000       3.10186000       6.60442000       0.73709098      -1.14250939      -1.13874328
O        2.55415000       3.03388000       6.17004000       1.27295187       0.42070273      -0.26513472
O        3.00000000       2.87424000       2.51533000      -0.72751875       0.82020888      -1.57992384
O        3.08311000       0.13614000       6.17381000      -0.22562854      -1.62829559      -0.25513701
O        3.04177000       0.17021000       2.35710000      -0.75627031      -1.12418411      -0.92907819
O        1.57540000       4.53203000       4.17522000       1.01864534       0.03480771       0.78299497
O        4.29299000       1.59368000       4.23035000       0.44745200      -0.52037230       0.95684270
O        4.36952000       4.29653000       4.40370000      -1.32207229       0.79885118      -1.28168229
O        1.65685000       1.52614000       4.35915000      -0.09675457      -0.47286977      -1.58914011
O        4.59493000       1.46431000       8.43836000      -0.31055220      -0.92495552       0.15197149
O        1.10912000       4.28295000       0.08852000       1.63898954       0.37227015       0.26167650
O        1.45537000       1.50213000       0.15849000      -0.46408505      -1.16016140      -0.68136104
O        4.37581000       4.12606000       8.43562000       1.00581005       1.63830131      -0.39290913
Zn       4.42094000       1.52034000       2.13798000       0.07510813      -0.75616442      -0.09615230
Zn       1.44528000       4.59364000       6.25153000       0.30047017       0.31371204       0.45326939
Zn       1.44219000       1.45558000       2.19896000       0.46913486      -0.90293844       0.11430177
Zn       4.61831000       4.62482000       6.23809000      -1.49562214      -0.13632866       1.35448062
Zn       0.09560000       1.41877000       5.34378000      -1.56129790       1.43888386       0.24560899
Zn       5.86456000       4.32332000       3.14968000      -0.39356844      -0.38592483      -0.88484767
Zn       2.86682000       4.29492000       1.11386000      -0.18276093       0.50448778       0.45411937
Zn       2.87788000       1.59028000       7.39333000       0.64678250       0.02456939       0.16124734
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.5638338 magmom=8.0005234 free_energy=-157.57091726 stress="-0.02570724605844904 0.009197009192808215 0.0015935829651072637 0.009197009192808215 -0.036512772418804726 -0.0004587461584809564 0.0015935829651072637 -0.0004587461584809564 -0.030744416520947903" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67036000       5.64651000       0.18697000       2.03555409       2.98981001      -2.47128561
Cr       0.05094000       2.86186000       8.33294000      -0.12381346      -0.91052278       2.56671066
Cr       2.81835000       2.95893000       4.30460000       2.50782152       1.52157286      -1.93299793
Cr       3.01192000       0.14067000       4.22726000       0.26987388      -3.48588964       0.62008008
O        5.78200000       0.04327000       1.95778000       0.76163731      -0.12566814       0.28415599
O        0.11275000       5.87299000       6.74128000      -0.25109844       0.34917173      -0.04816843
O        5.83120000       2.92911000       2.00272000      -0.31513610      -1.80789888      -1.54832145
O        5.72933000       2.98743000       6.59420000       0.44610072      -0.07355057      -1.58664529
O        2.61865000       3.13289000       6.07127000       0.77670924      -1.40455125       1.84477255
O        2.99811000       2.95679000       2.37431000       0.05773038      -1.73255401       0.77193143
O        3.01144000       5.84080000       6.22191000      -0.48593011       1.36178484      -0.33754267
O        3.07053000       0.00405000       2.36516000      -0.68826410       0.60943369      -0.78378223
O        1.70079000       4.44264000       4.12848000      -1.24624840       1.44893446       0.49252202
O        4.28723000       1.51946000       4.40211000      -0.24952601       0.08317490      -0.45736966
O        4.31206000       4.33893000       4.27730000      -0.28651691       0.76691545      -0.31171569
O        1.61145000       1.48846000       4.22623000      -0.65267843      -0.32171431      -0.08042905
O        4.59005000       1.41953000       8.41037000      -0.39076582      -0.05977304       0.77940333
O        1.29468000       4.37027000       0.11700000      -0.73895566      -0.30857478      -0.59091194
O        1.33684000       1.54496000       0.20388000       0.55499679      -0.61007239      -1.27498288
O        4.55342000       4.30717000       8.30249000      -1.41209485      -0.27388060       1.18248591
Zn       4.50268000       1.39909000       2.21467000      -1.62399879       2.39150865      -0.11902436
Zn       1.46476000       4.63163000       6.35909000       0.25240269      -0.50479874       0.06802028
Zn       1.37474000       1.43721000       2.21398000       1.09433354       0.71798704      -0.52795611
Zn       4.50974000       4.65384000       6.17339000       0.25506959      -0.98600211       0.34312776
Zn       0.07197000       1.36677000       5.40183000      -0.36913902       0.74015177       0.45117878
Zn       0.04098000       4.44250000       3.02801000      -0.08898081      -0.71971453       1.93369716
Zn       2.95050000       4.31198000       1.07197000       0.13277103       0.53353101       0.45468469
Zn       2.92069000       1.58319000       7.34830000      -0.22185388      -0.18881066       0.27836268
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.85353147 magmom=7.9998581 free_energy=-157.86151909 stress="-0.027332767237693054 0.008271159438953162 0.004701025849596519 0.008271159438953162 -0.04098570524466363 0.00877243485988583 0.004701025849596519 0.00877243485988583 -0.021914041675672916" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70880000       5.71521000       0.23132000       1.47016508       2.17292340      -3.72901189
Cr       0.02399000       2.89211000       8.38706000      -0.65313941      -1.03169559      -0.16468955
Cr       2.89432000       3.02519000       4.18376000      -0.44229824      -1.30995787       1.79159351
Cr       3.01406000       0.01603000       4.23905000      -1.94563488       1.57516303      -1.20195568
O        0.02406000       0.10184000       1.99253000      -0.18453315      -0.07812271       0.24886734
O        0.02818000       5.78814000       6.68549000      -0.75201616       0.14071287       0.16489861
O        5.73725000       2.90407000       1.88516000       0.52524283       0.21103198       0.04986874
O        5.82616000       2.91204000       6.48673000       0.00438701       1.99057755       1.25229824
O        2.88152000       3.00505000       6.18642000       0.03427941       2.08818406      -1.30489712
O        2.94843000       2.76316000       2.37892000      -0.10853967       0.53123797      -1.37048219
O        2.87618000       5.89460000       6.14006000       0.68789606       0.21335835       0.41653729
O        2.95912000       5.86818000       2.31449000       0.20522172       0.82246340      -0.17075284
O        1.72784000       4.52111000       4.20159000      -1.57208524      -0.79276338      -0.10252430
O        4.18724000       1.43628000       4.46841000       0.31164737       0.46102724      -1.17095108
O        4.17132000       4.50826000       4.08018000       2.44962868      -1.28626287       0.65569880
O        1.54180000       1.36321000       4.12683000       0.11883885       0.80725474       1.47237064
O        4.58997000       1.33840000       0.02791000      -1.20290924       0.78680956       0.00740890
O        1.28745000       4.42552000       0.05140000       0.17731857      -0.72037691       0.35561831
O        1.24509000       1.53184000       8.45755000       0.72046838      -0.78505105       0.48880645
O        4.48033000       4.41281000       8.39422000       0.55153903      -0.76035939      -0.03590440
Zn       4.49726000       1.39815000       2.27636000      -1.63922862       0.83722951      -0.33156112
Zn       1.49458000       4.62955000       6.46142000       0.23220161      -2.14535993       0.06483436
Zn       1.37468000       1.45314000       2.19819000       1.32356002       0.80211249      -0.92227592
Zn       4.41528000       4.63236000       6.14808000       0.29448610      -1.51838301       0.66831375
Zn       0.02985000       1.35144000       5.47344000       0.48397633       0.02681765      -0.81571033
Zn       0.08147000       4.49869000       2.99750000       0.01824537      -2.01983958       1.53498020
Zn       3.02829000       4.34686000       1.06755000      -1.28900033      -0.18781695       1.06489648
Zn       2.95276000       1.56547000       7.32403000       0.18028253      -0.83091457       1.08372481
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.38465492 magmom=8.0012544 free_energy=-158.40273056 stress="-0.019054128348693977 -0.01211759740340358 -0.004383390506905093 -0.01211759740340358 -0.023413741564440635 0.009811196696997765 -0.004383390506905093 0.009811196696997765 -0.03362569987015504" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85182000       0.00513000       0.03567000      -1.09959564      -1.80577792       0.71988621
Cr       5.84949000       2.86773000       8.43308000      -0.89072344       0.56666571      -0.04071593
Cr       2.96605000       3.03282000       4.14608000      -1.25508192      -1.61022395       1.15414291
Cr       2.90737000       5.85863000       4.19223000      -0.67517370       1.52020063      -0.22304425
O        0.10181000       0.15190000       2.06986000      -0.88693079       0.03881792      -1.59876745
O        5.67555000       5.77428000       6.65659000       0.89761639       0.51556843      -0.52594661
O        5.76502000       2.84966000       1.73574000       0.43158511       0.58710322       2.35075908
O        0.04220000       3.14397000       6.65011000      -0.12017379      -1.16161834      -1.83566931
O        3.11258000       3.17414000       6.06510000      -1.54801791      -1.32656047       0.85204351
O        2.87593000       2.70482000       2.26744000       0.19538552       2.03311839      -0.52668462
O        2.85419000       0.10785000       6.06074000      -0.12895497      -1.51717971       0.63558471
O        2.87924000       0.07164000       2.29697000       0.21736242      -0.77428214      -0.04274472
O        1.54158000       4.43714000       4.28238000       1.22599706      -0.44868375       0.21681918
O        4.14661000       1.45613000       4.28960000       1.48192111       0.29312618       0.34587667
O        4.31276000       4.48248000       4.01865000      -0.90874112       0.01900440       0.64805153
O        1.55802000       1.38776000       4.29080000       0.09424654       0.74479482      -0.42191850
O        4.50550000       1.37230000       0.10865000      -0.10496602       0.32198680      -0.75937604
O        1.19775000       4.36932000       0.05627000       1.41746478       0.78578752       0.42610622
O        1.23588000       1.43408000       8.29814000       0.73071634       0.44094866       0.46194157
O        4.48813000       4.31791000       8.44581000       0.57676685       0.46831813      -0.01251315
Zn       4.41071000       1.44772000       2.32575000       0.65625225      -0.45437584      -1.11652558
Zn       1.53699000       4.51916000       6.55011000       0.05981629      -0.23603106      -0.78880955
Zn       1.43590000       1.50962000       2.13227000      -0.38962894      -0.27473249       0.03646353
Zn       4.34423000       4.53042000       6.16422000       1.19999963       0.16202193       0.90724905
Zn       0.01020000       1.35355000       5.51215000      -0.04293953       1.16694669      -0.77990544
Zn       0.12215000       4.45532000       3.04906000      -0.32896389      -0.75911206      -0.44632934
Zn       3.03796000       4.37621000       1.12925000      -0.94586152      -0.03149404       0.36015035
Zn       2.98834000       1.52304000       7.33967000       0.14062286       0.73566235       0.00387594
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.15162646 magmom=8.000005 free_energy=-158.16636503 stress="-0.013305376500473275 -0.00495814632224098 -0.005677431546503316 -0.00495814632224098 -0.03207486281028125 0.003935078628754386 -0.005677431546503316 0.003935078628754386 -0.03773887616073745" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05211000       0.11303000       8.38607000      -0.78262016      -3.07078374       1.94888842
Cr       5.74983000       2.88925000       8.47005000       1.72424852       2.07132231       0.45586788
Cr       2.97670000       2.97362000       4.18203000      -0.10569622      -0.42673985      -0.26568514
Cr       2.75524000       5.88418000       4.13872000       1.55180355       0.11583169       2.60439072
O        5.85479000       0.17379000       1.79148000      -0.00546928      -0.57720483       0.95935657
O        5.64655000       5.84158000       6.58832000       0.51505867      -0.54688771      -0.35359030
O        0.03675000       2.91662000       1.88465000      -0.38943151      -1.23842982      -0.51829307
O        0.06762000       3.09709000       6.61384000      -0.44752852      -0.88926420      -0.50627417
O        3.00047000       3.06557000       6.03146000       0.25506059      -0.80909288       1.94563585
O        2.85542000       2.96640000       2.20292000       0.31567000      -2.71822269       2.02521971
O        2.84626000       5.86290000       6.07464000       0.18707320      -0.01853837       0.65037927
O        2.83311000       0.05892000       2.31629000      -0.09932682       0.66582398      -1.16462060
O        1.60941000       4.28486000       4.36475000      -0.74496958       1.16016447      -0.99706271
O        4.24848000       1.53000000       4.22011000      -0.00779473      -0.47186152       0.80602820
O        4.28365000       4.36591000       4.08827000      -0.37171525       0.68585382       0.07125726
O        1.65264000       1.56203000       4.37977000      -0.78879008      -0.59385104      -1.04819910
O        4.47191000       1.48905000       0.04376000       0.45767025      -0.13720879       0.08466243
O        1.28495000       4.41796000       0.13136000       0.38099856       0.46989515      -1.16332254
O        1.31144000       1.38767000       8.26125000       0.06607496       1.20487247       0.61555586
O        4.67147000       4.34421000       8.47275000      -2.07228340       1.21019761       0.37517031
Zn       4.35725000       1.47236000       2.30681000       0.96249035       0.07393337      -1.61697241
Zn       1.58101000       4.40304000       6.59762000      -0.32754481       0.09588784      -0.26950058
Zn       1.48217000       1.55275000       2.06894000      -0.49293029      -0.27219644      -0.06192219
Zn       4.34046000       4.44425000       6.22596000       0.80771912       0.10495026       0.20568219
Zn       5.87849000       1.41877000       5.50903000       0.05034509       1.44530938      -1.11020956
Zn       0.14213000       4.36957000       3.07649000      -0.47336347       0.92248978      -0.08596955
Zn       2.99445000       4.41631000       1.20467000       0.25429223       1.69727930      -2.24429317
Zn       3.02523000       1.50812000       7.34229000      -0.41904095      -0.15352954      -1.34217958
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.16328194 magmom=7.9998543 free_energy=-158.17921601 stress="-0.020543421482186693 -0.0002787370407246427 -0.006683129912764235 -0.0002787370407246427 -0.04209476282728691 -0.01013459710945746 -0.006683129912764235 -0.01013459710945746 -0.04189050121483336" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08681000       0.07364000       8.36433000      -0.22028737       0.54609720       0.40489235
Cr       5.72873000       3.00854000       0.02733000       2.23629770       0.27510731      -0.66442101
Cr       2.97691000       2.90272000       4.24949000       0.12087099       1.29823721       1.79268552
Cr       2.69373000       0.00990000       4.21755000       2.97565934      -0.01708197       0.88783718
O        5.72190000       0.06177000       1.65455000       0.37314803      -0.08581448       2.50676532
O        5.79323000       5.83859000       6.53723000       0.13515118      -0.31378156      -0.05038605
O        0.08177000       2.80913000       1.93046000      -0.98755625       0.81460627      -0.11063653
O        5.85422000       2.96346000       6.55807000      -0.08390040       2.40129467       1.35748203
O        2.83119000       2.80023000       6.18394000       0.47494947       3.10503307      -2.19898112
O        2.93376000       2.87525000       2.45336000       0.19325153       0.72453905      -2.48629775
O        2.87941000       5.69753000       6.14402000       0.21184458       0.84647177       0.16797992
O        2.76935000       0.13602000       2.29720000       0.41804411      -0.06543793       0.31111281
O        1.63302000       4.40402000       4.26731000      -1.59345092      -0.72611187      -0.01328965
O        4.31055000       1.49015000       4.30465000      -0.76637692      -0.48815606      -0.80039616
O        4.12538000       4.39252000       4.18758000       1.04878037       0.22702660      -0.14808989
O        1.64383000       1.55284000       4.24206000      -1.33696198      -0.69469994       0.44608705
O        4.57731000       1.58816000       8.47358000      -0.97245791      -1.04503295       0.11799696
O        1.38133000       4.58625000       0.02053000      -0.44800883      -0.91543084       0.40611514
O        1.35436000       1.51307000       8.37691000      -0.42635417      -0.03857533       0.35586651
O        4.57128000       4.50995000       0.06923000      -0.60894041      -0.55678196      -0.83571280
Zn       4.36096000       1.49513000       2.20746000       0.71283693      -0.67531524      -0.20079645
Zn       1.60507000       4.29017000       6.61882000      -0.78335531      -0.14595641      -1.10685033
Zn       1.49748000       1.57127000       1.99962000      -0.15022726      -0.93064860      -0.46924723
Zn       4.39657000       4.37726000       6.30169000       0.25312688       0.02753998      -0.15611781
Zn       5.86825000       1.53914000       5.43878000       0.15209621      -1.20007978      -1.05461837
Zn       0.12859000       4.33305000       3.08890000      -0.98607680       0.81615510      -0.05375082
Zn       2.96328000       4.51074000       1.19138000       0.05777880      -0.43643340      -0.01475550
Zn       3.04209000       1.46872000       7.28839000       0.00011840      -2.74676989       1.60952667
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.45194272 magmom=8.000094 free_energy=-157.46391939 stress="-0.027996359819308134 0.023216002697272666 -0.0005541876772341428 0.023216002697272666 -0.023753456170766768 -0.014597084582548917 -0.0005541876772341428 -0.014597084582548917 -0.056570847235770626" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09278000       0.05874000       8.40342000      -2.01132530       1.99064711       0.97392766
Cr       5.81043000       3.14875000       0.05238000      -0.20812371      -1.88974120       1.03624020
Cr       2.98547000       2.86672000       4.35943000      -1.38860182       1.92131669      -5.17830197
Cr       2.78663000       0.01709000       4.35398000      -0.23902226      -1.35337442      -1.52997064
O        5.70951000       5.82968000       1.86028000       0.29115324       1.22499000      -0.69940057
O        0.12672000       5.80274000       6.59384000      -0.30032941       0.83624500      -0.55969892
O        5.79952000       2.82937000       1.89239000       0.64224437       0.63162988       1.18491565
O        5.77247000       3.15372000       6.71526000       1.63759798      -2.47536941      -2.63456224
O        2.82680000       2.96325000       6.07566000       0.97890663      -1.95061081       2.90625432
O        3.04709000       2.89670000       2.42398000      -0.72398861       0.49593042      -0.34219081
O        2.94963000       5.72590000       6.21615000      -0.10029645      -0.44816424      -0.33252978
O        2.80598000       0.20384000       2.39251000       0.79635671      -0.69868284      -0.17176594
O        1.53687000       4.53005000       4.17058000       1.10428842      -0.78713745       1.20713687
O        4.16762000       1.39336000       4.30381000       0.55376910       0.16369366       0.62935202
O        4.12042000       4.46680000       4.26871000       1.03807567      -1.05012329       0.16294079
O        1.40719000       1.38756000       4.14011000       1.45175982       1.27721819       0.39231273
O        4.61756000       1.56796000       8.42634000      -0.88589135      -0.37297515       0.04530343
O        1.35771000       4.60482000       8.48744000       0.57575448      -1.33594566       0.98409951
O        1.25763000       1.61083000       0.02820000       1.14379028      -0.59496335      -1.56902980
O        4.44169000       4.53928000       8.47790000       0.68985546       0.24068568      -0.39463283
Zn       4.40200000       1.48335000       2.08006000      -0.35065640      -0.98174417      -0.00510591
Zn       1.58382000       4.17735000       6.58756000      -1.22205940       2.22781912      -0.42905266
Zn       1.49909000       1.55019000       1.92046000      -0.08287628       0.08512842       1.61399805
Zn       4.45357000       4.31998000       6.36801000      -1.59292976       2.49848888      -0.68909051
Zn       5.86903000       1.62481000       5.31846000      -0.55162125      -0.71293075       1.23189199
Zn       0.04445000       4.34764000       3.09002000      -1.28412018       0.50263100      -0.07227917
Zn       2.93685000       4.59514000       1.17581000       0.18796510      -0.51320074       0.92310589
Zn       3.04971000       1.31799000       7.27941000      -0.14967508       1.06853942       1.31613266
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.84267584 magmom=7.9999387 free_energy=-157.8606108 stress="-0.014318137284106351 -0.00684985423424798 -0.0011225344176486439 -0.00684985423424798 -0.027891008125987504 -0.022107397879962874 -0.0011225344176486439 -0.022107397879962874 -0.033298899582844294" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87346000       0.13502000       0.00403000       0.35505112      -0.74506248      -1.84716443
Cr       5.87270000       3.19554000       0.10915000      -0.56554212      -3.45745415      -1.81101801
Cr       2.93052000       2.90756000       4.22659000      -0.81327375       0.37823738       0.41950931
Cr       2.88454000       5.86514000       4.39355000      -0.54951397       0.15003161      -1.66838029
O        5.82907000       0.02834000       1.90318000       0.68183755       0.52928943       0.04142326
O        0.25725000       0.01101000       6.67628000      -0.62407436      -0.57653268      -0.31982399
O        5.71678000       2.98900000       1.92285000       0.31572417      -1.48857987       0.11881501
O        0.07441000       2.95059000       6.55607000      -1.01242828       1.36248435       1.12292883
O        3.04127000       2.86215000       6.28593000      -0.77742430       0.63541750      -0.89775752
O        2.98179000       3.04634000       2.31995000      -0.26373612      -1.39488857       0.21965373
O        2.96454000       5.67841000       6.20284000      -0.36455061      -0.45086601       0.74206051
O        3.01377000       0.12350000       2.47973000      -0.20059851       0.61826856      -0.87589324
O        1.65673000       4.46086000       4.31246000      -0.71018044      -0.89149833      -0.53696311
O        4.06256000       1.41920000       4.41035000       1.47145566       0.10896714      -0.19805306
O        4.25104000       4.38473000       4.36438000       0.46839597       0.09546898      -0.32918984
O        1.48480000       1.39599000       4.12644000       0.74952007       0.64954106      -0.02261835
O        4.59880000       1.48777000       8.40107000      -0.23773128       0.46515672       0.72579212
O        1.32187000       4.41818000       0.17651000       0.47906702       1.71021115      -0.65602339
O        1.26805000       1.60209000       8.39514000       0.99915763      -0.21584020       1.49466172
O        4.52457000       4.51464000       8.34351000      -0.36288178       0.88428527       1.65405537
Zn       4.42884000       1.42041000       1.94930000      -0.96333323       0.75454682       1.02035874
Zn       1.51274000       4.16686000       6.50684000       0.96528400       1.00193590      -0.30476673
Zn       1.50138000       1.52525000       1.91877000       0.45616029       0.12079037       1.16259819
Zn       4.45206000       4.36536000       6.39621000       0.53296081      -0.41440795      -0.60404444
Zn       5.84649000       1.67237000       5.24987000       0.03044122      -1.64116614      -0.09751670
Zn       5.77216000       4.40247000       3.09756000       0.29269451       1.13773703       1.46405140
Zn       2.92234000       4.65322000       1.21946000       0.69479450      -1.00776362      -0.46047293
Zn       3.03979000       1.20595000       7.33742000      -1.04727577       1.68169074       0.44377787
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.77748169 magmom=7.9996409 free_energy=-156.79574997 stress="-0.04657349989462535 -0.021503321277274254 0.009031943015604888 -0.021503321277274254 -0.03333382812272778 -0.012848749003540572 0.009031943015604888 -0.012848749003540572 -0.06356174460912468" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81427000       0.17959000       8.47930000       2.14786126      -1.97803054       0.63639268
Cr       0.03197000       3.08466000       0.07750000       0.53360197      -0.33708521      -0.33478632
Cr       2.86087000       2.96307000       4.07779000       3.19182886      -1.54480085       2.70811291
Cr       2.95795000       5.81386000       4.33644000       0.46126826       1.34084273       0.25268655
O        0.18223000       0.21816000       1.90197000      -1.05959553      -2.03609390       0.98101959
O        0.20156000       0.03849000       6.76578000      -0.43930037      -0.55992176      -2.44608303
O        5.74027000       2.92476000       1.91630000      -0.10750495       0.17721897       0.88655039
O        0.12127000       2.93980000       6.62045000      -0.94329212       0.58532333       0.20605325
O        3.14491000       2.82977000       6.34005000      -1.01532398       0.58402469      -0.66425029
O        2.84438000       2.95874000       2.31284000       0.67602210       0.02468033      -1.42977775
O        2.88492000       5.55702000       6.22686000       0.17090255       1.08687710       1.00300689
O        3.18306000       0.11603000       2.44335000      -0.84320595      -0.18346645      -0.19533234
O        1.68612000       4.24006000       4.37515000      -1.80221723       1.69435517      -0.90367305
O        4.14299000       1.50869000       4.45725000      -0.04534148      -0.36000302      -0.96423374
O        4.35909000       4.28999000       4.38707000      -1.44500489       0.67289724       0.40885631
O        1.77329000       1.50133000       4.14002000      -3.28737250      -1.51886856       0.75335451
O        4.56465000       1.50225000       8.48060000      -0.36723205       0.77625558      -0.84906517
O        1.28979000       4.42756000       0.25222000       0.30343916       0.73318449      -0.95554500
O        1.36355000       1.53361000       8.49128000      -0.02235432       0.39927555       0.32920281
O        4.62943000       4.57910000       0.03846000      -1.23430244      -0.24996400       0.00532832
Zn       4.40554000       1.38965000       1.87535000       0.19941160       1.42668808       2.13152369
Zn       1.47721000       4.21812000       6.40871000       0.98709224       0.27415344       0.62876475
Zn       1.53249000       1.50898000       1.98943000       0.68275737       0.62204109       0.91138281
Zn       4.46678000       4.40134000       6.39833000       0.36663990      -0.83839004       0.61878350
Zn       5.81986000       1.63954000       5.19331000       1.58886393      -0.38739738       0.60702804
Zn       5.63559000       4.51317000       3.15820000       2.02538922       0.23783682      -2.08613757
Zn       2.93815000       4.65436000       1.25126000       0.08714466      -1.43641447      -1.25623531
Zn       2.98033000       1.18685000       7.41657000      -0.81017528       0.79478155      -0.98292742
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.3632 magmom=7.9994093 free_energy=-157.37942987 stress="-0.023629092372535514 -0.014868821914343591 0.005816383018588109 -0.014868821914343591 -0.024641779069455264 -0.0033285831728945923 0.005816383018588109 -0.0033285831728945923 -0.024950149035404028" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00314000       0.09988000       8.43505000      -0.29653339      -1.25409730       0.58676276
Cr       0.10071000       2.93897000       0.04608000      -0.77931475       2.36998970       3.07252520
Cr       2.92561000       2.92650000       4.09321000      -1.70603459      -0.53658255       2.15600967
Cr       3.05160000       5.85553000       4.29148000      -3.12301646       0.14856247       1.70593650
O        0.23034000       0.05322000       2.07417000      -0.05377861       2.56849325      -1.93871256
O        5.86563000       5.88338000       6.54700000       0.18446366       0.35500460       0.20159773
O        5.78724000       2.86121000       1.99235000       0.16806431       0.29797263      -0.26254803
O        5.85743000       3.11517000       6.77153000       0.57818325      -1.25569802      -2.44894940
O        2.98658000       2.97317000       6.22037000      -0.11464068      -0.67778526      -0.12823162
O        2.87745000       2.88095000       2.20648000       0.82515981       0.43128236       0.46040944
O        2.85647000       5.69369000       6.30532000       0.89933057      -0.35918644      -0.91494729
O        3.16735000       0.06194000       2.44640000      -0.57571689       0.23387740      -0.89222591
O        1.49079000       4.26114000       4.20075000       1.20286743       0.14656650       0.30460898
O        4.17973000       1.46491000       4.24892000       1.00777301       0.94050185       0.34133689
O        4.16202000       4.33434000       4.39391000       1.83980267       0.25390857      -0.92623668
O        1.65859000       1.38867000       4.34262000       0.51500802       0.22184478      -0.94791178
O        4.53708000       1.61884000       8.42900000       0.33871663      -1.02178917       0.08570895
O        1.26473000       4.56426000       0.11296000       1.25454230      -0.90528344      -0.45522675
O        1.36990000       1.51407000       0.16929000      -0.28719626      -0.39106528      -1.41538031
O        4.64999000       4.62941000       0.31165000       0.34943432      -0.32956445      -1.42147283
Zn       4.39084000       1.43947000       1.90881000       0.80838628       0.43056474       0.73296703
Zn       1.50561000       4.27934000       6.33495000      -0.04790628       0.56997076       0.12993710
Zn       1.58544000       1.51210000       2.12329000      -1.40156070      -0.89014116       1.22115460
Zn       4.48861000       4.38526000       6.43168000      -1.61565256       0.46748644       0.13407400
Zn       5.86247000       1.55896000       5.16180000      -0.11199072      -0.21473298       1.21897355
Zn       5.59195000       4.65037000       3.12915000       0.65870897      -2.58658774       0.79390826
Zn       2.95158000       4.56958000       1.21618000      -0.98489518      -0.69787061      -0.80699354
Zn       2.87119000       1.23745000       7.44050000       0.46779585       1.68435837      -0.58707394
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.84030797 magmom=7.999909 free_energy=-157.85257172 stress="-0.027953663608970322 0.009571718823573038 0.011649888799825385 0.009571718823573038 -0.02313033787217275 0.003191467216296557 0.011649888799825385 0.003191467216296557 -0.01707573573651288" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06717000       5.86573000       8.43264000      -1.22137884       2.60915123      -0.88478433
Cr       0.11574000       2.91357000       0.15330000      -1.52741600       1.77320817      -1.89023216
Cr       2.92032000       2.87392000       4.24545000      -0.24268049       1.36268066      -1.47875498
Cr       2.99592000       0.01199000       4.31643000      -0.58412003      -2.18584580      -1.64623458
O        0.16150000       0.24602000       1.88551000      -0.94237656      -0.86188693       0.43318285
O        5.69828000       5.87433000       6.41592000       1.68024514      -0.41946501       1.58968652
O        0.03089000       2.90270000       1.96434000       0.57168111       0.63607024       0.85856537
O        5.83287000       3.03131000       6.60729000       0.66814430      -0.10382084      -0.24513330
O        2.83117000       2.96568000       6.05310000       1.03983757      -0.60667915       2.24063956
O        3.06889000       2.88091000       2.24220000      -0.98567289      -0.42654698       0.21330468
O        3.00189000       5.82503000       6.15585000      -0.28760111      -0.55702331       1.38139916
O        3.00146000       0.01091000       2.42852000       0.23017709       0.44871439      -0.94531211
O        1.51810000       4.37827000       4.05339000       0.55791451      -0.11367243       1.14606016
O        4.29491000       1.44994000       4.07891000       0.25962320       0.33379576       1.07632019
O        4.10505000       4.42309000       4.25678000       1.34580511      -0.29452161       0.19859569
O        1.70412000       1.28326000       4.40150000      -0.60484675       1.69437088      -0.95499078
O        4.64355000       1.56060000       8.37484000      -0.68619048      -0.44644347       0.60021915
O        1.36448000       4.52397000       8.37866000       1.19008787      -1.45981986       0.41249674
O        1.29220000       1.47290000       0.06576000       1.12519136      -0.79566937      -0.30114809
O        4.72827000       4.59060000       0.29853000      -0.75522047      -1.31081894      -0.87739283
Zn       4.42381000       1.51518000       1.98920000       0.18596939      -0.75863681       0.01335447
Zn       1.53023000       4.36544000       6.26398000      -1.72399418       0.69392084      -0.12011805
Zn       1.58086000       1.48879000       2.30996000      -0.12141905       0.31741739      -0.70046840
Zn       4.43294000       4.38060000       6.48297000      -0.46322020      -0.35648778      -0.55494817
Zn       0.01617000       1.47431000       5.20899000      -0.98951529       0.55790958       1.25987833
Zn       5.60767000       4.67965000       3.10153000       1.21123622      -0.73240405      -0.28665236
Zn       2.92558000       4.44435000       1.13995000      -0.31089925       0.37133953       0.19793057
Zn       2.78114000       1.37836000       7.41825000       1.38063872       0.63116365      -0.73546329
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.25801904 magmom=7.9997636 free_energy=-158.26481173 stress="-0.018904590865192084 0.0054472352215713974 0.0007558355017035085 0.0054472352215713974 -0.012933221931333278 0.007159095496146188 0.0007558355017035085 0.007159095496146188 -0.0397120482623385" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07393000       5.85360000       8.39691000       0.25620850       1.14452543       0.69697762
Cr       0.05730000       2.94838000       0.14827000       0.96222660      -1.43095615      -2.37089251
Cr       2.90961000       2.90335000       4.31011000       2.12340418       0.92246451      -0.97527771
Cr       2.92849000       5.88205000       4.26221000       1.87036256      -0.33322716      -0.98900084
O        0.01852000       0.30618000       1.74478000       0.41250642      -1.88217480       2.23865511
O        5.85020000       5.80579000       6.60439000       0.48832738      -0.10855700      -1.71136528
O        0.23181000       3.06138000       1.96056000      -0.17972739      -0.38371298       0.17965590
O        0.06225000       2.94609000       6.49924000      -0.40139534       1.10458086       0.73891714
O        2.91765000       2.87068000       6.15367000       0.55631738       2.11022220      -0.67337699
O        3.04389000       2.84129000       2.38727000      -0.16483981       0.56747377      -0.85140966
O        3.07791000       5.84359000       6.14124000      -0.57057207      -0.08034428       0.27473535
O        2.90119000       0.03184000       2.30647000       0.51508455      -0.12924390       0.23020920
O        1.70064000       4.45612000       4.14057000      -1.52363559      -0.09912299       0.42061683
O        4.36146000       1.47468000       4.14237000      -1.02245175      -0.58260181       0.24596508
O        4.19966000       4.39538000       4.19611000       0.25978780       0.13733577       0.99628919
O        1.69606000       1.48063000       4.30244000      -1.33301540      -0.74534276       1.27004453
O        4.66862000       1.45165000       8.42904000      -0.85023950       0.95245510      -0.03495247
O        1.52214000       4.31610000       8.27940000      -1.49608447       0.28445577       0.49305054
O        1.28922000       1.42395000       8.41747000      -0.07225032      -0.22100803       0.89261574
O        4.68982000       4.34603000       0.08291000      -0.85385552       0.97221667       0.11691630
Zn       4.45973000       1.54763000       2.05238000      -0.48380412      -0.17315600       0.10217443
Zn       1.47266000       4.46086000       6.20143000      -0.50578753      -0.56914863       0.54601333
Zn       1.55438000       1.47779000       2.42090000      -1.15073266       0.15006890      -2.67824721
Zn       4.36425000       4.36243000       6.50564000       0.47261672      -0.70449443      -0.53178297
Zn       5.87569000       1.42887000       5.31992000      -0.30189950       0.21828558       0.73428697
Zn       5.67756000       4.64945000       3.07104000       0.96807549      -0.00737750      -0.63183249
Zn       2.89427000       4.35564000       1.09118000       0.53446605       0.23894280       0.90487939
Zn       2.78037000       1.52417000       7.36610000       1.49090735      -1.35255896       0.36613547
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.17408049 magmom=7.9998342 free_energy=-158.18787474 stress="-0.015290145894007545 -0.008234729023453242 0.0023213633077125476 -0.008234729023453242 -0.03533512445196704 0.015007943648555828 0.0023213633077125476 0.015007943648555828 -0.03249934255313283" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08357000       0.00114000       8.41166000      -1.15399878      -1.48434683       1.28155850
Cr       0.05511000       2.92716000       0.01617000      -0.68534066      -0.11793684       0.04010805
Cr       2.99793000       2.97618000       4.30011000      -1.04851407      -1.05768444      -0.38318275
Cr       2.98207000       5.82758000       4.15639000      -0.35321078       1.56329566       1.17377808
O        5.86014000       0.04341000       1.92682000       0.24774127       3.16913836      -2.09996198
O        0.12819000       5.77139000       6.57895000      -1.95855960       1.05299372      -0.34734197
O        0.32104000       3.09173000       1.89073000      -1.04197979      -1.67995245      -0.06042740
O        0.07813000       3.05651000       6.56888000      -0.40903469      -0.98826056      -0.37740777
O        3.07805000       3.07800000       6.13671000      -2.01085192      -1.71344109       0.25202233
O        2.95899000       2.89312000       2.41178000       0.78382477      -0.43590540      -0.41566921
O        3.00260000       5.84219000       6.18538000      -0.05035776       0.13673346      -0.32548526
O        2.93258000       0.02655000       2.26112000      -0.04630825       0.07959837       0.32821308
O        1.67131000       4.45888000       4.26240000      -0.33827419      -0.05874625      -1.15100182
O        4.21509000       1.42768000       4.26075000       0.60141381      -0.05533631      -0.22013101
O        4.27804000       4.40977000       4.29137000       0.88265968       0.24145970      -0.61504216
O        1.52930000       1.59201000       4.39884000       1.46450673      -0.64374067      -0.92870788
O        4.59942000       1.47010000       8.47848000      -0.34177620       0.03539650       0.06984171
O        1.38166000       4.22887000       8.33868000       0.61352582       1.74950860       0.35193794
O        1.22420000       1.41922000       8.43604000       2.07775220       0.48723918       0.16913703
O        4.56450000       4.21765000       8.43324000      -0.06086682       1.43528620       1.28249881
Zn       4.47095000       1.55899000       2.10830000       0.00999030      -0.24078178      -0.23413485
Zn       1.40677000       4.50634000       6.17533000       1.33504609      -1.18489266       0.88946199
Zn       1.48267000       1.47464000       2.39135000      -0.68965919      -0.05191638      -0.82012538
Zn       4.33742000       4.32258000       6.49381000       1.76808265       2.12457447      -0.09398568
Zn       5.83357000       1.41155000       5.45415000      -0.51529401       0.64711430       0.08252097
Zn       5.78521000       4.61133000       3.02824000       0.21611727      -2.59519871       2.21436646
Zn       2.88686000       4.29952000       1.09350000       0.21184353       0.50297827      -0.17022753
Zn       2.85648000       1.58461000       7.32767000       0.49152257      -0.91717640       0.10738769
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.77681804 magmom=8.0000793 free_energy=-158.78029933 stress="-0.0038991526520220214 0.0034132093484608664 -0.0036716794600726707 0.0034132093484608664 -0.023433932603044015 0.010352434004259814 -0.0036716794600726707 0.010352434004259814 -0.04535653093209834" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03551000       0.00901000       0.01074000      -0.64473972      -0.51240555      -1.00783876
Cr       0.04689000       2.90012000       8.37624000      -0.67463400       0.29863739       2.82759949
Cr       3.04291000       2.99875000       4.25464000      -1.73500847      -0.68955581      -0.38038926
Cr       3.03968000       5.84430000       4.12859000      -1.57108184       0.92926356       2.16475382
O        0.01086000       0.18809000       1.81622000      -0.45764898      -1.60596823       1.86458965
O        5.79560000       5.84555000       6.58500000       0.14021744      -1.44135148       0.97735363
O        0.11154000       2.83831000       1.74760000      -0.47403508       1.50877217       1.74251419
O        0.00326000       3.01990000       6.61688000       0.14399094       0.52738106      -2.01968499
O        2.89844000       3.07149000       6.08505000       0.21256684       0.36775462       1.08982239
O        3.01927000       2.87099000       2.38721000      -0.10393003      -0.26475423      -0.17633534
O        2.89448000       5.86295000       6.11404000       0.17562155      -0.50560599      -0.07929277
O        2.98211000       0.02769000       2.33353000      -0.27906986       0.03810744      -0.85510588
O        1.59529000       4.42126000       4.15194000       1.22207881       0.26631131       0.32177097
O        4.12709000       1.42503000       4.34761000       2.83412108       0.48756107      -0.31053430
O        4.42138000       4.49658000       4.28361000      -0.86472939      -0.64424287      -0.21342865
O        1.65131000       1.55042000       4.35790000      -0.44736537      -0.39920122      -0.82048611
O        4.55101000       1.48710000       0.00822000       0.37663722      -0.08038359      -0.65786854
O        1.24180000       4.46203000       0.01599000       0.67515153      -0.13684164      -0.26641743
O        1.36385000       1.46876000       8.47674000       0.11062223       0.06676841      -0.53927779
O        4.49446000       4.34857000       0.05291000       0.98169079       0.29339253      -0.62079005
Zn       4.47577000       1.56034000       2.15797000      -0.62454954      -0.21612616      -0.29697951
Zn       1.39886000       4.49921000       6.19413000       0.16604691       0.27992426       0.18022598
Zn       1.37548000       1.46634000       2.30553000       1.55891361       0.23444181       0.24172758
Zn       4.38467000       4.38227000       6.46962000      -0.79771433       1.01129312      -0.01438828
Zn       5.76674000       1.44327000       5.58648000       0.49414824       0.62030432      -2.19758689
Zn       0.03998000       4.46367000       3.05931000      -0.10315350      -0.25927946      -1.16120149
Zn       2.88971000       4.27410000       1.09841000      -0.13153238       0.84887925       0.07225401
Zn       2.97217000       1.57685000       7.29160000      -0.18261470      -1.02307611       0.13499434
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.66221238 magmom=7.9999665 free_energy=-157.67890156 stress="-0.03060739665862437 -0.003871190784760701 -0.008602989571223183 -0.003871190784760701 -0.04174208963092117 -0.003107041287067569 -0.008602989571223183 -0.003107041287067569 -0.04352024873835933" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81980000       0.01063000       0.08058000       1.59939468       0.99562782       0.65903160
Cr       0.00685000       2.88146000       8.38043000       1.07350394       2.20166756       1.07991413
Cr       2.99176000       2.97082000       4.18980000       1.16778728      -0.39645183       1.46140987
Cr       3.03140000       5.90472000       4.21103000       1.09441855       0.20034802      -1.47317057
O        5.83971000       0.12699000       1.92467000      -0.11809896      -0.48165963       1.06227170
O        5.63953000       5.78679000       6.74341000       2.43535151       1.85983768      -2.01608887
O        5.71346000       2.85019000       1.85127000       1.79981351       0.50590579       0.02986526
O        5.83308000       3.10300000       6.46290000       0.32104515       1.00938471       0.76561234
O        2.70522000       3.05822000       6.16424000       1.76720258       0.13855811      -0.59137422
O        3.02854000       2.81032000       2.32997000      -1.04141468       0.48188714      -0.62852916
O        2.82584000       5.82557000       6.00836000       0.27625453       0.51737166       2.00210706
O        3.00733000       0.04487000       2.35850000       0.17162549       0.26704164      -0.65827716
O        1.79187000       4.41548000       4.06032000      -1.37572085       0.29326378       0.50389788
O        4.36900000       1.54108000       4.36741000      -1.20111612      -0.36740433      -1.15009608
O        4.39219000       4.51123000       4.20680000      -0.48260227      -0.57826195       0.28034134
O        1.77740000       1.43157000       4.15127000      -1.27826460       0.48582296       0.89104114
O        4.58816000       1.51268000       8.41412000      -0.22477709      -0.57252356       0.19983542
O        1.23650000       4.65291000       0.14999000       0.83880225      -1.78468913      -0.84597132
O        1.45910000       1.55073000       8.42694000      -1.26824445      -0.12737055       0.38323885
O        4.61973000       4.55187000       0.12566000      -2.05566417      -2.05519737      -0.40687682
Zn       4.43961000       1.52989000       2.19344000      -0.82906502      -1.72023991       0.05981947
Zn       1.40324000       4.49801000       6.23968000      -0.81939357       0.11162110       0.35938579
Zn       1.33493000       1.47266000       2.21465000       1.06979655       0.07314984      -0.67806936
Zn       4.39633000       4.49887000       6.43476000      -2.36232946      -1.76982648      -0.75856173
Zn       5.71776000       1.48880000       5.62874000       1.18804746      -1.26507386      -0.60940845
Zn       0.17927000       4.26629000       3.05168000      -0.98855723       1.18877771      -0.04015955
Zn       2.89115000       4.29353000       1.10539000       0.49959769       1.06490272       0.20523175
Zn       3.09263000       1.51058000       7.25314000      -1.25739271      -0.27646964      -0.08642033
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.80955884 magmom=7.9998459 free_energy=-157.82519094 stress="-0.028842913908533798 -5.269965801762871e-05 -0.006529949840845912 -5.269965801762871e-05 -0.04088295531818062 -0.005570269097762633 -0.006529949840845912 -0.005570269097762633 -0.024098533825016852" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79260000       0.03397000       0.18700000       1.50276372      -0.79526213      -0.89196962
Cr       0.02285000       2.95982000       8.47169000      -0.13145251       2.14511597      -1.13933282
Cr       2.97500000       2.92513000       4.19299000       0.34666838       1.39096758       0.26932484
Cr       3.06224000       0.06640000       4.21805000      -0.66998137      -1.46424641      -0.65848882
O        5.77597000       5.84517000       2.13887000       0.78485795       1.48107262      -1.27238186
O        0.06480000       0.07420000       6.65350000      -0.48117049      -2.02502639       1.00284162
O        5.74274000       2.89553000       1.80893000      -0.44407752      -1.55761230       0.72446570
O        5.81963000       3.31991000       6.54471000      -0.54700886      -2.07825291      -0.17107940
O        2.87726000       3.07873000       6.11108000       0.02836726      -0.58450818       0.11790972
O        2.82553000       2.83165000       2.23295000       0.36468861      -0.44107445       0.56941551
O        2.84953000       5.87070000       6.17143000       0.35247239      -0.78364589      -0.87167486
O        3.01904000       0.07602000       2.31793000      -0.80012045      -0.29409094      -0.43997486
O        1.85022000       4.45155000       4.11688000      -2.22231744       0.04186444       0.60820383
O        4.39141000       1.60383000       4.20765000      -0.14890538      -0.59277545       0.89985183
O        4.22911000       4.39975000       4.17625000       1.28221288       0.14950668       0.04206979
O        1.71112000       1.42250000       4.13104000      -0.39105702       0.55592778       1.04095330
O        4.65021000       1.54453000       8.36417000      -1.23057060      -0.44496474       0.70998067
O        1.29670000       4.47602000       0.09251000      -0.49756573       0.40830268      -0.30426731
O        1.23123000       1.65094000       8.41782000       1.42803661      -1.27864819       0.17112663
O        4.57015000       4.48186000       0.08022000      -0.55805916      -0.30339591      -0.49768386
Zn       4.35703000       1.42258000       2.22921000       0.86724462       0.73482230      -1.12952635
Zn       1.38040000       4.50919000       6.30998000       0.78754977       0.48492051      -0.06246328
Zn       1.36299000       1.48431000       2.09435000       0.22830956      -0.88590033       0.26028383
Zn       4.29201000       4.54830000       6.35753000       0.68526974      -0.16347208       0.45087963
Zn       5.72975000       1.48769000       5.61847000       0.52966106       2.15210195      -1.56025373
Zn       0.27720000       4.14200000       3.05252000      -0.45827851       1.83527497       1.31795858
Zn       2.91456000       4.37230000       1.13377000       0.37325999       0.61375426      -0.03296653
Zn       3.14856000       1.42993000       7.20435000      -0.98079752       1.69924456       0.84679784
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.04448028 magmom=7.9998626 free_energy=-157.06548627 stress="-0.03225619569594958 -0.002490885310763861 -0.008397364457410513 -0.002490885310763861 -0.04537955883022208 -0.01983103160258023 -0.008397364457410513 -0.01983103160258023 -0.039098087549624544" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84142000       0.01553000       0.23998000      -0.67768442       0.76679947      -3.78933130
Cr       0.02728000       3.13471000       0.01120000      -2.11286666      -4.20222787      -0.58774242
Cr       2.96481000       2.92905000       4.22250000      -1.32968665       0.97249079      -0.27065979
Cr       3.04886000       0.07250000       4.16592000      -2.50878311      -1.68001629       1.43451534
O        5.87885000       5.88463000       2.03762000       0.06320460      -0.71795228       0.71314516
O        0.26207000       0.02443000       6.73672000      -2.62751604       0.84919824      -0.02593559
O        5.73144000       2.65844000       1.83066000       0.16819091       1.99673018       1.07644797
O        5.72506000       3.13145000       6.64899000       0.10645973       0.54198151      -0.59797093
O        3.09413000       2.95831000       6.04931000      -1.34228119       0.28421129       1.09375332
O        2.70692000       2.84121000       2.27011000       0.89604598       0.68759591       0.32379823
O        2.93819000       5.80970000       6.17318000      -0.71482356       1.20383567      -0.68196432
O        2.85665000       0.05347000       2.25355000      -0.22735724       0.78083747       0.08935550
O        1.64904000       4.49417000       4.32736000       0.64253428      -0.41234927       0.37888249
O        4.29845000       1.54420000       4.19256000       0.88107949      -0.33137940       0.41841054
O        4.19586000       4.33134000       4.12769000       1.32851019       0.61975126      -0.56358489
O        1.58339000       1.53938000       4.34119000       0.69603855       0.02325475      -0.51441558
O        4.58545000       1.49112000       8.47667000      -0.55668208      -0.40978672       0.51251482
O        1.25589000       4.37202000       8.48918000       1.75653836       1.78858914       1.32537665
O        1.16036000       1.52914000       8.44426000       1.78847087      -0.19589475       0.01121826
O        4.47715000       4.42557000       8.44059000       0.29948931       1.31536631       0.63720871
Zn       4.30603000       1.33936000       2.20504000       0.41085813       0.95676171      -1.15264823
Zn       1.39289000       4.53022000       6.37734000       0.87306778      -1.35551171      -1.13610279
Zn       1.41272000       1.44563000       1.97593000       0.36491248      -0.31181407       0.83493922
Zn       4.21938000       4.57454000       6.29339000       3.29212775      -1.80575865       1.01344682
Zn       5.79063000       1.56822000       5.55223000       0.73796703      -0.60839470      -0.52718419
Zn       0.33733000       4.11954000       3.11018000      -1.78510855       0.17197616      -0.63522781
Zn       2.95979000       4.48018000       1.17161000       0.13305913      -1.55485311      -0.53854262
Zn       3.14390000       1.43486000       7.19399000      -0.55576508       0.62655898       1.15829744
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.09151453 magmom=7.9999909 free_energy=-157.1058199 stress="-0.0013267508665421664 -0.007172842569792166 -0.01314083289986302 -0.007172842569792166 -0.023814872202384346 -0.018114859375184315 -0.01314083289986302 -0.018114859375184315 -0.07128208935103193" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87254000       0.04551000       0.07646000       0.47870079      -0.51432268       1.10648869
Cr       5.81362000       3.12309000       0.00946000       0.65092033      -2.30811028       2.79618857
Cr       2.89540000       2.96624000       4.25030000       1.31917218      -0.23807379       0.42998296
Cr       2.89989000       0.00259000       4.17432000       1.12054967       0.67257137       0.43563517
O        0.09761000       5.79874000       1.92061000      -0.89912175       0.15923447       0.37422983
O        5.81562000       0.00779000       6.80951000       0.00334658       0.03268515      -2.99517916
O        5.74053000       2.78010000       2.07420000       0.22151303      -1.64673372      -2.26846030
O        5.67662000       3.00290000       6.70468000       0.57718446       1.17302020      -1.66828818
O        3.04883000       2.92797000       6.09211000      -0.21915023       1.75157585       0.65316855
O        2.77767000       2.98038000       2.43921000      -0.06382182      -0.51648889      -1.22250634
O        2.91836000       5.90011000       5.96084000       0.13774028      -0.20361737       2.72051017
O        2.67282000       0.09861000       2.34800000       1.44001015      -1.00402199       0.31657576
O        1.60339000       4.45474000       4.53134000      -0.38268791      -0.23210640      -2.21190943
O        4.24956000       1.37541000       4.29010000      -0.09736828       0.54645194      -1.00706925
O        4.26836000       4.44368000       4.00540000      -0.71132012       0.08235939       1.22157682
O        1.63309000       1.62545000       4.45585000      -0.33796323      -1.13150354      -1.22326596
O        4.46562000       1.32219000       0.19133000      -0.10822701       1.37107644      -1.14606397
O        1.39513000       4.50048000       0.09580000      -1.02088130      -0.57386043      -1.44199530
O        1.35235000       1.39612000       8.45849000      -0.03948134       1.19118517      -0.73160027
O        4.49695000       4.54603000       8.43184000      -0.24839223      -0.37477549       0.60394927
Zn       4.28612000       1.30719000       2.11311000       0.85647539       0.87842687       1.11671782
Zn       1.44103000       4.50018000       6.41998000      -0.31527799      -0.35971205       1.74833306
Zn       1.47245000       1.39981000       1.89368000      -1.42917287       2.27395474       0.72106175
Zn       4.30771000       4.52725000       6.27691000       0.77169168      -0.39312379       0.20826305
Zn       0.01537000       1.62536000       5.45329000      -0.53394418      -1.07950746      -0.18951009
Zn       0.31047000       4.12290000       3.14442000      -0.67062592       2.07565325       0.82586449
Zn       3.01545000       4.51904000       1.19021000       0.02261134      -0.89851261      -0.20671933
Zn       3.10271000       1.48459000       7.25677000      -0.52247970      -0.73372436       1.03402163
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.81619266 magmom=8.0002142 free_energy=-157.82959694 stress="-0.01917212766758655 0.004064095890220096 -0.006638465579836778 0.004064095890220096 -0.012153487541390543 -0.009744802780984383 -0.006638465579836778 -0.009744802780984383 -0.045145083089456105" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03973000       0.06891000       8.42372000      -0.29452348      -1.50319116       0.25397774
Cr       5.74442000       2.99300000       0.11360000       0.74961212       0.76463413      -2.76103340
Cr       2.89553000       2.98189000       4.28964000       1.19417537      -1.17038717      -0.11112656
Cr       2.80649000       5.85512000       4.25997000       1.98921588       1.50900490       1.69996349
O        0.01530000       5.73744000       1.82808000      -0.07903333       1.34177341       0.32191490
O        5.49933000       0.03491000       6.49917000       2.29157799       1.11453430       1.10856585
O        5.82057000       2.73168000       1.88628000       0.34132338       0.20120665       2.51663175
O        5.77578000       3.09298000       6.67019000       0.65650332      -0.79647364      -0.72965384
O        2.93219000       3.20039000       6.20388000       0.84288405      -1.35192360       0.01491894
O        2.85845000       3.03389000       2.45964000      -0.05458369      -1.01902265      -1.27260629
O        2.86760000       0.08046000       6.13791000      -0.73809362      -1.36629607      -0.38621023
O        2.75341000       0.03740000       2.45012000      -0.35709101       0.52660611      -1.87341729
O        1.56073000       4.35279000       4.38513000      -0.03312290       0.65567505       1.00858723
O        4.16522000       1.37439000       4.21676000       0.92303191       1.32699826      -0.18276450
O        4.17685000       4.56700000       4.11248000       0.20385285      -1.31827283       0.63705158
O        1.68900000       1.53807000       4.32064000      -1.14816897       0.02161592      -0.22677453
O        4.43890000       1.39093000       0.14800000       1.00031921       0.83037126      -0.54999718
O        1.31294000       4.47968000       8.48870000       0.09158876      -0.02489288       0.29416121
O        1.43187000       1.47513000       8.36208000      -2.05464113       0.09847460       0.68883815
O        4.57440000       4.52344000       0.05607000      -0.25038573      -0.65475830      -0.37665211
Zn       4.30880000       1.31398000       2.08339000       0.23823502       0.10916746       1.61710074
Zn       1.47801000       4.45561000       6.52502000      -0.41396288       0.41302974      -0.18491842
Zn       1.47308000       1.44828000       1.85607000       0.30443938      -0.06429367       1.05861359
Zn       4.44292000       4.45123000       6.26770000      -1.16261713      -0.20992087      -0.13278071
Zn       0.09384000       1.61542000       5.34371000      -1.50251113      -0.40348964       0.43948996
Zn       0.22304000       4.21460000       3.19120000      -2.10190597       0.53056590      -1.83631008
Zn       3.06805000       4.50263000       1.19956000      -0.96071080      -0.29836717      -0.21155863
Zn       3.03718000       1.50465000       7.35857000       0.32459253       0.73763194      -0.82401137
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.14770807 magmom=8.0000713 free_energy=-158.16044594 stress="-0.0423048834504626 0.002911530476378301 0.0019723659545238573 0.002911530476378301 -0.037996366118239144 -0.005245684808334959 0.0019723659545238573 -0.005245684808334959 -0.013880654848711673" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05238000       0.02367000       8.33437000      -1.89434259      -0.54371762       0.80536624
Cr       5.74055000       2.92523000       0.08835000       2.56249633       2.21240505      -1.13951217
Cr       2.95576000       2.94446000       4.30773000      -1.73777931       0.29748474      -0.89058638
Cr       2.82500000       5.87839000       4.41094000      -0.04620465       0.94483625      -1.90979086
O        5.80282000       0.01797000       1.78312000       0.34604753      -0.18048693       0.68803424
O        5.64110000       0.15713000       6.42576000       0.07926037      -1.83057491       1.20683326
O        0.01661000       2.74549000       1.94575000      -1.02270529       1.01115059       0.67061018
O        0.07669000       3.03909000       6.56240000      -0.51318727       0.34932548      -0.03856745
O        2.96974000       3.17605000       6.26418000       0.39975225      -1.44275977      -0.38843652
O        2.90348000       2.88889000       2.30708000       0.13584105      -0.09013932       0.10657145
O        2.73578000       5.85996000       6.24120000       0.58807891       0.95063860       0.42946460
O        2.82082000       0.04596000       2.33056000       0.15266368       0.33420700       0.30210864
O        1.56616000       4.37302000       4.35066000      -0.09814456       0.04840082      -0.07085725
O        4.17174000       1.59998000       4.16426000       1.21470734      -1.31551771       1.29875741
O        4.13402000       4.48306000       4.30399000       1.20618612       0.33986653      -1.10823385
O        1.61482000       1.43881000       4.12350000       0.10487449       0.04890633       0.63452058
O        4.59026000       1.59386000       8.44598000      -2.14032035      -2.48791865       0.24391300
O        1.17950000       4.42166000       8.48690000       1.63426832       0.27414594       1.20923362
O        1.16692000       1.55859000       8.34183000       2.11736893      -0.42483877       0.02286962
O        4.64408000       4.33983000       0.08623000      -1.53904392       1.15879747      -0.68955586
Zn       4.34652000       1.32408000       2.13481000       0.09578792       0.42428099       0.01165549
Zn       1.48798000       4.43582000       6.60725000      -0.26761619      -0.44800816      -1.39576730
Zn       1.48411000       1.48971000       1.88118000       0.63053248      -0.71725807       1.14325519
Zn       4.52159000       4.38716000       6.25583000       0.23261968       0.44940691       0.54330450
Zn       0.09830000       1.58741000       5.26760000      -0.57112723       0.44268823      -0.25956403
Zn       0.05093000       4.34378000       3.15917000      -0.38506249       0.49957892      -0.73340277
Zn       3.07481000       4.46787000       1.20184000      -0.73813715      -0.48854981      -0.08664825
Zn       2.98040000       1.54997000       7.41006000      -0.54681439       0.18364986      -0.60557532
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.6460153 magmom=8.0117209 free_energy=-158.66462575 stress="-0.02415897759803337 0.000862692515953607 0.005243484613952995 0.000862692515953607 -0.020109370753339607 0.00029838513669066765 0.005243484613952995 0.00029838513669066765 -0.016660408605058585" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85577000       5.87108000       8.32728000      -0.57237006       0.89599324       3.52394158
Cr       5.83413000       2.94816000       8.47892000      -0.29134403      -0.53391241       1.28118659
Cr       2.93569000       2.92053000       4.26959000      -0.34193459       1.03018051      -0.61855364
Cr       2.84265000       0.03547000       4.44841000       0.92310052      -0.82940712      -1.52012483
O        5.79932000       0.15919000       1.80475000       0.47109531      -0.67834059       0.62323921
O        5.85218000       5.88692000       6.60614000      -0.18359328       0.06027719      -2.99917313
O        5.83175000       2.92422000       2.04542000       0.03791993      -1.30923855      -1.45076882
O        0.14046000       3.01377000       6.53039000       0.04503383       0.11208475      -0.01488556
O        3.06624000       2.91255000       6.16432000      -0.55158183       2.04860268      -0.49070214
O        2.98654000       2.76132000       2.23910000       0.01529564       0.80199777       0.56794658
O        2.75437000       5.88349000       6.29745000       0.54783666      -0.50196101      -0.46398790
O        2.88934000       0.08222000       2.29870000       0.28490549      -0.52439653       0.80590163
O        1.62355000       4.44122000       4.30820000      -0.48438356      -0.37806519      -0.19569005
O        4.30676000       1.59526000       4.33623000      -1.11198330      -1.49273818      -0.77716460
O        4.23552000       4.40634000       4.27726000      -0.49647056       1.17746274       0.25206403
O        1.61393000       1.41576000       4.09460000       0.13298235       0.22679572       0.88721381
O        4.55199000       1.49231000       8.35089000       0.47723823      -0.52862605       0.86803061
O        1.23756000       4.45545000       0.22750000       0.25056357       0.19260822      -1.08487874
O        1.19727000       1.47038000       8.36596000       1.22454914      -0.04765154       0.72315442
O        4.53109000       4.38163000       8.43480000      -0.22801383       0.44982706      -0.41571811
Zn       4.38056000       1.35427000       2.19230000       0.33290079       1.03442230      -0.16711732
Zn       1.49196000       4.40513000       6.60768000       1.24814728      -0.33693433      -0.85932983
Zn       1.51828000       1.48793000       1.96379000      -0.99780894      -0.13316428      -0.04580464
Zn       4.58292000       4.34932000       6.26884000      -1.17852452      -0.09421406      -0.02623473
Zn       0.06813000       1.57798000       5.20458000       0.24052274      -0.17080849       1.06668891
Zn       5.75838000       4.49047000       3.08792000       0.86583516       0.54779214       0.01937533
Zn       3.04057000       4.41804000       1.20756000      -0.26592757      -0.02715948      -0.06119976
Zn       2.90346000       1.58968000       7.41949000      -0.39399055      -0.99142651       0.57259110
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.32874139 magmom=8.0002161 free_energy=-158.34206098 stress="-0.02592149253760975 -0.008825264453640442 0.012760184211021536 -0.008825264453640442 -0.022787062360060124 0.01165048197412818 0.012760184211021536 0.01165048197412818 -0.04497855253562317" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74583000       5.86296000       8.48300000       2.05797178       0.55547600      -1.67905160
Cr       0.04117000       2.95086000       8.46054000      -0.50722948      -0.67971342       0.23478084
Cr       2.89244000       2.95631000       4.19067000       0.30196083       1.48454832       0.29507775
Cr       2.89506000       0.03926000       4.37828000       0.01509032      -2.20527566      -0.14689037
O        0.01212000       0.12559000       1.86975000      -0.08410313       0.63675580      -0.03353860
O        0.15416000       5.71657000       6.48822000      -0.67245828       1.01470215       0.75740325
O        5.76516000       2.91399000       1.78055000      -0.00037307       0.07123015       2.24147594
O        0.15910000       2.97385000       6.58684000      -0.09112152      -0.61826197      -0.95111753
O        3.02392000       2.98312000       5.98181000      -0.10973488       0.00034757       2.87971972
O        3.05027000       2.83196000       2.36295000      -0.51021344      -0.21107868      -0.94164042
O        2.93656000       5.86267000       6.20826000      -0.14380257      -0.27441010       0.47721317
O        2.99617000       0.01570000       2.45384000      -0.12457784       0.43324098      -1.07082545
O        1.70298000       4.46485000       4.19970000      -1.21103397      -0.50474426      -0.41082710
O        4.19231000       1.32346000       4.38607000       1.29078945       1.88026529      -0.81397119
O        4.20571000       4.48068000       4.26235000       0.82391197      -0.66270136       0.15739270
O        1.67317000       1.49393000       4.25937000      -1.22220550       0.13532728      -0.87933898
O        4.61771000       1.35502000       8.40266000      -1.10947677       1.26577849      -0.38557302
O        1.28949000       4.45618000       0.22345000      -0.21558286      -0.43707854      -1.18229538
O        1.34189000       1.38895000       0.04036000      -0.69266986       0.75454790       0.33397382
O        4.45096000       4.48630000       8.27000000      -0.09292274      -1.13281878       1.58176992
Zn       4.43122000       1.43151000       2.23880000       0.18600941       0.03982686      -0.41394096
Zn       1.56463000       4.36128000       6.55911000       1.05538350       0.57807557      -0.43222935
Zn       1.51181000       1.47482000       2.05656000       0.28595541      -0.14135189       0.21102329
Zn       4.58216000       4.31722000       6.27355000      -0.64240336       0.69221136      -0.65425012
Zn       0.04710000       1.55646000       5.20236000      -0.33138784      -0.80758106       1.49318314
Zn       5.63172000       4.65254000       3.00613000       0.61890637      -2.07153770       0.91010544
Zn       2.98833000       4.37026000       1.22289000       0.11370379       0.85477200      -0.42927052
Zn       2.82150000       1.58172000       7.42954000       1.01161425      -0.65055230      -1.14835840
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.15741894 magmom=7.9999086 free_energy=-158.17192277 stress="-0.017052207175734618 -0.009351441161660971 0.01343440585798367 -0.009351441161660971 -0.031888095848315104 0.014847002622046999 0.01343440585798367 0.014847002622046999 -0.04549838310185883" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73349000       5.86974000       0.05669000       1.15697198       0.41676275      -2.17884040
Cr       0.09572000       2.91154000       8.45993000      -2.03224068      -0.16897550       0.39768497
Cr       2.85343000       3.06880000       4.15922000       0.28759637      -2.04888800       1.56654349
Cr       2.93225000       5.84155000       4.30520000      -0.74748991       1.90338872      -0.65774920
O        0.09715000       0.19782000       1.90530000      -0.58629776      -0.57250153       0.01006418
O        0.20633000       5.74834000       6.48802000      -0.36234058      -0.29798198       0.64660973
O        5.73520000       2.93098000       1.81100000       0.57821417       1.01152381       0.97213951
O        0.13638000       2.82389000       6.60492000      -0.42345285       1.26514108       0.04721790
O        2.94183000       3.07108000       6.20950000       1.26188234      -1.39532396      -1.08707874
O        2.99683000       2.88602000       2.34746000      -0.29575875      -0.88985396      -0.39215260
O        3.10813000       5.79703000       6.08658000      -0.62612974       0.80046704       1.57967742
O        3.07858000       0.00208000       2.43245000      -0.20455518       0.40921940      -1.24259990
O        1.62416000       4.39558000       4.01449000      -0.40466646       0.88048669       0.64342005
O        4.23476000       1.38061000       4.24066000       0.24186262       0.88888903       0.46441075
O        4.24513000       4.43320000       4.26152000       0.29772536      -0.56057166       0.14022748
O        1.64204000       1.57956000       4.28462000      -0.08130064      -1.03612523      -0.80633884
O        4.57841000       1.47133000       8.42474000      -0.44006410      -0.30777580      -0.06594632
O        1.27742000       4.33836000       8.47424000       0.79805404       0.85188171       1.07845567
O        1.32189000       1.47824000       0.21730000       0.76169766      -0.39047603      -1.83412833
O        4.45589000       4.42098000       8.42275000       0.53238950      -0.09310513      -0.03489472
Zn       4.49604000       1.52121000       2.26421000      -0.57509717      -0.12415061      -0.59466708
Zn       1.68908000       4.35283000       6.48219000      -2.09176973       1.71306010       0.33626831
Zn       1.51565000       1.45754000       2.17235000       0.92837991       0.57712122       0.71570973
Zn       4.55031000       4.31682000       6.25517000       0.97154964       0.19896550       0.96948233
Zn       0.00769000       1.48074000       5.29226000      -0.30725365      -1.04986185       0.26459311
Zn       5.53964000       4.71510000       2.96266000       0.86595636      -2.24554087       0.27100696
Zn       2.93161000       4.36541000       1.21527000      -0.07321737       0.93988217      -1.16534072
Zn       2.78978000       1.53785000       7.38592000       0.56935463      -0.67565713      -0.04377475
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.30277369 magmom=8.0000323 free_energy=-157.32387844 stress="0.00019784346861941179 -0.010105530189246913 0.0074294713862797625 -0.010105530189246913 -0.022389414247031312 0.008699616496114086 0.0074294713862797625 0.008699616496114086 -0.038759880504929664" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78591000       5.88552000       8.47929000       0.42619833      -0.41710709       0.63317705
Cr       0.04674000       2.85061000       8.47288000      -0.42363117       1.60088423       1.21847737
Cr       2.81504000       3.09354000       4.22439000       0.35015737      -3.14370294      -0.37275339
Cr       2.91324000       5.79066000       4.19262000       0.55873405       2.33588619      -0.15381061
O        0.08299000       0.21984000       1.83458000       0.05945582       0.16149788       0.66514959
O        0.14164000       5.78329000       6.67876000       0.15715021      -0.08881266      -1.60267809
O        5.85941000       3.10569000       2.03393000       0.49941955      -2.44579575      -1.87050938
O        0.03121000       2.89573000       6.67820000       0.23128826       0.47823080      -1.49466276
O        3.05905000       2.97266000       6.28547000      -0.68711484       1.25385806      -1.57528496
O        2.87281000       2.81235000       2.24118000       0.94860881       1.20694544       0.56354607
O        3.15097000       5.86757000       6.13628000      -0.33886768      -0.70976921      -0.15927093
O        3.12490000       0.07250000       2.20466000      -0.01803003       0.05428501       1.04545992
O        1.50544000       4.46677000       3.95297000       0.76362281       0.17362203       1.36060041
O        4.37474000       1.69598000       4.18248000      -0.93041864      -1.38717493       0.82931575
O        4.27383000       4.26347000       4.29768000      -0.35324453       1.90149221      -0.08061987
O        1.66527000       1.48148000       4.20905000      -0.43100932      -0.41206258       2.11766743
O        4.50952000       1.54268000       8.43130000       0.43685629      -1.08703933       0.58361214
O        1.33014000       4.33115000       8.39027000       0.38238813       0.88120080       0.78173357
O        1.32933000       1.56037000       0.06696000      -0.29066045      -1.18697233       0.16567861
O        4.67573000       4.38374000       0.17768000      -0.57084836       0.57704377      -0.66916769
Zn       4.54300000       1.62278000       2.25212000      -0.46334518       0.02517579      -1.03436731
Zn       1.74501000       4.42546000       6.39912000      -1.00230478       0.06749813       0.80332120
Zn       1.56221000       1.46186000       2.33169000      -1.16951361      -0.39155996      -2.23319595
Zn       4.55984000       4.33203000       6.28091000       0.24652210       0.04293725       0.57043378
Zn       5.81853000       1.33204000       5.42960000       0.07357443       0.74536204      -0.43723751
Zn       5.49071000       4.65690000       2.93378000       0.93318650       0.28469399       0.30424657
Zn       2.85302000       4.41063000       1.14834000      -0.11098949      -0.22240763      -0.55040386
Zn       2.79691000       1.44011000       7.32115000       0.72281541      -0.29820923       0.59154285
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.01272068 magmom=8.0000232 free_energy=-157.01417725 stress="-0.03288150712977874 0.013332411509870912 -0.008685953570494143 0.013332411509870912 -0.048293851948335714 0.004736946883053657 -0.008685953570494143 0.004736946883053657 -0.04104905048306145" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86652000       5.90550000       8.45461000       1.78236124      -0.10966694       0.62136236
Cr       5.83918000       2.85156000       0.06052000       1.44893152       0.91587621      -1.94957033
Cr       2.81952000       2.94906000       4.26995000       0.54511909       0.53491117      -0.29139612
Cr       2.91014000       5.86062000       4.04909000       1.16851411       1.01190788       2.38203078
O        0.07059000       0.19571000       1.82849000       0.42524546       0.37334099       1.75334910
O        0.08185000       5.75763000       6.62702000       0.36711715      -1.29984097       0.13897811
O        0.24706000       2.92077000       1.88548000      -0.50659960       0.70546822       1.03343005
O        0.00466000       3.06549000       6.62537000       0.94092934      -1.35813174       0.28303246
O        3.06076000       3.02064000       6.04313000      -0.75749532      -0.43131037       2.33400552
O        2.90827000       2.94956000       2.34141000       0.56018584      -0.10363085      -0.09214182
O        3.12811000       5.82484000       6.07850000       0.86715384      -0.24568609       0.26429342
O        3.15244000       0.12824000       2.26718000      -0.30930523      -0.26977922      -0.59566411
O        1.60378000       4.60562000       4.18826000      -1.32134229      -1.63123955      -0.32552094
O        4.27980000       1.72277000       4.29103000       0.75788219      -1.80224241      -0.98395052
O        4.13419000       4.43670000       4.29640000       1.34007298       0.03483401      -1.32980795
O        1.68641000       1.29382000       4.48036000      -1.21366043       1.49806537      -0.94282444
O        4.59093000       1.43068000       8.49077000      -1.13799914       0.89101810      -0.44594405
O        1.35853000       4.47325000       8.44107000      -0.45785883      -0.51479920      -1.14229185
O        1.26161000       1.47817000       8.37617000       0.58681082      -0.71149298       0.37197603
O        4.84213000       4.45817000       0.26974000      -3.45034034      -0.40839873      -0.15385179
Zn       4.56758000       1.73343000       2.19555000      -0.63232017      -0.73160996       0.40464694
Zn       1.73492000       4.51487000       6.34651000      -1.50374015      -0.65513702       0.72084071
Zn       1.56083000       1.46031000       2.40048000      -0.76183818      -0.10783305      -1.26893030
Zn       4.58344000       4.35744000       6.34366000      -1.13166604       0.56248799      -0.62206077
Zn       5.74100000       1.21754000       5.54725000      -0.45118911       3.20934372      -1.84911797
Zn       5.49785000       4.58041000       2.89897000       0.90238096      -0.48742335       0.32205129
Zn       2.77300000       4.45591000       1.06196000       1.57596584       0.04151595       1.20817055
Zn       2.84150000       1.32944000       7.27785000       0.36668446       1.08945280       0.15490563
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.84103013 magmom=8.0005852 free_energy=-156.85587734 stress="-0.03386066517617232 0.012181435546260095 -0.008925042753938055 0.012181435546260095 -0.03553631781343242 0.0030943791312623807 -0.008925042753938055 0.0030943791312623807 -0.022958606880453116" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10627000       0.02607000       0.01618000      -2.55204762      -0.24379152       0.76625801
Cr       5.83473000       2.92036000       0.01720000       0.33906613       0.29689131      -1.63546161
Cr       2.86790000       2.82325000       4.30642000      -0.51174619       2.83200716       0.38026923
Cr       2.93177000       0.04014000       4.05291000      -0.60172977      -2.34271880       2.34296135
O        0.13433000       0.19584000       2.03609000      -0.62712892      -0.31738147      -1.41417418
O        0.08882000       5.58437000       6.55559000      -0.40500696       2.01441655       0.61376618
O        0.36520000       2.82778000       1.87623000      -1.20327432       1.90559018       0.67750688
O        0.11312000       2.96408000       6.60211000      -1.07238592      -0.21861991      -0.15256821
O        2.91869000       3.01590000       6.16784000       1.19251552      -0.00579505       0.65452418
O        3.06081000       3.08084000       2.42194000      -0.46450450      -0.99286155      -0.22565202
O        3.23144000       5.75375000       6.05208000      -0.50253932       0.66055932       0.53437445
O        3.09484000       0.14752000       2.27784000      -0.81146798       0.60640561      -1.00790750
O        1.63485000       4.51843000       4.31870000      -0.20848766      -0.39094702      -1.21006545
O        4.22193000       1.44598000       4.24620000       0.90060206       0.75629317      -0.26737847
O        4.19504000       4.62432000       4.09334000       0.29724822      -1.91464210       1.38516615
O        1.60753000       1.36910000       4.59543000       0.24404061       0.34791012      -1.56535176
O        4.52702000       1.40254000       8.48705000       0.34588490       0.56023030       0.17073018
O        1.30131000       4.53992000       8.35860000       0.87765997      -1.63505622       0.96472550
O        1.26713000       1.37076000       8.29258000       0.65690810       0.78430961       0.37956275
O        4.55140000       4.40521000       0.26548000       1.21978591       0.08640492      -0.88567637
Zn       4.56004000       1.80671000       2.15008000      -0.35919493      -1.32089307      -0.16712135
Zn       1.65508000       4.55470000       6.33642000       0.12269756      -1.15401945      -0.25299779
Zn       1.52318000       1.45175000       2.39627000       0.88563931       0.01840254      -0.22848223
Zn       4.55300000       4.38734000       6.37803000      -0.92442374      -1.68293752      -0.42134139
Zn       5.65247000       1.26421000       5.58373000       0.30436281       1.04137636      -0.45410472
Zn       5.55654000       4.48668000       2.87877000       1.71960399      -0.53624375      -0.17387082
Zn       2.76565000       4.49055000       1.03415000       0.61443782      -0.08931532       0.86706995
Zn       2.90944000       1.28393000       7.24499000       0.52348492       0.93442561       0.32523905
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.44963774 magmom=8.0000055 free_energy=-157.45328713 stress="-0.019744239529724636 0.005469147924293566 -0.0045722504091603835 0.005469147924293566 -0.04603713801114529 -0.01744845521840235 -0.0045722504091603835 -0.01744845521840235 -0.025301922892719823" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11027000       0.04925000       0.10797000      -0.83882622       0.12155565      -0.97369144
Cr       5.85220000       2.99812000       8.35864000       0.04854166      -1.80260975       3.11551155
Cr       2.89703000       2.85252000       4.36447000       1.13882758       1.55689190      -0.81088598
Cr       2.93647000       5.89572000       4.19981000       0.31470817      -1.38422678      -1.02902147
O        0.07828000       0.15295000       1.96560000      -0.72431013       0.08830618      -0.17302445
O        0.03442000       5.75448000       6.66662000      -0.00366732      -0.54418216      -0.27838114
O        0.25302000       3.01413000       1.89761000       0.83648716      -3.60874191      -2.04962524
O        0.04563000       2.82547000       6.63718000       0.30035834       2.02485192      -1.86620271
O        2.98624000       2.99587000       6.34981000       0.02692694       0.69037095      -1.63171760
O        3.09588000       2.98504000       2.47895000      -1.04002228       0.33883744      -0.40737504
O        3.21431000       5.81501000       6.09387000      -1.17062551      -0.77419110      -0.48104496
O        2.89086000       0.23629000       2.18792000       1.04710725      -1.38599036       0.81014616
O        1.72539000       4.34434000       4.18475000      -1.04951574       1.33749587       0.68081723
O        4.28094000       1.32770000       4.15276000       0.06109707       1.08149076       0.53048028
O        4.24871000       4.48576000       4.14930000       0.52451427      -0.81869467       0.94005661
O        1.61056000       1.56258000       4.37741000      -0.47769565      -1.10731522       0.53158668
O        4.59530000       1.51265000       0.00742000       0.03503730      -0.47266161       0.25456082
O        1.27276000       4.35882000       8.43588000       0.92936490       1.17037320      -0.32196209
O        1.34520000       1.41007000       8.36622000      -0.11806869       0.19725579       0.59368532
O        4.50844000       4.28162000       0.07527000       0.57967058       1.11296019      -0.04716813
Zn       4.53031000       1.80824000       2.09039000       0.04390960      -1.56335628      -0.25669691
Zn       1.56692000       4.53270000       6.32194000      -0.04965626      -0.47925470       0.07986174
Zn       1.51797000       1.45870000       2.36337000      -1.02243395       1.74325404      -1.11291355
Zn       4.47367000       4.34011000       6.39137000       0.33604559       0.02342265      -0.30755176
Zn       5.57438000       1.38081000       5.58622000       0.33181835      -1.06488095      -1.46059864
Zn       5.69796000       4.37883000       2.86355000      -0.42584646       2.59969014       2.69588069
Zn       2.80213000       4.51367000       1.06692000       0.54016656      -0.37291216       1.03130367
Zn       2.99928000       1.29724000       7.23460000      -0.17391312       1.29226096       1.94397035
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.66525737 magmom=8.0000253 free_energy=-157.67839264 stress="-0.023492574065402314 -0.00897555357087882 -0.0085498048293578 -0.00897555357087882 -0.03679877088742001 -0.006417176306608606 -0.0085498048293578 -0.006417176306608606 -0.0572970438516088" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06786000       0.08491000       0.12071000       1.09421218      -1.46534877      -2.49703411
Cr       0.01826000       2.98723000       8.33652000       1.58593771      -0.48615000       0.24571383
Cr       2.95661000       2.95803000       4.37072000      -0.64519801      -2.78810560      -1.85598099
Cr       2.97297000       5.78113000       4.27278000       0.07907186       2.63523503      -2.71568388
O        5.75854000       0.06786000       1.86593000      -0.13219889      -0.54404658       2.10086193
O        5.83586000       5.90634000       6.74895000       0.22637022      -0.63752172      -1.25331474
O        0.17798000       2.77856000       1.66487000      -0.49929316       2.28511562       2.65345704
O        0.01673000       3.04592000       6.47720000       1.13378929      -0.20309478       0.02106250
O        3.03608000       3.01614000       6.23632000      -1.36161202      -1.19256651       0.29200113
O        2.94850000       2.92022000       2.44093000       0.94264667       0.67924669      -0.84270998
O        2.94156000       5.78212000       6.11258000       0.33685800       0.18066511       1.30206191
O        2.86926000       0.08797000       2.28773000       0.46565601       0.48717702       0.87412522
O        1.70298000       4.34971000       4.14766000      -1.56021104       0.54002316       0.60117822
O        4.31800000       1.43898000       4.14263000      -1.22795217      -0.26498025      -0.08706679
O        4.31136000       4.26783000       4.37819000       1.04295606       1.24751189      -1.60644303
O        1.59293000       1.55606000       4.26417000       0.32937888      -0.65740612       0.94844175
O        4.71665000       1.53427000       0.01431000      -2.40724412      -0.32549917      -0.97866354
O        1.32292000       4.34952000       0.00608000       0.45703765       1.21420589      -0.51893445
O        1.37226000       1.45643000       0.05028000       0.68323651      -0.35436734      -1.08364426
O        4.64274000       4.34921000       8.38083000      -1.33427853       1.07172060       1.73057902
Zn       4.48143000       1.72764000       2.02877000      -1.53153403      -1.15381126       1.14691675
Zn       1.48024000       4.48088000       6.30349000      -0.80214178      -0.08258721       0.50995694
Zn       1.48790000       1.54010000       2.27492000       0.57529239      -0.81668214      -0.23278796
Zn       4.40821000       4.29434000       6.39216000       0.68987677       2.14613207       0.39076511
Zn       5.52591000       1.45248000       5.52144000       1.79281796      -0.48148229      -0.23068390
Zn       5.84674000       4.34969000       2.94524000       0.19415441      -0.18205897       0.61000596
Zn       2.86738000       4.51384000       1.16389000       0.51675198      -1.07261052      -0.28402042
Zn       3.07839000       1.37692000       7.30991000      -0.64438078       0.22128619       0.75984074
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.01373233 magmom=8.0005945 free_energy=-158.02940905 stress="-0.010484462269591995 -0.00882660921174765 -0.012644607402824488 -0.00882660921174765 -0.018954730618173807 -0.004159252321802448 -0.012644607402824488 -0.004159252321802448 -0.026387066726070656" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07540000       0.05977000       0.00715000      -0.43510999      -0.84056091       0.97129181
Cr       0.13140000       2.96126000       8.36950000      -0.82385334       0.85727411       0.78694569
Cr       2.97200000       2.94368000       4.27490000      -1.50856928      -0.42824409      -0.11866144
Cr       2.99563000       5.79412000       4.22279000      -0.89384521       1.12077938       3.16119682
O        5.61595000       5.86340000       1.96755000       1.01229558       1.48631626      -1.25536476
O        5.80922000       0.00525000       6.67337000      -0.08477412       0.00033166      -0.81941259
O        0.01608000       2.87170000       1.81474000       0.18560146      -0.27169732       0.40262596
O        0.12370000       3.15677000       6.37296000      -1.75882030      -1.98253384       0.87618190
O        2.87241000       2.87979000       6.10832000       0.62899523       0.93494643       0.47178157
O        2.93895000       2.95558000       2.30781000       0.06498445      -0.93071645       0.83151048
O        2.77658000       5.77863000       6.22061000       1.33764876      -0.14113582      -0.81487757
O        2.97387000       5.90340000       2.52615000      -0.47197136       0.57472083      -3.25951347
O        1.55584000       4.46757000       4.23309000       1.67948175      -0.77446105       0.36086532
O        4.12255000       1.48302000       4.15642000       2.08333008      -0.67264760       0.59362757
O        4.44461000       4.29541000       4.31641000      -1.87117786       0.64563232       0.04614976
O        1.66253000       1.40201000       4.33612000      -0.62934730       0.30307584      -0.92643715
O        4.58076000       1.48265000       8.39830000       2.00402067       0.68290564       1.60096896
O        1.38657000       4.55875000       8.46775000       0.21423069      -0.65859853       0.29681481
O        1.43434000       1.41887000       0.03496000      -0.31071984       0.32724240       0.16649210
O        4.59766000       4.54267000       0.01014000      -0.17007483      -1.02275853      -0.54508458
Zn       4.37605000       1.60400000       2.02192000       0.29814169      -0.61648415      -0.00314719
Zn       1.38722000       4.44210000       6.30722000       1.39641394       1.36945459      -0.09827178
Zn       1.47776000       1.58713000       2.18657000      -0.46107422      -0.73992448       0.29886307
Zn       4.37513000       4.34286000       6.40854000      -0.45238322       0.63173656       0.41531631
Zn       5.56887000       1.48746000       5.44237000       1.37611226       0.04382050      -0.38721823
Zn       0.09065000       4.32514000       3.05285000      -0.53838426       0.28294880      -0.08783949
Zn       2.95181000       4.47192000       1.23603000       0.32135538       0.54077070      -1.67279921
Zn       3.10060000       1.45615000       7.40738000      -2.19250680      -0.72219327      -1.29200465
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.11529912 magmom=8.0011625 free_energy=-159.1275706 stress="-0.015731994233828234 9.33710354138754e-05 -0.004954390119633932 9.33710354138754e-05 -0.025226303383342943 -0.005096250740397773 -0.004954390119633932 -0.005096250740397773 -0.026045549915191972" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04923000       5.89899000       8.45043000      -0.03022018       1.21539513       0.47078612
Cr       0.18279000       2.98308000       8.44510000      -1.59213106       0.40372788       1.17850858
Cr       2.91092000       2.90389000       4.19518000       0.75289744      -0.11712859       1.40420672
Cr       2.95674000       5.85873000       4.29602000       0.52025986       0.59957294      -0.65214212
O        5.76745000       0.11389000       1.79954000       1.02047179      -0.46868519       1.38427454
O        5.79714000       5.89664000       6.54265000       0.15831762      -0.75614521       0.20188285
O        5.79660000       2.94439000       1.91620000       0.75051990      -0.67525241      -0.23194098
O        5.84943000       2.93836000       6.58190000       0.27678467       1.60646297      -0.38875941
O        2.84442000       2.92492000       6.05764000       0.38884062       0.47416367       1.15980918
O        2.94963000       2.85719000       2.32629000      -0.39915993       0.46632088      -0.56845939
O        2.92992000       5.79050000       6.16454000      -0.25616998       0.53405784       0.81853744
O        2.96751000       0.04444000       2.35311000      -0.72265591       0.46558700       0.27636025
O        1.70956000       4.43498000       4.31779000      -1.81621728      -0.72149466      -0.92559343
O        4.17173000       1.42953000       4.27732000       0.62184864       0.45758523      -0.87505134
O        4.23224000       4.44174000       4.21037000       0.59020199      -0.57003510      -0.07305759
O        1.66703000       1.34481000       4.24868000      -1.16187966       0.77546376      -0.08674991
O        4.76162000       1.56907000       0.00629000      -1.78944560      -0.46877645      -0.73593899
O        1.36722000       4.59163000       0.01725000       0.65429034      -1.30078138      -0.13196321
O        1.38409000       1.47645000       0.00870000       0.96474373       0.06184941      -0.01824147
O        4.60405000       4.49942000       0.03686000      -0.10487646      -0.74558321      -0.89761077
Zn       4.29505000       1.46538000       2.02435000       1.10174074      -0.07108232       0.09047889
Zn       1.35950000       4.45834000       6.30837000       0.19196373      -0.12709919       0.16869085
Zn       1.45039000       1.57532000       2.13020000      -0.86501366      -1.11578013      -0.18808560
Zn       4.32295000       4.42021000       6.44335000       0.22197703      -0.54204080       0.14406532
Zn       5.68388000       1.50930000       5.35869000       1.21378013      -0.46888034      -0.11164084
Zn       0.16890000       4.33340000       3.14793000      -0.94714281       1.28772467      -0.16332561
Zn       3.04454000       4.44925000       1.22551000       0.07823929      -0.01605247      -0.71578413
Zn       3.03180000       1.48973000       7.43205000       0.17803502      -0.18309392      -0.53325593
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.39876386 magmom=7.9994933 free_energy=-158.41771942 stress="-0.031190279923725125 0.0023086957405189473 -0.0031180921473598377 0.0023086957405189473 -0.01931802701910953 0.0015503780468096569 -0.0031180921473598377 0.0015503780468096569 -0.032519956391564395" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00630000       5.87400000       8.44726000       1.23654731       1.57453711      -0.21814345
Cr       0.14491000       3.01876000       0.07714000      -0.28496927      -0.86048141      -0.90416492
Cr       2.89151000       2.86435000       4.20390000       0.93164521       1.19285004       0.68661875
Cr       2.93366000       0.04005000       4.34705000      -0.18253119      -1.19414131      -1.63508468
O        0.20181000       0.14861000       1.80189000      -2.30254599      -2.15252048       1.40927021
O        5.84670000       5.77537000       6.50035000      -0.12631378       0.58070863      -0.21764476
O        5.83333000       2.89157000       1.90155000      -0.31927073       0.42174604       1.05601972
O        5.73353000       2.96653000       6.77160000       0.64902966       0.00413494      -2.37310551
O        2.90637000       3.07466000       6.16159000      -0.44548100      -0.16332759       0.18920095
O        2.88660000       2.83838000       2.31654000       0.05566179       0.09723122      -0.73437659
O        3.04027000       0.01522000       6.19607000      -1.13999993      -0.10723869       0.26628415
O        2.81349000       0.13431000       2.19123000       0.43882409      -0.84053451       1.01254573
O        1.66466000       4.33450000       4.25100000      -0.28601258       1.10431442       1.07048353
O        4.24928000       1.42631000       4.26051000      -0.13742679       0.32202360      -0.65335016
O        4.09540000       4.46771000       4.10537000       1.44362464      -0.04574356      -0.10212858
O        1.50538000       1.44936000       4.15592000       1.03696465      -0.35244592       0.53273044
O        4.70462000       1.56281000       0.01698000      -1.33386801      -1.15113940      -0.05949057
O        1.40041000       4.37848000       0.05466000       0.07644886       0.55470607      -0.31397429
O        1.38612000       1.58485000       8.45438000      -0.04174371      -0.86183975       0.13912728
O        4.64697000       4.36787000       8.43148000      -0.96978676       1.06459750       1.44021127
Zn       4.27965000       1.33342000       2.02550000       1.17934023       0.82363074      -0.00601231
Zn       1.35479000       4.46905000       6.31932000       0.86842130      -0.88905618      -0.00822245
Zn       1.39138000       1.51666000       2.07824000       1.26982224       0.82594334       0.08125905
Zn       4.27948000       4.46366000       6.47461000       0.54054561      -0.79973423      -0.45932865
Zn       5.86598000       1.50950000       5.28501000      -0.33350393      -0.03904201       1.46924670
Zn       0.18359000       4.40738000       3.21924000      -2.09277871       0.45416550      -1.58917669
Zn       3.13590000       4.43068000       1.17853000      -0.55523205      -0.28320946       0.01240610
Zn       2.96503000       1.51423000       7.41401000       0.82458885       0.71986535      -0.09120026
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.24110612 magmom=7.9999625 free_energy=-158.26006601 stress="-0.02403865373517252 0.0017557164256930843 0.007695386856814632 0.0017557164256930843 -0.019653548049076614 0.009747608888589271 0.007695386856814632 0.009747608888589271 -0.020241785311913098" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01568000       0.01576000       8.46088000       0.60172987      -0.83633532      -0.07887651
Cr       0.08288000       3.01093000       0.15723000      -0.82976216      -0.22413706      -2.00919630
Cr       2.93850000       2.90404000       4.24482000       0.39408923       2.78907928      -0.97363902
Cr       2.91879000       0.08113000       4.28650000       0.02654315      -2.02128533      -1.20331266
O        0.07960000       5.71472000       1.93367000      -0.38417085       3.82556717      -2.10430748
O        0.01393000       5.80412000       6.53093000      -0.44973922       0.45115793      -0.41905184
O        5.81675000       2.93086000       1.95744000      -0.23146217      -1.08235058       0.18717452
O        5.77685000       3.03186000       6.60480000      -0.24958107      -0.32711146       0.05566366
O        2.87658000       3.14727000       6.21897000       0.14664993      -0.88700865      -0.52133320
O        2.84125000       2.89022000       2.31284000       0.13645012      -0.58128694       0.03215052
O        2.89972000       0.12420000       6.15850000       0.15330716      -1.24166764      -0.17276826
O        2.75318000       0.03928000       2.30427000       0.37761404      -0.09303328       0.12306023
O        1.63129000       4.39646000       4.35353000      -0.22954153       0.55703658      -0.44773139
O        4.19607000       1.49933000       4.11047000       1.58603329      -0.37571872       0.76728088
O        4.17381000       4.43158000       4.03406000      -0.23554107       0.00538196       1.31401915
O        1.60893000       1.55931000       4.15910000       0.09914592      -0.51283694       0.00532983
O        4.45103000       1.26783000       0.00699000       0.68772215       1.27640700       0.73850931
O        1.40637000       4.23716000       0.02949000       0.25177474       1.32227536      -0.15474092
O        1.25177000       1.56145000       8.40133000       0.56684236      -0.84925253       0.68452099
O        4.64276000       4.44471000       0.05322000       0.34408693      -0.33612802      -1.11903342
Zn       4.32630000       1.22299000       2.02441000       0.12021636       0.74289388       0.24790162
Zn       1.39233000       4.43352000       6.33759000      -0.29180841      -0.10461201       0.38458672
Zn       1.37535000       1.47264000       2.02895000       0.36173176      -0.20719139       0.30012881
Zn       4.26639000       4.47077000       6.47770000       1.00606508       0.33700740      -0.17912245
Zn       0.16994000       1.50915000       5.30706000      -1.85671197       0.18090251       1.48119714
Zn       0.08085000       4.51282000       3.21194000      -0.07540251      -2.05842300       1.70217751
Zn       3.19570000       4.40146000       1.14666000      -1.96258451      -0.09195283       1.20714216
Zn       2.93375000       1.58246000       7.37878000      -0.06369661       0.34262262       0.15227040
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.39768686 magmom=8.0002047 free_energy=-156.41437937 stress="-0.029742510277179054 0.0007877435131775954 0.008156568776714983 0.0007877435131775954 -0.05227365375496559 0.0047092019394420065 0.008156568776714983 0.0047092019394420065 -0.06333779301393735" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03517000       0.03022000       8.46053000      -0.85891402      -2.18756116      -1.81478456
Cr       5.86658000       2.99358000       0.12713000       0.01773141      -0.26800096      -2.05483500
Cr       3.02632000       3.08599000       4.21659000      -0.70619673      -2.82005767      -0.69246011
Cr       2.92735000       0.02552000       4.16972000       1.41718179       2.16363413       2.89775010
O        5.68361000       5.87035000       1.73941000       3.05465125      -2.09200887       3.15915739
O        5.84359000       0.04284000       6.63140000      -0.08449739      -1.17777860      -1.07302771
O        5.73364000       2.81687000       1.94811000       0.38127211       0.34377316       0.97738838
O        5.81160000       3.04412000       6.46205000      -0.34557010       0.64625796       1.22884240
O        2.88049000       3.04565000       6.13689000       0.38752477       0.80093966      -0.47160267
O        2.83643000       2.86795000       2.35791000       0.38339734      -0.09175339      -0.60110641
O        2.77053000       0.01312000       5.98778000       0.97329447       0.22513846       2.28882518
O        2.79351000       5.77116000       2.45597000      -0.55766647       0.62981681      -3.55575029
O        1.64034000       4.56492000       4.36577000      -1.62945967      -1.25026891      -1.34955771
O        4.33066000       1.52227000       4.12344000       0.05765310      -0.50213493       0.42058428
O        4.20151000       4.47773000       4.23567000       1.18938472       0.35527195       0.20068567
O        1.81927000       1.55090000       4.16608000      -2.26683925       0.28359903       0.08310266
O        4.33300000       1.09649000       0.07827000      -0.78296062       2.35064751      -1.00492885
O        1.37885000       4.32327000       8.48957000       0.50414364       0.56360511       0.21511384
O        1.09454000       1.42274000       8.44179000       3.35193728       1.73971021       0.08337683
O        4.72124000       4.47598000       0.00504000      -2.33576306      -0.94721643      -0.36181175
Zn       4.38510000       1.14304000       2.04645000      -2.49634198       3.34442783       1.60046757
Zn       1.42574000       4.37651000       6.38367000      -0.69497818       0.66105896       0.35311436
Zn       1.39012000       1.42415000       1.99982000       0.54676895       0.41917175       1.23307741
Zn       4.30423000       4.49087000       6.45529000       0.37511320       0.28854714      -0.18162334
Zn       0.29232000       1.51952000       5.42335000      -0.67154606      -0.12740219      -0.88658833
Zn       5.81327000       4.55862000       3.24322000       1.31029945      -0.93532522      -0.72707314
Zn       3.16293000       4.35877000       1.17572000      -0.81333903      -0.22679305      -0.58183909
Zn       2.91016000       1.67876000       7.33433000       0.29371908      -2.18929830       0.61550290
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.82747007 magmom=8.0003692 free_energy=-156.8426457 stress="0.001676584569470707 0.017866641135798556 0.010871258813714927 0.017866641135798556 -0.005838018567097544 0.006572930314475352 0.010871258813714927 0.006572930314475352 -0.049797300837008944" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00153000       5.84400000       8.37860000      -0.21246616       1.23693861       2.73771858
Cr       5.77723000       2.95528000       0.02067000       0.71757454      -1.68069422       0.98526940
Cr       3.07838000       3.15180000       4.12445000      -1.25715804      -2.28534151       0.65865379
Cr       2.98199000       0.05377000       4.17702000      -0.67304759       1.23634870       1.12944199
O        0.06041000       5.87141000       1.87640000      -1.14958623       0.47728062      -0.86468185
O        5.76256000       0.02972000       6.61792000       0.51267122       0.06607282      -1.00450983
O        5.70242000       2.78286000       1.89743000       0.22906860       0.60478990       0.19262412
O        5.80078000       3.12203000       6.59529000       0.78479180      -1.00375464      -0.61912149
O        3.00019000       3.04906000       5.94790000      -0.76476734       0.11205318       1.68806665
O        2.91966000       2.80425000       2.33279000       0.18835052      -0.36437632      -0.68161541
O        2.82339000       5.82559000       6.10973000      -0.53729902       0.37951073       0.04436732
O        2.79472000       5.77980000       2.21767000       1.07552247       1.53517639       1.66406661
O        1.48141000       4.55208000       4.10106000       2.86932777      -0.50834064       1.54492199
O        4.43629000       1.46234000       4.26481000      -1.25603962      -0.07972295      -0.43475859
O        4.35193000       4.62272000       4.51181000      -0.72544024      -0.85123140      -2.63217626
O        1.73197000       1.50267000       4.19419000       0.11650525       0.70518627      -0.60327635
O        4.24296000       1.34040000       0.01683000       3.09536523       0.10144896       0.84121561
O        1.31184000       4.50572000       0.02506000      -0.20125166      -0.86181489      -0.28353178
O        1.37435000       1.56966000       8.46833000      -1.90951274      -0.46468243      -0.09599685
O        4.48219000       4.27523000       8.35653000      -0.37222038       1.40043975       1.06568957
Zn       4.34199000       1.20741000       2.14695000       0.42327049       0.74649842      -0.52688931
Zn       1.42968000       4.34336000       6.44993000       0.88457977       0.68367727      -0.97854599
Zn       1.43705000       1.38822000       2.03007000      -0.10882797       0.42112059       0.44654712
Zn       4.36880000       4.52776000       6.41161000      -0.75209146       0.04165221       0.29544115
Zn       0.37951000       1.53263000       5.52639000      -1.00016750       0.24218420      -0.67010268
Zn       5.71239000       4.54365000       3.25399000       0.73016474      -0.79190631      -1.59013703
Zn       3.06473000       4.28459000       1.18524000      -0.53264330      -0.16718013      -1.35875798
Zn       2.89271000       1.68617000       7.29729000      -0.17467317      -0.93133319      -0.94992250
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.71134912 magmom=7.9998692 free_energy=-156.72665693 stress="-0.0444363936071236 -0.0024563017827803272 0.014481885641555857 -0.0024563017827803272 -0.05304675486249612 0.0038410369182188984 0.014481885641555857 0.0038410369182188984 -0.05380775484475226" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82899000       5.82024000       8.42305000      -0.23834565       1.47416799       1.42407860
Cr       5.73237000       2.83791000       8.48730000       2.97330525       5.00827430       0.60914091
Cr       3.03313000       3.08768000       4.07554000      -0.56391742      -0.89065997       1.88263316
Cr       2.98557000       0.13399000       4.26828000      -0.18229966      -1.29817409       0.23128227
O        0.19315000       5.85864000       1.88406000      -1.90351172       0.89512217       0.09312223
O        5.81173000       5.89524000       6.52634000       0.43298678      -0.41541775      -0.00111569
O        5.76072000       2.92714000       1.78345000       0.51151125       0.05197029       2.31643296
O        0.02148000       3.02946000       6.67925000      -0.09426531       0.84368240      -1.60013997
O        2.99032000       3.09050000       5.93819000       0.04037072      -0.34521593       1.68218044
O        3.03550000       2.73418000       2.29549000      -0.66895151       0.87391553      -0.97696913
O        2.81370000       5.85488000       6.21955000      -0.27990888       0.32044161      -0.56094118
O        2.97794000       0.09633000       2.25606000      -0.81601188      -2.42803151       0.18813788
O        1.79571000       4.38222000       4.06417000      -1.45407535       1.18891025      -0.05626330
O        4.28152000       1.44088000       4.33174000       0.65486870       1.03703596      -0.03967355
O        4.30266000       4.61212000       4.33448000      -0.33338732      -0.92746178       0.02080729
O        1.71041000       1.54322000       4.15244000      -0.96030712       0.64887210       0.22664358
O        4.65462000       1.61385000       0.00247000      -4.71131996      -5.13547438      -0.99849467
O        1.17871000       4.49338000       0.02506000       1.40072113      -1.62893271      -0.21616355
O        1.32228000       1.65996000       8.46224000       0.55350565      -1.57674286       0.06515303
O        4.28271000       4.27611000       8.38064000       2.03959710       0.79342089      -0.43028445
Zn       4.31398000       1.33023000       2.23584000       3.70776902       0.30874077      -0.90231304
Zn       1.47461000       4.35266000       6.46896000       0.44527457       0.70972501      -0.15010546
Zn       1.47559000       1.37988000       2.08042000      -0.53867962       0.63660611      -0.33800663
Zn       4.39867000       4.56607000       6.38127000      -0.52120117      -0.63895221      -0.19738906
Zn       0.41165000       1.55503000       5.58833000      -0.49461345      -0.43728303      -1.22472109
Zn       5.67881000       4.48490000       3.17455000       2.11458333      -0.49229448      -1.48312961
Zn       2.92456000       4.21653000       1.14181000      -1.25753233       1.57752430       0.03656407
Zn       2.88037000       1.62696000       7.23098000       0.14383484      -0.15376898       0.39953394
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.1096273 magmom=8.0000318 free_energy=-158.11589152 stress="-0.026224765112987474 -4.0357323381559615e-05 0.005871359192161295 -4.0357323381559615e-05 -0.04196631697598168 0.0038965987825254384 0.005871359192161295 0.0038965987825254384 -0.03410533016186177" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78441000       5.84945000       0.03554000       0.78640130       0.39943554      -2.04535130
Cr       5.79108000       2.90556000       0.02813000      -0.13145586      -0.11381610      -1.14441298
Cr       2.97125000       2.97520000       4.12761000       0.07613018       1.96974828       0.85314354
Cr       2.96142000       0.14093000       4.34701000       0.18681960      -1.94751480      -2.28001383
O        5.82214000       0.10579000       1.83683000       0.52662375      -0.34874911       1.82771538
O        0.07266000       5.79736000       6.54529000      -0.12948895       0.05577595      -0.13013913
O        0.00798000       3.01806000       1.89852000      -0.27519077      -2.59222271      -0.68797280
O        0.06333000       3.06830000       6.58035000      -0.76371838       0.17234752       0.44889852
O        2.94992000       3.09133000       6.16943000       0.36891640       0.81314700      -0.95738725
O        3.01391000       2.80031000       2.20212000      -0.06716547      -1.01101896       0.82789673
O        2.76879000       0.02124000       6.17223000       0.55586491      -1.04104897      -0.08228045
O        3.04835000       5.86390000       2.37736000      -0.79258649       0.94108352      -0.51937866
O        1.85691000       4.44611000       4.09017000      -2.56273460       0.21706258       0.03713056
O        4.21927000       1.56043000       4.36941000       0.65530163      -0.42016114      -0.16678890
O        4.17282000       4.45444000       4.12203000       1.79925429       0.46126458       1.46610799
O        1.61683000       1.61505000       4.15518000      -0.06382031      -0.94288394      -0.12863972
O        4.55861000       1.27506000       8.33512000      -0.80805952       1.60184643       0.27080208
O        1.20656000       4.31566000       8.49166000       0.37676723       1.17467766       0.33007045
O        1.23375000       1.49384000       8.46689000       0.59734984      -0.29012404       0.25801350
O        4.50580000       4.42775000       8.39853000      -0.83200033      -0.81522475       0.75838697
Zn       4.44086000       1.44464000       2.27321000       0.22111527      -0.05739255      -0.59943030
Zn       1.53974000       4.39910000       6.46513000      -0.60231555       0.18484186      -0.24099613
Zn       1.49037000       1.39752000       2.10983000       0.33036867      -0.10851644      -0.55373676
Zn       4.39639000       4.57166000       6.34930000       0.17183894      -0.67790972      -0.47493953
Zn       0.40127000       1.54893000       5.58472000      -1.19865530      -0.80580540      -0.10045110
Zn       5.74368000       4.41442000       3.03989000       0.54539200       1.33818053       1.10014429
Zn       2.75046000       4.24239000       1.10116000       0.96909956       1.79615596      -0.20594603
Zn       2.88539000       1.56015000       7.19084000       0.05994799       0.04682123       2.13955486
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.21571624 magmom=7.9999106 free_energy=-158.23422113 stress="-0.025323741167650425 -0.0007892393158056499 -0.001812219110119223 -0.0007892393158056499 -0.026652724846701246 0.0054618879257085215 -0.001812219110119223 0.0054618879257085215 -0.03562726668767529" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77298000       5.89343000       0.03683000       0.05068495      -0.03160440      -0.89623555
Cr       5.85158000       2.97096000       0.00295000      -0.84409049      -2.22800343      -0.68343664
Cr       2.93223000       2.95270000       4.21417000      -0.12484399       1.49838533       0.13192664
Cr       2.93715000       0.04677000       4.26743000       0.15118480      -0.64778432      -1.68088036
O        5.72685000       0.11946000       1.97025000       1.19872146      -0.76877008      -0.59795006
O        0.13256000       5.76607000       6.59055000      -0.80927588       0.46383519      -0.26876247
O        0.07663000       2.74740000       1.89435000       0.08437140       1.56565750       0.37063095
O        5.83525000       3.13126000       6.60131000       0.41692724      -0.89696451      -0.49949925
O        2.97190000       3.16767000       6.19696000      -0.53815022      -1.05513791       0.03659383
O        2.96559000       2.76152000       2.29078000       0.28032696       0.75037520      -0.46872856
O        2.86824000       5.86265000       6.08572000       0.39882803       0.33167691       0.94214661
O        2.94605000       5.87478000       2.40781000      -0.07035115       0.51491097      -0.90886269
O        1.52985000       4.57270000       4.15441000       0.97329623      -0.81240991       0.46931082
O        4.28012000       1.59164000       4.37825000      -0.17407528      -1.24010912      -0.21118041
O        4.24353000       4.39227000       4.21407000       0.05608767       0.61576966       0.00580763
O        1.58569000       1.53219000       4.15863000       0.41337920      -0.25284457       0.64062874
O        4.38290000       1.16868000       8.27172000       1.40167413       1.44357914       1.44619551
O        1.23772000       4.33848000       0.00447000      -0.05702418       1.07054971      -0.30526712
O        1.23679000       1.29995000       8.48058000       0.48937521       0.94561659      -0.17764638
O        4.62320000       4.44017000       0.06155000      -1.65673863      -0.42240986       0.46500576
Zn       4.55148000       1.54061000       2.27978000      -1.99900968      -0.27203054       0.34459026
Zn       1.56092000       4.44319000       6.44680000      -1.15397259      -0.19167526      -0.47948479
Zn       1.51617000       1.40474000       2.10415000       0.12775732      -0.60917260      -0.28926840
Zn       4.40487000       4.54501000       6.30215000       0.96698422      -0.09173135      -0.12872456
Zn       0.32998000       1.50795000       5.57525000      -1.39207598       0.10883787      -0.13932451
Zn       5.83066000       4.40572000       2.96598000      -0.11903200      -0.26410765       0.94205977
Zn       2.66492000       4.34429000       1.08198000       2.69127257       0.20485304       1.87806105
Zn       2.88765000       1.51481000       7.24004000      -0.76223131       0.27070840       0.06229419
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.85844893 magmom=8.0003567 free_energy=-158.86244691 stress="-0.002998145090646426 0.0066584173564293225 -0.003558981747688226 0.0066584173564293225 -0.024904801275951814 0.002872680084235567 -0.003558981747688226 0.002872680084235567 -0.04364284439819483" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74508000       0.04568000       8.49007000       0.24457644      -1.57350758       1.00104902
Cr       5.85583000       2.94240000       8.43760000      -0.95938437      -0.07454463       1.38648227
Cr       2.90988000       3.00430000       4.30284000       0.11563442      -2.05413194      -0.91792839
Cr       2.91171000       5.81678000       4.09507000       0.30852502       2.06322263       2.85215460
O        0.01664000       5.90628000       1.88172000      -0.12213282       1.08437233       0.07671840
O        0.01058000       5.83226000       6.65420000      -0.16505968      -0.56162217      -0.63681265
O        0.15560000       2.75288000       1.80124000       0.15466143       0.91766191       1.35998737
O        5.78550000       2.98270000       6.64939000       0.22341033       0.80161723      -1.27607754
O        2.91300000       3.03886000       6.15177000      -0.05019798       0.32172954       0.87820811
O        2.95765000       2.88723000       2.38403000      -0.17824166       0.22040381      -0.10043274
O        3.05029000       5.86089000       6.08453000      -0.82398988      -0.27301474       0.28495724
O        2.87763000       0.07475000       2.29972000       1.11636325      -0.58071849      -0.56534011
O        1.45508000       4.49536000       4.31498000       1.01225657      -0.50909951      -0.51976748
O        4.23896000       1.45769000       4.32466000       0.60870638       0.07011913      -0.59939729
O        4.24954000       4.42099000       4.27909000       0.12939071      -0.25339899      -1.45714631
O        1.70183000       1.42908000       4.29040000      -0.89111603       0.46811869       0.00083358
O        4.52863000       1.38082000       0.00182000      -0.73668450       0.94108109      -0.16658884
O        1.17200000       4.48516000       8.47006000       1.00337060      -0.59996662      -0.09042253
O        1.29440000       1.35882000       8.43693000      -0.06997879       1.08587738       0.01835762
O        4.52268000       4.26633000       0.26459000      -0.11061939       0.65330208      -1.17712475
Zn       4.55409000       1.61618000       2.30645000      -0.52693034      -0.61781183       0.19934384
Zn       1.52511000       4.47695000       6.39799000      -0.04082912       0.25010514       0.18013445
Zn       1.54932000       1.38592000       2.07772000      -0.62639131       0.90728443      -0.23332270
Zn       4.46133000       4.50835000       6.25581000       0.14013418      -0.40463170       0.71680571
Zn       0.18229000       1.46817000       5.55997000      -0.60566443      -0.21169285      -1.51669408
Zn       0.03004000       4.38868000       2.95321000      -0.32356154      -0.76184459       0.73836212
Zn       2.71785000       4.45675000       1.15850000       0.60570300      -0.88640640      -0.36577765
Zn       2.86057000       1.48228000       7.30240000       0.56804948      -0.42250334      -0.07056129
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.70855888 magmom=8.00011 free_energy=-157.72548718 stress="-0.01243967973396607 0.0027887205080854467 -0.004237805671268475 0.0027887205080854467 -0.04216168646017981 -0.00979713771641624 -0.004237805671268475 -0.00979713771641624 -0.03746028228150763" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73499000       0.03589000       0.00642000       0.47978537      -0.74428653       0.29881522
Cr       5.81348000       2.92957000       8.44415000       1.35894723       2.67640997       0.18408299
Cr       2.90388000       2.95640000       4.34027000       0.78589760      -2.51225523      -0.17831800
Cr       2.90343000       5.76346000       4.07392000       0.99736247       2.42368182       1.80461831
O        0.15689000       0.06574000       1.77067000      -0.46212222      -0.26742836       2.18605757
O        5.72781000       5.83675000       6.65000000       0.90154528       0.48452306      -0.22609222
O        0.26026000       2.95507000       1.87106000      -0.30513212      -2.18984157      -0.49012391
O        5.78477000       2.95754000       6.57145000       0.07194173       0.69909094      -0.00775433
O        2.85395000       2.95003000       6.19253000       0.91189920       0.94600691      -0.01640223
O        2.90866000       3.05849000       2.48726000      -0.11897429      -1.47395532      -0.64715102
O        3.06789000       5.81315000       6.13302000      -0.50993467      -0.49279518       0.23715341
O        3.03602000       0.15463000       2.17313000      -0.20786576       0.83354490       0.85398029
O        1.61729000       4.31382000       4.36790000      -1.63317693       1.04259908      -0.91690261
O        4.22312000       1.34775000       4.18662000       0.98482288       0.73913095       1.05691704
O        4.27033000       4.41352000       4.09048000       0.30625173      -0.37415469       0.76650744
O        1.72426000       1.39723000       4.42909000      -1.07092407      -0.00342966      -1.02453405
O        4.58048000       1.70040000       0.23796000      -2.25220488      -3.04563821      -0.87289905
O        1.21033000       4.49792000       8.41847000       0.49393732      -0.08144397      -0.11477639
O        1.27574000       1.58227000       8.40445000      -0.08720490      -1.24817981       0.23303840
O        4.48530000       4.24981000       0.21516000       0.30344777       1.85168967      -1.01753622
Zn       4.51350000       1.66031000       2.33710000       0.41993246       0.14916625      -1.21373545
Zn       1.48180000       4.52567000       6.35967000       0.30946330      -0.17546528       0.94040932
Zn       1.56548000       1.41270000       2.04073000       0.18334565       1.30011357      -0.06717677
Zn       4.52173000       4.44218000       6.23648000      -1.55325954      -0.85627211      -0.03719497
Zn       5.86914000       1.41432000       5.46223000      -0.19564318       0.10060273      -1.20411821
Zn       0.09413000       4.34036000       2.98574000      -0.29741217       1.83523123       1.32297426
Zn       2.82069000       4.51995000       1.22724000      -0.48506922      -1.42499723      -1.68905836
Zn       2.85788000       1.42589000       7.35902000       0.67034395      -0.19164793      -0.16078047
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.00659107 magmom=8.0001436 free_energy=-158.02346785 stress="-0.02554957754255604 -0.0038615377354032105 -0.01817357438748616 -0.0038615377354032105 -0.016484650766413183 -0.0019296003947781486 -0.01817357438748616 -0.0019296003947781486 -0.026722697737670047" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77122000       5.89165000       0.05718000       1.40259658       2.96068367       0.54856730
Cr       5.81372000       3.03442000       8.48261000       0.00292180      -0.78565028      -0.74840053
Cr       2.91638000       2.76921000       4.35188000      -1.04741475       1.63075903       0.18255292
Cr       2.95808000       5.83586000       4.19253000      -0.12104205      -1.28344337      -0.03266184
O        0.15973000       0.09869000       1.97186000      -0.28755786      -0.09019925      -0.65658920
O        5.73756000       0.00826000       6.63257000       0.45255572      -0.38959523      -0.29927703
O        0.22507000       2.83343000       1.88500000      -1.67807505       1.15577096       0.52128325
O        5.83299000       3.05754000       6.52051000       0.71751136      -0.72465019      -0.02714284
O        2.98630000       3.03371000       6.17258000      -0.14236316      -0.66002260       0.15596586
O        2.83569000       2.96121000       2.49930000       0.86060647       0.28648616      -1.51689013
O        2.96255000       5.68851000       6.17622000       0.85616655       1.06563474       0.11832740
O        3.16482000       0.29568000       2.29539000      -1.66619611      -1.83769453      -0.54013334
O        1.64093000       4.30828000       4.22214000       0.44257577       0.41498278       1.10609776
O        4.27319000       1.37138000       4.24497000      -2.08113463       0.71233879      -1.08049968
O        4.29936000       4.36855000       4.03572000      -0.28820345      -0.27779030       1.06218114
O        1.62427000       1.36285000       4.35827000       0.07976429       0.37480369       0.05263594
O        4.32518000       1.59272000       0.23590000       1.25845930      -0.18418949      -1.02651938
O        1.32044000       4.47494000       8.38965000       0.21830486       0.32425510       1.01523618
O        1.15800000       1.63035000       8.40142000       0.87758154      -1.80274796      -0.27952236
O        4.61376000       4.56317000       8.44569000      -2.11493002      -1.62561674       1.44069909
Zn       4.49674000       1.72005000       2.30291000       0.89425413      -0.20826159      -1.25997363
Zn       1.44333000       4.57254000       6.36640000      -0.55061365      -1.07792956      -0.19144080
Zn       1.59280000       1.51090000       2.00120000       0.41028690      -0.91089383       0.01476320
Zn       4.50353000       4.33128000       6.21007000      -1.04911962       1.16052630      -0.33480582
Zn       5.65140000       1.35869000       5.29235000       3.43274285       0.82787498       2.34742439
Zn       0.14592000       4.36974000       3.07830000      -0.55085280       0.39936521      -0.16977805
Zn       2.91598000       4.51461000       1.22304000      -0.26697190       0.19224448      -0.23150239
Zn       2.89793000       1.34957000       7.40971000      -0.06185306       0.35295903      -0.17059742
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.31406389 magmom=7.9999129 free_energy=-157.32870742 stress="-0.036234114276996944 -0.010359696561863599 -0.006491643265151807 -0.010359696561863599 -0.036239020515109494 -0.004176361103471172 -0.006491643265151807 -0.004176361103471172 -0.03165482509954248" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87752000       0.05162000       0.13999000      -1.61192050      -0.66822235      -0.93540770
Cr       5.84240000       3.10528000       8.47681000      -0.53467184      -1.23515121      -0.89958900
Cr       2.84498000       2.69865000       4.36558000      -2.42616933       4.89311179      -1.56126827
Cr       2.99715000       5.84057000       4.31585000      -1.49768376      -1.48696818      -2.15792453
O        0.06187000       0.09135000       1.99185000      -0.18075136       0.51551634       0.24147334
O        5.85424000       0.04049000       6.63388000      -0.42611197      -0.80959822      -0.77228872
O        5.83215000       2.92077000       1.87646000       2.18021213       1.57900037       0.75562182
O        0.12348000       3.01561000       6.54272000      -0.67665121       0.13563762      -0.64050945
O        3.05722000       2.91589000       6.08922000      -1.04912236      -0.42564642       1.85704078
O        2.92481000       2.89113000       2.31860000      -0.05774664       0.73464995       0.56396860
O        2.97957000       5.78055000       6.15519000       0.03965468      -0.18724027       0.57593921
O        3.00384000       0.07777000       2.44646000      -0.09609126       0.33271210      -0.64266799
O        1.77271000       4.43668000       4.24186000      -1.62069585      -1.23492941       0.46097521
O        4.05193000       1.46024000       4.21296000       3.57693261      -1.50734128      -0.21199744
O        4.22891000       4.35497000       4.20606000       1.39872383      -0.19819312      -0.44423339
O        1.57747000       1.35568000       4.26299000      -0.69594367       0.16979508       0.35594286
O        4.39586000       1.41401000       0.06082000       1.43479572       1.03959060       0.89817702
O        1.37681000       4.49518000       0.06804000      -0.59132094       0.16741873      -0.40748146
O        1.12089000       1.44049000       8.37057000       1.89600966       1.28744853       0.48123388
O        4.48884000       4.63674000       8.41662000       1.00036188      -0.99448124       0.21084912
Zn       4.50505000       1.75731000       2.19540000      -1.42693881      -2.62123618      -0.52472100
Zn       1.38022000       4.57168000       6.37023000       0.39460852      -0.46750541       0.17530858
Zn       1.62851000       1.57391000       1.95698000      -1.01373610      -1.03028340       0.03262896
Zn       4.44208000       4.26954000       6.17268000       1.14329415       0.92905739       1.39023436
Zn       5.58755000       1.34188000       5.22857000       2.31645569       0.58647026       1.78524633
Zn       0.16625000       4.43594000       3.17110000      -0.65971639      -0.00087154      -0.27679073
Zn       3.00480000       4.50814000       1.20797000      -0.13655484      -0.00590866      -0.02344410
Zn       2.92719000       1.28832000       7.43522000      -0.67922203       0.50316811      -0.28631630
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.25145839 magmom=7.9999145 free_energy=-157.25738579 stress="-0.021588844089317022 0.010759202347736568 0.0003813895934237814 0.010759202347736568 -0.03511029778471725 -0.0006624867984092856 0.0003813895934237814 -0.0006624867984092856 -0.030798228266095545" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04749000       0.09637000       0.15301000       0.24612873      -2.29526341      -2.19527325
Cr       5.86645000       3.12001000       8.42870000       0.44803051      -1.36236084       1.51352712
Cr       2.67504000       2.85476000       4.31989000       3.37782690      -2.09376317      -0.00810069
Cr       2.96692000       5.77292000       4.31148000       0.58957207       2.25161468      -1.14695383
O        5.81332000       0.16550000       1.95630000       0.40856339       0.15051466       1.15454288
O        5.87858000       5.83736000       6.58064000      -0.91970707       0.46901589       0.53204285
O        5.87158000       3.24810000       1.87050000       0.12699921      -2.52707619      -0.79992837
O        0.15653000       2.96721000       6.57473000      -0.67978490      -0.07624978      -0.27253174
O        2.91077000       2.68201000       6.19109000       0.42565554       2.17272683      -1.27374743
O        2.99770000       2.93861000       2.27154000      -0.77382099      -0.69973903       1.19598694
O        3.01523000       5.83907000       6.16198000      -0.41400864      -1.80638446       0.00253742
O        2.79223000       5.81159000       2.51075000      -0.05059744       0.89091911      -1.03703353
O        1.67221000       4.34986000       4.37787000      -1.57882531       0.67443105      -0.02222854
O        4.20792000       1.39741000       4.08330000      -0.95056632       0.08580356       0.48238381
O        4.31233000       4.36436000       4.28834000      -0.41784720      -0.05511074      -0.51155654
O        1.46697000       1.41042000       4.22437000       0.42395168      -0.21370436      -0.32798165
O        4.76859000       1.46704000       0.00732000      -2.69030093       1.12794049      -0.68175103
O        1.25142000       4.51639000       0.17418000       1.01988960       1.05820485      -1.09127045
O        1.36494000       1.49107000       8.46773000      -0.09524912       0.51489132       0.82772537
O        4.51925000       4.39609000       8.43884000       0.02441328       1.01391898      -0.53817457
Zn       4.46312000       1.68228000       2.06290000       0.51156356       0.00938308       0.87469175
Zn       1.33732000       4.54192000       6.37802000       1.56562996      -0.47829110       0.37234551
Zn       1.62119000       1.58254000       1.92102000      -0.54090744      -0.30237259       1.23423426
Zn       4.42920000       4.26198000       6.20724000       0.01321783       0.07153210       1.44490745
Zn       5.67111000       1.35387000       5.28143000       0.68553252       0.35129239       0.76149564
Zn       0.14468000       4.50932000       3.24645000      -1.02056612       0.69949421      -0.52638342
Zn       3.08164000       4.49974000       1.19689000      -0.54448477      -0.15045494      -0.48719180
Zn       2.92703000       1.26223000       7.44214000       0.80969147       0.51908741       0.52368585
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.58803142 magmom=7.9999746 free_energy=-157.60477977 stress="-0.016084073144902553 0.011087356892731411 0.0006540429415807888 0.011087356892731411 -0.01834586592914039 0.002928480105805823 0.0006540429415807888 0.002928480105805823 -0.055036398793518085" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08175000       0.03291000       0.04690000      -1.46495390       1.72534489       0.07085368
Cr       0.05713000       3.07173000       8.45836000       1.20106103      -0.53299925       0.43946225
Cr       2.66442000       2.89437000       4.27750000       1.64721846      -0.70847837       0.71832799
Cr       2.97846000       5.81670000       4.22189000      -0.44587070       0.98847964       0.25701249
O        5.74757000       0.22488000       2.00590000       0.47278207      -0.71945427      -0.66320312
O        5.74351000       5.81043000       6.64698000       0.54110303       0.61189755      -0.80628257
O        0.09266000       3.12632000       1.76551000      -0.30968287      -0.28536698       1.57348784
O        0.01946000       2.92268000       6.59210000       0.42095796       0.56641924      -0.60874119
O        2.81603000       2.84517000       6.06924000       0.88591480      -0.11756645       1.07428222
O        2.92239000       2.90897000       2.46189000       1.13679327       0.63792802      -1.80495047
O        2.95562000       5.63600000       6.14594000      -0.27360824       1.30462283       0.50777853
O        2.59220000       5.82465000       2.43655000       0.66779357      -0.27336208      -0.50830744
O        1.38502000       4.28227000       4.49085000       1.54605089       0.56292065      -1.05600650
O        4.21616000       1.31663000       4.08062000      -0.29223392       0.33278156       0.99600558
O        4.25953000       4.40399000       4.24609000      -0.75822290      -0.39964580       0.04082349
O        1.50039000       1.50210000       4.15746000      -0.46400216      -1.04839972       0.57380407
O        4.71980000       1.70171000       8.38808000      -1.48781930      -2.06609574       0.76901693
O        1.29838000       4.59182000       0.05417000       1.81727874      -1.29421516      -0.30415616
O        1.55265000       1.62959000       0.12920000      -1.40828658      -0.63570021      -1.99155285
O        4.58064000       4.37249000       8.36574000      -0.85338952       1.39458141       0.99480612
Zn       4.43657000       1.59998000       1.97442000      -0.41560047       0.78399601       1.02019296
Zn       1.36994000       4.48601000       6.40995000       0.32748017      -0.41264527       0.59564162
Zn       1.57621000       1.57558000       1.96092000      -1.02591398      -0.46207332       2.10546311
Zn       4.42284000       4.25778000       6.31671000      -0.50442247       0.00660897      -0.30468969
Zn       5.79360000       1.38628000       5.37989000      -0.08236176       0.01157488      -0.33531628
Zn       0.06466000       4.60981000       3.27213000      -1.18922596       0.06938658      -1.90752541
Zn       3.12975000       4.47620000       1.16848000      -0.39620229      -0.42479845      -0.00250770
Zn       2.97147000       1.27151000       7.45434000       0.70736304       0.38425884      -1.44371948
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96846404 magmom=7.9997168 free_energy=-157.98465173 stress="-0.014574364802764698 0.002736364183001815 -0.002125690167853934 0.002736364183001815 -0.025508778058184984 -0.000572815835710889 -0.002125690167853934 -0.000572815835710889 -0.04972066004197682" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06687000       0.02468000       8.43153000       0.15309043       1.25922912       1.23707555
Cr       0.17723000       2.98979000       0.02436000      -1.91282844       1.50623605      -0.71525577
Cr       2.74131000       2.88589000       4.27717000       0.27262883       0.62670765      -0.74764171
Cr       2.97302000       5.89674000       4.14291000      -2.69516476      -0.58163269       1.22683894
O        5.77752000       0.12921000       1.84624000      -0.10694268       0.13575313       0.00357486
O        5.68680000       0.00633000       6.65663000       0.47606905      -0.89819671      -0.99827383
O        0.10270000       2.89179000       1.87334000      -0.46942320       1.14311810       0.98530204
O        5.84524000       2.98343000       6.56979000       0.54283777       0.55462179       0.04604634
O        2.91182000       3.01947000       6.02836000       0.14250640      -1.42597749       1.92901216
O        3.00228000       2.96263000       2.42062000       0.10422649      -1.08530204      -0.98389354
O        2.85537000       5.70696000       6.15053000       0.31456780       0.77346773      -0.50603223
O        2.57527000       5.82409000       2.34095000       0.91719683       0.67892771       0.30781253
O        1.41188000       4.29723000       4.37009000       0.22662277       0.74213033      -0.40097421
O        4.14063000       1.30912000       4.27594000       1.20242283       1.15601666      -0.13844908
O        4.03970000       4.43059000       4.17777000       2.27896074      -0.84099290      -0.02443349
O        1.54209000       1.45098000       4.20319000      -0.40814043      -0.19715965       0.34781236
O        4.48949000       1.61626000       8.45069000       2.05734266      -0.15193086       0.94842170
O        1.54188000       4.56680000       8.39434000      -1.48697305      -0.38595215       1.11355001
O        1.39235000       1.60378000       8.44351000       0.57571385      -1.84725450      -0.03268372
O        4.57284000       4.61615000       8.46470000       1.03507070      -1.29027097      -0.30725336
Zn       4.39336000       1.55520000       1.93854000      -0.44823728       0.37895554       0.82893059
Zn       1.42331000       4.40550000       6.46701000      -0.01716269      -0.12201585      -1.37357735
Zn       1.48083000       1.54489000       2.09858000      -0.01972415      -0.25813886      -0.07088822
Zn       4.38884000       4.25762000       6.42053000      -0.57059611       1.01142489      -0.30912874
Zn       0.03134000       1.42568000       5.46639000      -0.17384109       0.49133952      -1.00326808
Zn       5.80669000       4.71037000       3.20284000       0.00947979      -1.39957208      -0.16823574
Zn       3.14940000       4.43239000       1.14338000      -0.86681065      -0.11161192       0.26496575
Zn       3.04760000       1.29130000       7.38908000      -1.13289241       0.13808045      -1.45935376
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.16782823 magmom=8.0000943 free_energy=-158.18645288 stress="-0.01784266768649131 -0.003978961399909101 0.008316331063017844 -0.003978961399909101 -0.03019062134725665 0.0037728075803413947 0.008316331063017844 0.0037728075803413947 -0.042224470412144964" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04756000       0.06924000       8.38814000       0.26757169      -0.76281041       0.05065269
Cr       0.20409000       2.96486000       0.06037000      -1.91917051       0.77651774       0.38310835
Cr       2.83316000       2.92540000       4.25976000       1.21560638       0.10911573      -0.21031359
Cr       2.87501000       0.01273000       4.15566000       0.92437059      -1.06130396       1.37777859
O        5.83522000       0.06727000       1.72452000       0.33122558       1.07617218       1.99141708
O        5.73590000       5.84947000       6.54249000      -0.02860720      -0.93844555      -0.29033789
O        0.02046000       2.91724000       2.02500000       0.35360944       0.06325217      -0.58166718
O        0.01776000       3.10961000       6.61832000      -0.10614158      -1.00464935      -0.57976626
O        3.01806000       2.91743000       6.22903000      -0.93106207       1.12390629      -0.72477492
O        3.05296000       2.83644000       2.25346000      -1.77266149       0.09341292       0.81022403
O        2.81331000       5.89357000       6.01221000      -0.13168514      -2.17479478       0.87474323
O        2.78075000       0.02802000       2.35318000       0.35368873       0.51817980      -1.38684410
O        1.57171000       4.37561000       4.14154000      -0.36725329       0.24225432       0.45050090
O        4.17609000       1.45218000       4.40232000      -0.10763251      -0.15872626      -1.16831241
O        4.10119000       4.42827000       4.11516000       0.52382622       0.20961167       0.94240485
O        1.54972000       1.37642000       4.29009000      -0.15492330       1.14096192      -0.99375968
O        4.61158000       1.49360000       0.07711000      -0.59869778       0.35490901      -2.03049239
O        1.47099000       4.43728000       8.47657000       0.29793696       0.41963232       0.18336729
O        1.23383000       1.39830000       8.22553000       2.29389470       0.82507104       0.60560490
O        4.73325000       4.58022000       0.04253000      -1.28169292      -1.81731575      -0.15501980
Zn       4.33666000       1.52963000       1.96145000       0.75304488      -0.80782921       1.18655161
Zn       1.47422000       4.33597000       6.46319000       0.74397333       0.97765953      -0.90827897
Zn       1.38473000       1.50649000       2.23099000      -0.04872039       0.19759470      -0.13652796
Zn       4.33277000       4.31008000       6.49757000       0.07341125       0.86951900      -0.70442316
Zn       0.12384000       1.48604000       5.50204000      -1.20942255       0.59037689      -0.16703043
Zn       5.68182000       4.73484000       3.11916000       0.88114977      -1.72627859       0.15660854
Zn       3.12617000       4.38950000       1.12918000      -0.57050647       0.40795372      -0.05838664
Zn       3.08474000       1.32506000       7.26929000       0.21486764       0.45605291       1.08297333
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.27565921 magmom=7.9999245 free_energy=-158.28892603 stress="-0.03654685915386939 -0.011167964566269622 0.0041911673300082655 -0.011167964566269622 -0.040615865601326344 0.004381936734599492 0.0041911673300082655 0.004381936734599492 -0.025434099743418252" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04942000       0.06381000       8.36115000       1.24120990      -1.68475225       0.48409605
Cr       0.14274000       2.97140000       0.11476000       0.08595758      -1.76747748      -1.20938891
Cr       2.97940000       2.96736000       4.22244000      -1.03522664      -0.28283379      -0.23724936
Cr       2.83607000       5.89856000       4.21690000       1.26313290       0.18640192      -1.41177604
O        0.06277000       0.19801000       1.85145000      -1.06087977      -0.51271252      -0.30864357
O        5.80702000       5.65712000       6.48965000       0.48050053       0.92096955      -0.32168461
O        5.85743000       2.99313000       1.93305000      -0.55171168      -0.78370265       0.71614236
O        0.03982000       3.04098000       6.65089000      -0.12537583       0.50632695      -0.21183914
O        2.93336000       3.00618000       6.21905000       0.33377640      -0.03567136      -0.77666995
O        2.79365000       2.75509000       2.29092000       1.05653558       1.26666768      -0.23714103
O        2.77877000       5.72049000       6.04921000       0.94259692       1.12654812       1.45472028
O        3.04319000       0.17199000       2.24094000      -1.20935463      -1.91140650       0.30621735
O        1.70206000       4.46266000       4.02308000      -1.25772187      -0.34057822       0.20077939
O        4.17410000       1.55078000       4.31422000       0.83777141      -0.81314937       0.22696500
O        4.17471000       4.44979000       4.23141000       0.84170390       0.27217352       0.17143240
O        1.59727000       1.50792000       4.24023000      -0.49359415      -0.13590436       1.01357529
O        4.69403000       1.44401000       8.32891000      -1.00311115       0.42675864       0.66465870
O        1.35091000       4.37113000       0.13556000       1.07159892       1.25650623      -0.68550253
O        1.36919000       1.38997000       8.17995000      -0.33379293       0.81888471       1.00629168
O        4.70163000       4.25098000       0.05832000      -1.24671424       1.78094803      -0.11975421
Zn       4.32099000       1.48326000       2.04260000       1.31275086       1.06169563      -0.42431580
Zn       1.54634000       4.31385000       6.40485000      -2.02929654       0.08861616       0.43261032
Zn       1.30283000       1.48551000       2.33287000       0.84627034       0.47213882      -0.66702512
Zn       4.28536000       4.39749000       6.53276000       0.86863895      -0.27502312      -0.71522464
Zn       0.14505000       1.56414000       5.51967000      -0.70634740      -1.07196949      -0.45368708
Zn       5.62305000       4.66604000       3.04667000       1.03035141      -0.71848237       0.09157745
Zn       3.07327000       4.36652000       1.12620000      -0.69373539       0.22694369       0.68058098
Zn       3.12265000       1.37221000       7.19795000      -0.46593338      -0.07791616       0.33025470
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.29621287 magmom=7.9997951 free_energy=-158.30633012 stress="-0.016661241509485395 -0.003663296501648715 0.006789359798901893 -0.003663296501648715 -0.035062539198674594 -0.004422841213637063 0.006789359798901893 -0.004422841213637063 -0.02944638451061837" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11873000       5.90061000       8.35285000      -0.58290048       0.35459693       0.98303265
Cr       0.08645000       2.92174000       0.09136000      -0.07669095      -0.84925058      -1.61445970
Cr       3.08259000       2.99192000       4.16959000      -1.01835750      -0.17230938       0.21546433
Cr       2.87128000       5.88136000       4.20632000       0.78509013       0.46577283       0.27251642
O        5.85228000       0.20066000       1.86988000       0.20827548      -0.69859248      -0.49664018
O        0.08697000       5.69430000       6.49160000      -0.21112126       0.87442754      -0.19083011
O        5.72263000       2.91605000       1.88894000      -0.10217485      -0.01299600       1.13129955
O        0.00523000       3.05261000       6.68918000      -0.01202132       0.61075260      -0.56851276
O        2.92437000       3.06148000       5.99852000       0.20048498      -0.82289504       1.41096412
O        2.69985000       2.92412000       2.35774000       0.89499347      -1.22545315      -0.27712653
O        2.90431000       5.75118000       6.27960000      -0.65949080      -0.25102960      -1.81637776
O        3.07330000       5.88294000       2.25803000      -0.34922371       1.79149199       1.10029405
O        1.66255000       4.50601000       3.98435000      -0.52405827      -0.21713407       1.10497099
O        4.28940000       1.54263000       4.23487000       0.24497706      -0.30061637       0.31797465
O        4.27987000       4.48821000       4.36786000       0.32882124      -0.13355976      -0.98288177
O        1.64356000       1.60279000       4.34822000       0.13279660      -0.99187207      -0.64969811
O        4.71891000       1.41684000       8.21090000      -0.03898570      -0.22778304       1.33767604
O        1.28411000       4.45100000       0.13915000       0.51090474      -0.09216993      -0.29075422
O        1.40275000       1.48555000       8.37487000      -0.16685127       0.41398355       0.30375866
O        4.50272000       4.22807000       0.03822000       1.00024491       0.89512316      -0.59026564
Zn       4.36231000       1.47552000       2.11524000      -0.83291143      -0.14327492      -0.36622235
Zn       1.51408000       4.30630000       6.35272000      -0.87768220       0.54802901      -0.06037300
Zn       1.27382000       1.49225000       2.39590000       0.77908677      -0.02583208      -0.47764517
Zn       4.29313000       4.46624000       6.53596000       1.33795201      -0.51663993      -0.20711496
Zn       0.11665000       1.58811000       5.51991000      -0.54633600      -1.02144836      -0.34593376
Zn       5.63076000       4.55191000       2.97547000       0.78889122       0.00263786       0.39019224
Zn       2.98417000       4.35873000       1.16452000      -0.41319033       0.26181671      -0.56167016
Zn       3.13086000       1.42215000       7.14728000      -0.80052255       1.48422458       0.92836250
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.33870336 magmom=7.9999481 free_energy=-157.34635018 stress="-0.006091052898479544 0.004326678026632705 0.003440969920811367 0.004326678026632705 -0.04651769805677595 0.006546034927636862 0.003440969920811367 0.006546034927636862 -0.06955601913249439" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.18859000       5.86994000       8.40004000      -1.87819573       0.57803223       0.94091163
Cr       0.00380000       2.83211000       8.46486000      -0.67591056       1.80240101       1.37985993
Cr       3.13177000       3.02214000       4.13437000      -0.32642449      -0.29929153       2.61213793
Cr       2.95771000       5.87072000       4.21580000       0.23697820       0.59267605       3.36439523
O        5.72792000       5.90657000       1.75037000       0.81522452       0.83258687       1.12773769
O        0.24777000       0.04830000       6.55735000      -0.56329873      -0.81271847       0.39147178
O        5.61965000       2.81429000       1.97442000       1.88619497       0.54805306      -1.20736919
O        5.83730000       3.17340000       6.63642000       0.08588234      -1.30756248      -0.77096496
O        3.01360000       2.93038000       5.96475000      -0.50928603       2.13552156       0.73375204
O        2.86667000       2.89040000       2.38762000      -0.29612374      -0.61574452      -1.48353711
O        2.98072000       5.81605000       6.13272000      -0.19846787      -0.20854314       0.44059356
O        2.94437000       5.88167000       2.51209000       0.16190014       0.49344704      -3.89808678
O        1.54876000       4.55971000       4.19601000       0.60307788      -1.13859301      -0.02853718
O        4.42811000       1.48292000       4.21824000      -0.41917070       0.27388370       0.11746040
O        4.38743000       4.51121000       4.33403000      -0.88888420      -0.68489733      -0.41011967
O        1.79268000       1.46312000       4.39578000      -1.02648798       0.65304842      -0.92245602
O        4.75804000       1.37930000       8.35632000      -1.94622478       0.08278693      -0.40988439
O        1.26461000       4.42521000       0.06303000       1.10369050      -0.98498808       0.11452705
O        1.32192000       1.56006000       0.20472000       1.61559369      -0.81715864      -0.86630513
O        4.44540000       4.44722000       8.43782000       0.60868546      -0.48868976       0.97675025
Zn       4.37517000       1.46226000       2.18121000      -0.98690799      -1.57546371      -0.55091866
Zn       1.40588000       4.33159000       6.27361000       1.57715056       0.80576799      -0.96153836
Zn       1.28826000       1.50607000       2.43736000      -0.42257116      -0.29855286      -0.77377054
Zn       4.38112000       4.52392000       6.52162000      -0.34652498       0.12685817      -0.88706640
Zn       0.04664000       1.55608000       5.49424000       0.08405390       0.43591524      -1.04796363
Zn       5.70015000       4.41066000       2.90918000       0.97324592       0.67387429       1.09949307
Zn       2.85173000       4.37326000       1.18805000       0.68691555       0.69305406      -0.71838686
Zn       3.09787000       1.55658000       7.13560000       0.04588534      -1.49570311       1.63781433
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.27175793 magmom=8.0001095 free_energy=-157.28386769 stress="-0.0026963341643588164 0.0005961530255778403 -0.004868941188334684 0.0005961530255778403 -0.02566938757941961 -0.00022504856538223681 -0.004868941188334684 -0.00022504856538223681 -0.06462854490305643" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16040000       5.89466000       0.02162000      -0.48349850      -0.08871209       0.36524806
Cr       5.77607000       2.82202000       8.41198000       1.18221398       1.15298940       0.78219107
Cr       3.14804000       3.02605000       4.21276000      -2.03719668      -1.61922522      -0.33522549
Cr       3.04614000       5.87109000       4.32274000      -0.59053022       0.73132488      -3.03015977
O        5.78747000       5.83560000       1.79961000       0.15457063       0.87383187       1.92650768
O        0.32067000       0.17553000       6.74230000      -0.41993806      -1.03081089      -1.72738431
O        5.84337000       2.75783000       1.83813000      -0.71142912       0.13885245       0.56503096
O        5.79640000       3.04625000       6.46342000       0.00011748       0.98079094       1.15745558
O        3.02193000       3.17138000       6.09873000      -0.21832773      -0.56066282       0.31003386
O        3.01800000       2.75917000       2.28358000      -0.48002603       1.76984357       0.80057928
O        3.01171000       5.83186000       6.05663000       0.24760651       1.01319496       2.85664935
O        2.81867000       0.10026000       2.34662000       0.39269479      -1.21519777       0.55149794
O        1.61208000       4.46984000       4.34833000       0.50007814      -0.34931662      -3.14767674
O        4.40863000       1.47557000       4.24328000      -0.43318553      -0.30576312      -0.23544361
O        4.33296000       4.42351000       4.19265000       0.93762360       0.84793944      -0.30253364
O        1.81793000       1.40331000       4.28822000      -1.02393805       1.09595833       1.13883708
O        4.49217000       1.41671000       8.47285000       0.92303498       0.21922053      -0.05539508
O        1.32760000       4.22756000       8.45486000      -0.74782099       0.84475031      -0.60258505
O        1.41900000       1.48179000       0.30726000      -0.51502698      -0.52950811      -2.15617016
O        4.57809000       4.59295000       8.47959000      -0.17226666      -1.33267900      -0.30827914
Zn       4.34466000       1.37273000       2.21365000       0.54905257      -0.61366552      -1.43132882
Zn       1.35212000       4.39390000       6.16587000       0.15610672       0.03049835       2.23594781
Zn       1.29254000       1.50453000       2.43586000       0.76517509      -0.58043437      -1.26759334
Zn       4.47534000       4.58449000       6.46831000      -0.14576898      -0.35933638       0.35892817
Zn       5.85576000       1.53346000       5.41737000       1.26632263      -0.85441976      -0.57593948
Zn       5.82721000       4.28929000       2.89388000       0.57480503       0.59621129       1.13857854
Zn       2.74803000       4.42307000       1.17882000       1.18379614       0.02380081       0.19588587
Zn       3.05567000       1.65555000       7.21914000      -0.85424476      -0.87947546       0.79234339
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.69168033 magmom=7.9997125 free_energy=-157.71006957 stress="-0.01995577112093633 -0.0022289523412324158 -0.005191963552586625 -0.0022289523412324158 -0.026076320523975034 -0.003822222862634347 -0.005191963552586625 -0.003822222862634347 -0.014114980905605786" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11254000       0.01136000       0.14060000      -0.32431755      -1.40181761      -0.71380035
Cr       5.74465000       2.86285000       8.41383000       1.51701326       0.25462075      -0.27055037
Cr       3.06280000       2.97116000       4.27397000      -0.40858159       0.32719769      -0.71477950
Cr       3.07037000       5.89894000       4.29787000      -1.75475534      -0.76307489      -0.06312859
O        0.03006000       0.03668000       2.05942000      -0.42283366      -0.24003342      -0.59547196
O        0.24385000       0.06564000       6.70990000      -1.29105255      -0.28730607      -1.61181460
O        0.06699000       2.75037000       1.73941000      -0.32016346       0.38033770       1.36091929
O        5.76690000       3.01558000       6.53963000       0.00479098      -0.09890627      -0.54671674
O        2.98607000       3.32304000       6.19003000       0.03569779      -0.97560543      -0.25119437
O        3.04753000       2.92717000       2.36543000      -0.14956744      -1.03032297      -0.41022170
O        3.09140000       0.07989000       6.33324000       0.02008349      -0.97871862      -1.70363886
O        2.79091000       0.05171000       2.27249000       0.35747810       0.95710175       0.83417203
O        1.78687000       4.33200000       4.01285000      -1.18189036       0.89916660       1.63499552
O        4.25649000       1.45050000       4.25096000       1.31559411       0.69395462       0.09288269
O        4.35477000       4.40692000       4.04697000       0.20698143       0.05430567       1.27446508
O        1.68791000       1.55061000       4.37826000       0.30695484      -0.24978014      -0.11833893
O        4.45813000       1.50584000       0.07192000       0.89363785      -0.43999703      -0.00896374
O        1.21237000       4.24063000       8.31182000       1.73765994       0.88430390       1.60886281
O        1.37281000       1.33380000       0.00138000      -0.40181208       0.98799782       0.03804474
O        4.74490000       4.46536000       0.03028000      -2.12959917       0.49430937       0.47421708
Zn       4.32753000       1.26476000       2.17450000      -0.05003584       0.83174980      -0.77056901
Zn       1.32905000       4.45560000       6.14648000       1.22801475       0.00476656       0.32802945
Zn       1.33982000       1.47544000       2.37994000       1.49892114      -0.07265607      -0.30115765
Zn       4.54722000       4.63013000       6.42445000      -0.88953892       0.18659761       0.07795434
Zn       5.85078000       1.48603000       5.31996000       0.45917437      -0.11188538       0.70042318
Zn       0.08996000       4.21083000       2.93814000      -0.06623014       0.61152504       0.57744902
Zn       2.71101000       4.46225000       1.17724000       0.29938337      -0.99469479      -0.93148104
Zn       2.97258000       1.69448000       7.33548000      -0.49100732       0.07686382       0.00941219
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.79640703 magmom=7.9999293 free_energy=-157.80782312 stress="-0.049128275758197865 -0.008125833800707524 -0.006389152873101268 -0.008125833800707524 -0.034024451956352 0.005982195992358348 -0.006389152873101268 0.005982195992358348 -0.011735827215236319" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06307000       5.90157000       0.16991000      -0.99004263      -0.98630725      -0.80982633
Cr       5.79604000       2.92099000       8.41371000       1.25668394       0.07585654       0.73484147
Cr       2.96535000       2.95469000       4.28292000       1.59273628       0.35907920      -0.59842808
Cr       3.01882000       5.89009000       4.28791000       0.35415109       0.67226472       0.85506709
O        0.06520000       0.07498000       2.12226000      -0.09272678      -0.69427281      -0.96534109
O        5.86355000       5.83861000       6.45838000       2.28082802       1.28073417       1.01495658
O        0.05529000       2.78603000       1.83737000       0.51372052      -0.89149454      -0.06667927
O        5.76693000       2.97784000       6.59467000       0.33896994       0.31327385      -0.81946836
O        2.96180000       3.21011000       6.17725000       0.03770966       0.41629020       0.28896317
O        3.02830000       2.91521000       2.41917000      -0.18502507      -0.51741523      -0.91639769
O        3.11477000       0.08041000       6.16593000      -1.15929590      -0.32235368       0.03030133
O        2.84098000       0.10410000       2.41130000      -0.38157996      -0.88774410      -1.18889826
O        1.79573000       4.40871000       4.01275000      -1.26801611       0.77974419       2.09308625
O        4.22620000       1.47385000       4.25643000       0.75101134      -0.02366225      -0.29965990
O        4.34936000       4.47875000       4.16357000       0.02916540      -0.57305961       0.48787270
O        1.67179000       1.59838000       4.43367000       0.20871326      -0.67305688      -0.79110176
O        4.61788000       1.49129000       0.12817000      -1.88581048      -0.57585197      -0.96285170
O        1.30618000       4.44230000       8.45714000      -0.44395639      -0.59084067      -0.78728168
O        1.21298000       1.36515000       8.26361000       0.61145389       1.19772661       0.97730290
O        4.64038000       4.35814000       0.17606000      -0.99695449       1.19435409      -0.21282505
Zn       4.32098000       1.21732000       2.09861000       0.93112485       1.73551223       0.20290081
Zn       1.37063000       4.51040000       6.15797000       0.93434665      -0.30353424       0.64283998
Zn       1.45067000       1.45124000       2.31033000      -0.19709854       0.85291351      -0.23271161
Zn       4.55164000       4.66393000       6.38320000      -3.00731296      -2.67961741      -0.27671623
Zn       5.87352000       1.43169000       5.27678000      -0.66757755       0.57433256       0.66230009
Zn       0.20281000       4.18454000       3.00779000      -1.33864983       1.43766554       0.52132379
Zn       2.70322000       4.44899000       1.15040000       1.73637859      -0.42156236       0.97900881
Zn       2.87561000       1.72206000       7.42252000       1.03705328      -0.74897441      -0.56257795
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96429837 magmom=8.0001797 free_energy=-157.97893703 stress="-0.029402942546045672 0.008944076897617404 -0.0038333053548948656 0.008944076897617404 -0.018777327548930366 0.005386481850977712 -0.0038333053548948656 0.005386481850977712 -0.05189130579029855" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84050000       5.83619000       0.12694000      -1.16368803       1.77968033      -1.61497519
Cr       0.01278000       2.98610000       8.44356000      -2.25135210      -0.16016955       0.07609531
Cr       2.96394000       2.96819000       4.25949000       0.50686263       0.43308895      -0.02695830
Cr       2.99881000       5.89614000       4.30145000       0.65172110       1.45030731      -1.72483965
O        0.06799000       5.85815000       1.92544000       0.20633563       0.36374786       1.09114734
O        0.04650000       5.85038000       6.43481000      -0.78695313      -0.65501605       1.71841497
O        0.09636000       2.69232000       1.92529000      -0.58926850       0.84770641       0.05812795
O        5.83008000       3.00748000       6.57149000      -0.02130308       0.93501712      -0.10619780
O        2.95142000       3.12815000       6.17169000       0.01600426       0.31088784       0.88170409
O        2.95147000       2.80036000       2.31854000       0.36166315       1.02306109      -0.38016334
O        2.90025000       0.04167000       6.02289000       0.35546072       0.90373935       3.61104648
O        2.86596000       0.00220000       2.41027000       0.09985677      -0.05937237      -0.63474919
O        1.62277000       4.57182000       4.38492000      -0.21212082      -1.42005234      -2.92042335
O        4.26532000       1.55341000       4.21408000       0.47060598      -0.84134938      -0.34232537
O        4.27596000       4.50082000       4.34435000       0.57195378      -0.53931113      -1.78463350
O        1.71881000       1.50545000       4.31060000      -0.94010793      -0.08979359      -0.17026969
O        4.51964000       1.38708000       8.45717000      -0.00727733       0.29351488       0.02044132
O        1.27222000       4.58147000       0.00950000       0.27527043      -1.38170182      -0.74169309
O        1.11260000       1.55970000       8.29888000       1.88372208      -1.46660350       0.97391057
O        4.46232000       4.45451000       0.26376000       1.58019566      -0.51070265      -1.51915268
Zn       4.36359000       1.26209000       2.02690000       0.47514185       1.01188579       0.55958492
Zn       1.46279000       4.55071000       6.21736000      -0.73046111      -1.02512080       2.53003514
Zn       1.56028000       1.46830000       2.22401000      -1.17431450      -0.71897604      -0.31577240
Zn       4.42012000       4.58006000       6.33211000       0.34863402      -0.71444774       0.82850926
Zn       5.87447000       1.41013000       5.27317000       0.04135162       0.98565518       0.19298927
Zn       0.24428000       4.23089000       3.10199000      -1.13758749       0.27015698      -0.03814417
Zn       2.78567000       4.40350000       1.17424000       0.42748571      -0.31846472       0.58010881
Zn       2.82496000       1.71372000       7.47956000       0.74216864      -0.70736741      -0.80181771
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.03318047 magmom=7.999723 free_energy=-158.05569302 stress="-0.02807218367569379 -0.01075636867762738 -0.0068485113111444555 -0.01075636867762738 -0.031230582939735782 0.0011235629746620256 -0.0068485113111444555 0.0011235629746620256 -0.027379224125799954" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67272000       5.84612000       8.48095000       2.17119017       2.11126509       1.22781179
Cr       0.01977000       3.02964000       8.46973000      -1.07895371      -1.99184884       0.57539061
Cr       3.00698000       2.99101000       4.22867000      -1.48852185      -0.32142695      -0.03231881
Cr       3.00092000       0.05736000       4.26001000      -0.92383917      -0.85613687       0.86211440
O        0.09194000       5.79525000       1.81344000      -0.23555304       0.81080823       0.41818262
O        0.02474000       5.83538000       6.73347000      -0.44597931       0.86724344      -2.56297226
O        0.01721000       2.76167000       1.95683000      -0.29879294       0.70714801      -0.41395593
O        0.00103000       3.16770000       6.61007000      -0.42892240      -1.23279311      -1.07742678
O        2.92831000       3.08945000       6.19670000      -0.33326840      -0.19353638      -0.06771791
O        2.95792000       2.86272000       2.26786000       0.43799224      -1.22708058       0.67506574
O        2.79033000       0.13976000       6.32736000       1.21571505      -1.23617232      -1.63454044
O        2.93248000       5.81490000       2.35663000       0.42792535       1.78981311      -0.25310429
O        1.53017000       4.50740000       4.35138000       2.42932500      -0.07943045       1.00429428
O        4.28556000       1.52906000       4.13210000       0.92761234      -0.45856065       0.51510764
O        4.24212000       4.41875000       4.21217000       0.91493112       0.91450044       0.29101220
O        1.67312000       1.44903000       4.16559000      -0.59310894       0.61202758       0.70796241
O        4.44933000       1.38339000       8.33401000       1.04062140       0.75736883       1.66653863
O        1.22263000       4.41830000       8.41898000       1.74731496       0.51389869       1.22545553
O        1.20460000       1.55733000       0.07054000       0.35082283      -0.47705237      -0.27331155
O        4.55984000       4.48614000       0.05075000      -2.08281871      -1.79790377       0.09837487
Zn       4.44227000       1.36840000       1.97194000      -0.15371852       0.05638164       0.69680729
Zn       1.52721000       4.54322000       6.39644000      -0.39945527      -0.31776295      -0.22426425
Zn       1.60952000       1.45688000       2.10954000      -1.19344193      -0.66450605      -0.42421829
Zn       4.28185000       4.44172000       6.31869000       0.96972648       0.83230681       0.34701419
Zn       5.88046000       1.43673000       5.29779000       0.24044287       0.41954443       0.49481190
Zn       0.20906000       4.29900000       3.18036000      -2.10056570      -0.15043574      -1.56529157
Zn       2.91179000       4.33813000       1.22662000      -0.47715539       0.81585304      -1.73218389
Zn       2.80675000       1.66437000       7.49147000      -0.63952453      -0.20351229      -0.54463813
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.17656631 magmom=8.0000312 free_energy=-158.18701879 stress="-0.014613379321631407 0.003536794499704137 0.005475634606139423 0.003536794499704137 -0.024004715835134475 0.0038319816993300122 0.005475634606139423 0.0038319816993300122 -0.03770447128971113" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60519000       0.03179000       8.43449000       2.33986591      -1.46077837       0.12788620
Cr       5.87770000       2.99120000       0.01391000       0.66299196       0.09801531      -0.83540614
Cr       2.99879000       2.99062000       4.21089000       0.58798552      -1.37359366       0.56024542
Cr       2.95494000       0.09982000       4.26055000       1.02851904      -0.87455789       0.08645103
O        0.04109000       5.87179000       1.75170000      -0.07980629      -0.20044831       1.21633705
O        5.77726000       0.04591000       6.62583000       0.70144120      -1.07092668      -0.23892018
O        5.76211000       2.98382000       1.86350000       0.55417703      -0.42854614       0.30646591
O        5.84920000       3.08464000       6.55069000       0.20858154      -0.11353820       0.20311467
O        2.84990000       2.97151000       6.09795000      -0.01726244      -0.18935513       0.49457684
O        3.04775000       2.79934000       2.41491000      -0.62442183       0.56194657      -1.58240707
O        2.96059000       0.03277000       6.26235000      -0.33831436      -0.15172068      -0.69839660
O        3.07419000       0.09654000       2.34649000      -0.37792435      -0.80905903      -0.74080503
O        1.84249000       4.41676000       4.28978000      -2.77570212       1.08155453      -0.76165615
O        4.33618000       1.43052000       4.18303000      -0.50718745       0.60212407       0.46391818
O        4.26502000       4.43654000       4.10262000       0.59699115       0.20801040       1.32935426
O        1.59020000       1.49712000       4.17031000       0.21635383       0.10334908      -0.09244337
O        4.58189000       1.51033000       8.47987000      -2.13630688       0.80179587      -0.92855624
O        1.40020000       4.24596000       0.06225000      -0.47213563       0.87612511      -0.31937102
O        1.28769000       1.48630000       0.17398000      -0.63975427      -0.01860250      -2.25405585
O        4.43933000       4.31533000       8.35028000       0.26272547       1.10250385       0.78193458
Zn       4.51307000       1.47009000       1.96016000      -0.37560887      -0.51725839       2.00080495
Zn       1.56254000       4.51409000       6.57256000      -0.91849246       0.02661530      -0.52398087
Zn       1.59485000       1.40960000       2.00005000      -0.28794260      -0.23474904       1.87253323
Zn       4.20947000       4.35340000       6.32837000       1.70868204       0.51906393      -0.15145732
Zn       0.01998000       1.48888000       5.35569000       0.09644451       0.51366872       0.05010225
Zn       0.09382000       4.36010000       3.18454000       0.24680151       0.64381134      -0.03621269
Zn       3.00693000       4.31282000       1.21070000      -0.15964249       0.76120651       0.30702815
Zn       2.76791000       1.60274000       7.46826000       0.49894132      -0.45665658      -0.63708419
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.38928104 magmom=7.9997534 free_energy=-158.40209681 stress="-0.006540187944302826 -0.007132305896645875 0.01190727157189086 -0.007132305896645875 -0.01211652891945632 0.002419034455804737 0.01190727157189086 0.002419034455804737 -0.042917016830308255" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66166000       0.06374000       8.42906000       0.10555828      -1.14214225      -0.97661369
Cr       0.00568000       2.96833000       8.48963000      -0.55936466       0.63503596      -0.83753484
Cr       2.99960000       2.93874000       4.22122000      -0.79478689       0.77351134      -0.50096511
Cr       2.95003000       0.11013000       4.25377000       0.57030303      -2.17707991      -1.44938554
O        5.84958000       0.02571000       1.82051000       0.43107191       0.60379585       0.74250678
O        5.80562000       5.85160000       6.50704000       0.57639805      -0.53112886       0.52876063
O        5.76730000       3.10071000       1.81070000       0.31566290      -1.38459554       0.56225259
O        5.84784000       3.01975000       6.56843000       0.21508939       1.07815307       0.57254173
O        2.78869000       2.82180000       6.04089000       0.21054146       1.58554893       0.84247647
O        3.00639000       2.79637000       2.37650000      -0.23075710       0.27854302      -0.78768057
O        3.03007000       5.79519000       6.04017000      -1.43223660       0.85712644       2.27659345
O        3.12241000       0.13826000       2.26585000      -0.52279958      -0.60790296       0.14581246
O        1.80192000       4.47574000       4.10283000      -0.95074398      -0.09271964      -0.19042361
O        4.28357000       1.43462000       4.30971000      -0.09659724       0.86963963      -0.53594603
O        4.28972000       4.47359000       4.24995000       0.14868379      -0.53348266       0.14080093
O        1.60931000       1.50961000       4.17155000      -0.33279195      -0.12231952      -0.31614203
O        4.44541000       1.64801000       8.45843000      -0.08697729      -1.23083250      -0.20149982
O        1.45120000       4.23247000       0.13460000      -0.74793292       0.87984840      -0.80909282
O        1.18189000       1.41788000       8.39858000       0.02111455       0.43867476       1.03673462
O        4.42959000       4.36391000       8.33935000       1.04301740       0.67123590       0.23455228
Zn       4.55754000       1.53653000       2.04836000      -0.61563982      -0.32803260       0.71250502
Zn       1.54957000       4.48812000       6.69823000      -0.46712595       0.09851410      -1.31896795
Zn       1.56088000       1.35503000       1.97445000      -0.10500352       0.01757870       0.39971323
Zn       4.23625000       4.29398000       6.33261000       1.59153114      -0.07831697      -0.08947295
Zn       0.04368000       1.56132000       5.40613000       0.29098478      -0.93699859      -0.44485421
Zn       5.87820000       4.44543000       3.17178000       0.54596198       0.60585844       0.19912859
Zn       3.07955000       4.33879000       1.20600000      -0.24612427       0.53447260       0.60219603
Zn       2.76283000       1.52562000       7.41086000       1.12296311      -0.76198515      -0.53799564
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.74815172 magmom=7.999815 free_energy=-157.75704182 stress="-0.03213631782636483 -0.011343286479193145 0.009299971742541109 -0.011343286479193145 -0.04069656862639947 0.004053599407009897 0.009299971742541109 0.004053599407009897 -0.04295370375935023" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73756000       0.04041000       8.37057000       0.59749820       0.92462728       1.64140148
Cr       5.86981000       2.99428000       8.43964000      -1.15402075      -0.58432151       2.74759413
Cr       2.95346000       2.92830000       4.21017000      -2.00940527       1.08486285      -0.59551348
Cr       2.95041000       0.02083000       4.17129000      -0.97805383      -1.25739451       1.02224449
O        5.84995000       0.17150000       1.92156000      -0.28672616      -0.55449544      -0.70382581
O        0.03988000       5.64788000       6.61373000      -1.03992205       2.30504539      -2.34070163
O        0.00294000       2.95503000       1.83559000      -0.13923610       0.23378659       0.24196819
O        0.01082000       3.12285000       6.65651000      -0.07382014      -1.27546921      -2.44949514
O        2.74551000       2.96225000       6.09526000       0.07655745       0.56079902       0.57839798
O        2.89381000       2.82630000       2.23455000       0.64768588      -0.68991146       0.40584791
O        2.81441000       5.81526000       6.11620000       0.64632411      -0.52870385      -0.45491244
O        3.06616000       0.04980000       2.26680000       0.56529406       1.18550839       0.28761059
O        1.62957000       4.55580000       3.90666000       1.77584460      -0.66367370       1.55259105
O        4.22747000       1.57245000       4.35196000       0.93360991      -1.04278124      -0.18934709
O        4.25261000       4.38414000       4.39609000       0.51956806       0.56270855      -1.71627823
O        1.64678000       1.45179000       4.12199000      -1.02081937       0.32194984       0.43095310
O        4.37343000       1.49632000       8.34969000       1.27026015       0.19854457       0.65823308
O        1.29485000       4.38357000       0.10412000       0.85178324       0.69186622       1.42153378
O        1.03804000       1.42605000       8.25454000       2.21775415       0.78125082       0.81519556
O        4.64279000       4.57674000       8.44065000      -2.51420432      -2.38687891       0.76742923
Zn       4.56420000       1.59124000       2.20533000      -1.36148407      -0.20173349      -0.26944509
Zn       1.52094000       4.46158000       6.74604000       1.79850076      -0.31631768      -2.43746438
Zn       1.51907000       1.30003000       1.97763000       0.50723732       1.02619544       0.35983034
Zn       4.35145000       4.22873000       6.33635000      -0.76497404       1.11308631       0.07032692
Zn       0.08121000       1.60429000       5.43887000       0.29786412      -1.01044459      -0.36762888
Zn       5.79737000       4.56780000       3.15437000      -0.36978706      -0.51915887      -0.53151592
Zn       3.14291000       4.40348000       1.23230000      -0.77172955      -0.28575110      -0.76471238
Zn       2.81259000       1.39331000       7.30083000      -0.22159931       0.32680430      -0.18031736
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.43575383 magmom=7.9999942 free_energy=-157.44957191 stress="-0.042801922116276085 0.014151150600786498 0.020260956787517742 0.014151150600786498 -0.051151651569524635 -0.003713973317766191 0.020260956787517742 -0.003713973317766191 -0.02565707516033678" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.83143000       0.06184000       8.36981000       0.60707574      -0.15990442      -0.08217860
Cr       5.81163000       2.99634000       0.04785000       0.92690448      -0.40610923      -0.52022354
Cr       2.79741000       2.97064000       4.16693000       1.53505199      -1.93661543       0.91211087
Cr       2.88135000       5.76902000       4.13359000       0.94283674       3.20804461       2.31151816
O        5.81385000       0.19744000       1.86478000      -0.13467356      -0.18124717       0.26704314
O        5.84559000       5.84716000       6.46540000      -0.15302626      -1.22973709       0.72626160
O        0.11063000       2.82719000       1.84517000      -0.70775594       1.02977358       1.17547811
O        0.04684000       3.06235000       6.47267000       0.27780336       1.49450892       1.98962890
O        2.78217000       3.16751000       6.17535000       1.36818035      -2.42758304      -0.32694299
O        2.88551000       2.75485000       2.22097000       0.12968871       0.92166296      -0.22699027
O        2.71206000       5.75357000       6.07118000       1.70184072      -0.07437631      -0.83381646
O        3.10174000       0.13458000       2.36852000      -0.06113603      -0.35999163      -1.50084705
O        1.72553000       4.47725000       3.97835000      -3.02083085      -0.72276122      -0.45383537
O        4.27481000       1.59421000       4.34704000      -0.70919785      -0.73320009       0.26969206
O        4.21880000       4.36410000       4.21234000       0.23081769       0.23046028       0.10944416
O        1.59515000       1.42585000       4.17503000      -0.21063193      -0.20093154      -0.29384117
O        4.59750000       1.32433000       8.34072000      -1.78078563       2.00526442      -0.05120705
O        1.20236000       4.63495000       0.28042000       1.02605074      -1.09118571      -1.12510550
O        1.24547000       1.59777000       8.27988000       0.40050515      -0.84788788       0.66475236
O        4.55149000       4.43862000       0.12291000       1.12178574      -0.07250262      -2.32827906
Zn       4.50294000       1.64214000       2.37622000       0.34104092      -0.33585148      -0.39625939
Zn       1.54609000       4.42218000       6.67907000      -1.98122537       0.33429405       0.32266403
Zn       1.49934000       1.29692000       1.99548000       0.54140310       0.95907214       0.06690105
Zn       4.44864000       4.21548000       6.34530000      -0.80234916       1.38861974      -0.66407902
Zn       0.13411000       1.58311000       5.44876000      -0.41063685      -1.50856333      -1.46720529
Zn       5.70799000       4.67877000       3.10619000       0.95387622      -0.95983461      -0.33651054
Zn       3.15975000       4.46302000       1.23831000      -2.45115571      -0.44678540       0.96803681
Zn       2.86836000       1.27501000       7.17487000       0.31854349       2.12336748       0.82379006
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.60396036 magmom=7.9995737 free_energy=-157.60517404 stress="-0.013679662282836376 0.013600031698827298 0.012354286464445207 0.013600031698827298 -0.03255766046814107 0.004038252235118373 0.012354286464445207 0.004038252235118373 -0.03863468063782647" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06779000       0.11106000       8.35740000      -0.94004876      -0.16545421       0.75593067
Cr       5.81236000       2.95745000       0.15268000       1.41559955       0.27652528      -1.14595852
Cr       2.71603000       2.91646000       4.16289000       1.85891456       0.49852624       0.97744806
Cr       2.84435000       5.74901000       4.18051000       0.18906234       1.91501556      -2.54936586
O        5.73840000       0.18469000       1.80413000       0.38475415       1.21673424      -0.04572237
O        5.71184000       5.88214000       6.50684000       0.94707348      -0.38397479       0.12401698
O        0.07249000       2.93088000       1.95357000      -0.45096425       0.04555110       0.44404855
O        0.13509000       3.13541000       6.62891000       0.03408374      -1.79774321      -0.24785624
O        3.03067000       2.93759000       6.13321000      -0.96769778       0.94234451      -0.71799097
O        2.90433000       2.86109000       2.27262000      -0.25157188      -0.28234038       0.17496603
O        2.92157000       5.66815000       5.91040000      -0.76799566      -0.57974137       3.94138601
O        3.09241000       0.15094000       2.32888000      -0.81217852      -0.20352049      -0.04815591
O        1.45938000       4.27857000       4.04756000       0.32964248       0.90890833       0.63202433
O        4.15736000       1.49923000       4.40715000       0.35904532      -0.51178744       0.01162306
O        4.12279000       4.39967000       4.03396000      -0.11838372      -0.70747301       1.12761225
O        1.60236000       1.41132000       4.19710000      -0.85921474      -0.89245057      -0.40034418
O        4.64346000       1.50373000       8.35270000      -0.38484297      -0.34088033       0.11919215
O        1.28499000       4.66704000       0.24984000       0.58874841      -0.89277757      -1.10153160
O        1.48107000       1.59806000       8.44103000      -1.09259318      -0.85700493      -0.29688277
O        4.57163000       4.26038000       8.43817000      -1.05004225       1.75699655       0.43167763
Zn       4.45667000       1.67580000       2.51800000       1.18283221      -0.55479102      -1.50681248
Zn       1.50981000       4.38494000       6.61233000       1.30876814       0.23903865      -0.39432242
Zn       1.50826000       1.34777000       2.00897000       0.14511073       0.36016769      -0.20379126
Zn       4.49775000       4.27174000       6.32714000      -0.83919822       0.19109829      -0.58667025
Zn       0.15771000       1.50778000       5.40343000      -1.34987553       0.71516621       0.36999382
Zn       5.67177000       4.73146000       3.03199000       0.89771526      -1.53468133      -0.00921547
Zn       3.06867000       4.49538000       1.27109000      -0.20935990      -0.30293240      -0.93242951
Zn       2.94241000       1.26951000       7.08561000       0.45261700       0.94148041       1.07713027
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.05058587 magmom=8.0003147 free_energy=-157.06191861 stress="-0.0062895980063473415 -0.008517825096702347 0.0059355257944355595 -0.008517825096702347 -0.03867991105066561 -0.008186792604332579 0.0059355257944355595 -0.008186792604332579 -0.053687850904383896" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14548000       0.15058000       8.39026000      -1.44724587      -2.18928237       0.71485689
Cr       5.86374000       2.92322000       0.18734000       0.20322839       2.78944879      -1.20401220
Cr       2.74214000       2.86227000       4.21910000      -1.07939937       0.81172205      -0.01487249
Cr       2.81999000       5.79387000       4.14384000      -0.78407155      -1.39466465       1.76833673
O        5.72002000       0.35371000       1.76595000      -0.03957159      -1.10097861       1.14885458
O        5.79256000       5.81695000       6.63100000       0.54096505       0.76074677      -1.45301977
O        5.82102000       3.05046000       2.02710000       0.48925600      -0.71175079      -0.27748693
O        0.21231000       2.92540000       6.77454000      -0.06932740       0.27272231      -2.03064830
O        3.08824000       2.87116000       5.97402000      -0.64845203       0.78628190       1.53853450
O        2.86959000       2.92999000       2.36932000       0.09279163      -0.87559195      -0.66090679
O        3.00405000       5.54635000       6.25551000      -1.14147067       0.90530070      -1.20306060
O        2.92070000       0.13760000       2.30556000       0.58156482       0.01401014      -0.08780022
O        1.27912000       4.30402000       4.21854000       1.58369192       0.20333579       0.43483785
O        4.08464000       1.29958000       4.45776000       1.55367325       0.66802174      -0.67755555
O        3.99725000       4.33553000       4.09489000       1.52135115       0.30593540       0.30883656
O        1.54994000       1.32308000       4.15518000      -0.71940733       0.58783478       0.42918435
O        4.65680000       1.71763000       8.37673000      -1.04272191      -2.21918738      -0.30363241
O        1.41679000       4.51467000       0.00223000      -0.91438346      -0.05247704       1.12678233
O        1.46979000       1.41082000       0.03398000       0.48561712       0.83318901      -0.82757596
O        4.55468000       4.36858000       8.36106000       0.35548314       0.49454310       1.57161163
Zn       4.46738000       1.68152000       2.57812000       0.35709477      -0.26049361      -1.32397829
Zn       1.52386000       4.35709000       6.52790000       0.15030012      -0.43553325      -0.79674733
Zn       1.52630000       1.42514000       2.01396000      -0.31977918       0.99181612       0.27602677
Zn       4.50225000       4.33445000       6.27810000       0.45801010      -0.90541603       0.40089199
Zn       0.10860000       1.46444000       5.37456000      -1.03985738       0.13557951       0.89281560
Zn       5.68373000       4.71217000       2.95633000       0.11470061      -0.12587352       0.50368987
Zn       2.95585000       4.50437000       1.25714000       0.60008470      -0.59040729      -1.70787944
Zn       3.03255000       1.32179000       7.05871000       0.15787497       0.30116840       1.45391662
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.71269179 magmom=8.0001641 free_energy=-157.72217115 stress="-0.0010633239605938956 -0.013126557732129904 -5.307079687478112e-05 -0.013126557732129904 -0.030924576595843935 -0.00024793021246412636 -5.307079687478112e-05 -0.00024793021246412636 -0.049292094775772184" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13008000       0.08315000       8.46641000      -1.60555031       0.04773678      -0.70244455
Cr       0.00015000       3.01658000       0.11541000      -0.92170559      -1.23191269      -1.52083053
Cr       2.72834000       2.87589000       4.27605000       0.58296315      -0.38843056      -0.28519874
Cr       2.76623000       5.77057000       4.19515000       0.77532631       0.17142961       0.64817792
O        5.73116000       0.31476000       1.90167000       0.82516412      -0.04511040      -0.12532286
O        0.14017000       5.86797000       6.60102000      -0.78475051      -1.59402179       0.35124840
O        5.78717000       3.02883000       1.93500000       0.85427779      -0.28480926       0.82225674
O        0.22688000       2.77035000       6.63181000      -0.75335730       2.86165683       0.49926698
O        2.98018000       2.97130000       6.08119000       0.39655790      -0.37451046       1.40107847
O        2.86004000       2.84975000       2.38474000       0.77679127       0.93830690      -0.93407633
O        2.91302000       5.61646000       6.39440000       0.95013521       0.23997918      -1.58749397
O        2.83056000       0.07660000       2.36162000       0.10928515      -0.71379892       0.06096105
O        1.48818000       4.41171000       4.43607000      -0.63781587      -0.14186141      -2.14146773
O        4.20221000       1.15279000       4.38806000      -0.81228946       0.99493129       0.40279590
O        4.12360000       4.32481000       4.22553000       0.60839146       0.16682324      -0.47780698
O        1.44401000       1.32943000       4.18169000       0.83392161       0.50168872      -0.05492787
O        4.61813000       1.60133000       8.38773000       0.90229516       0.00535397       0.28662043
O        1.29936000       4.36300000       8.46699000       0.78092438       0.47878189       0.77984227
O        1.46036000       1.34839000       8.44751000      -0.13293303       0.83096487       0.72126418
O        4.67651000       4.54466000       0.12871000      -0.64231519      -0.29147501      -0.55644566
Zn       4.49552000       1.67208000       2.55719000      -0.23747768      -0.12544871      -1.29921880
Zn       1.54849000       4.30585000       6.39833000      -1.23723688      -0.21294099       1.20045103
Zn       1.52691000       1.55302000       2.02974000      -0.96304804      -0.50634657      -0.19571449
Zn       4.52343000       4.36072000       6.23981000       0.54620504       0.17321596       0.48925399
Zn       5.87533000       1.42698000       5.39294000      -0.47542906      -0.52399899      -0.34115440
Zn       5.70375000       4.67698000       2.91028000      -0.32080521      -0.69699782       1.54896653
Zn       2.87010000       4.47834000       1.15244000       0.89986017      -0.43633787      -0.22615676
Zn       3.13504000       1.39563000       7.11387000      -0.31738462       0.15713218       1.23607579
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.51365866 magmom=7.999988 free_energy=-157.53243108 stress="-0.039520600636641125 -0.004931684121101863 -0.006765234787028544 -0.004931684121101863 -0.04619647203005797 0.01281799227587381 -0.006765234787028544 0.01281799227587381 -0.029462286964610788" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02820000       0.03271000       0.00384000       2.26309291       0.21893463       1.00437354
Cr       5.82562000       3.05493000       8.43437000       1.38167638      -2.46032192       1.85648833
Cr       2.74407000       2.88476000       4.31522000       3.44496332      -0.34424738      -0.19375379
Cr       2.77721000       5.76698000       4.29477000       1.87438700       1.18043012      -0.95748710
O        0.03340000       0.25367000       1.98963000      -0.04609104       0.57637455      -0.34041549
O        0.21119000       5.70239000       6.66824000      -0.91205808       0.99269291      -1.14516930
O        0.03963000       2.92199000       1.89307000      -0.66098103       0.67452752       0.42076729
O        0.03699000       3.08722000       6.54989000      -0.84362703      -1.99626662      -0.25849390
O        2.95214000       3.02110000       6.32357000       0.56259789       0.60510922      -1.12561403
O        2.97852000       2.91996000       2.34341000      -0.09515578      -0.56989023      -0.01562722
O        2.98809000       5.77668000       6.17583000       0.24330950      -0.54485666       0.40307359
O        2.80114000       5.79990000       2.47903000       0.32636743       1.17791657      -0.65238609
O        1.62099000       4.38069000       4.25424000      -2.42034070      -0.18954575       0.00733973
O        4.17404000       1.23801000       4.35492000      -0.43774562       1.17232513      -0.12941714
O        4.31807000       4.33837000       4.27011000      -1.12304377      -0.03840281      -0.09802874
O        1.54339000       1.46778000       4.25120000      -1.29100165      -1.05631984       0.54518626
O        4.72510000       1.40120000       8.46374000      -1.73548144       1.90247075      -0.35846164
O        1.24358000       4.36728000       0.15948000       0.01710129       0.71119015      -1.30914941
O        1.40373000       1.43518000       8.47145000      -0.19309030       0.07524137      -0.24929041
O        4.73593000       4.57917000       0.33364000      -2.24543289      -0.52469511      -0.86974705
Zn       4.51569000       1.64806000       2.46261000      -0.03454423      -0.47010013      -0.83790208
Zn       1.51613000       4.24780000       6.30849000       0.46061057       1.49349318       0.88721245
Zn       1.48470000       1.66647000       2.03567000       0.93744921      -1.23895941       0.19169276
Zn       4.57415000       4.39546000       6.22685000      -1.29090978       0.75886600      -0.28326721
Zn       5.72857000       1.36957000       5.42093000       1.14122558       0.03996825       0.35655081
Zn       5.71520000       4.59673000       2.94128000       0.10367173      -1.05826193       0.67839789
Zn       2.82645000       4.43232000       1.02762000       1.71664929       0.12675841       1.33079080
Zn       3.22937000       1.46755000       7.24752000      -1.14359876      -1.21443097       1.14233715
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.65213884 magmom=8.0000054 free_energy=-157.66698727 stress="-0.03839214719616011 0.01603977717336069 -0.011368316784516146 0.01603977717336069 -0.025418258137898303 0.01102469630419413 -0.011368316784516146 0.01102469630419413 -0.04151738730077468" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03303000       0.02340000       0.07340000      -0.35798320       0.32745078       0.20194642
Cr       5.81490000       2.98277000       8.38780000       0.47670802       0.38269581       1.91514858
Cr       2.88495000       2.89356000       4.32291000      -1.87195800       1.24512552      -0.41319080
Cr       2.87376000       5.83622000       4.28192000      -1.50342443       0.14944472      -0.35843002
O        0.16767000       0.24501000       1.95783000      -1.06495771      -0.59563163       0.62583666
O        0.09124000       5.73594000       6.61937000       0.03442006       0.21191428      -0.20240267
O        0.03488000       2.95927000       1.87907000      -0.25339527      -0.18992133      -0.03046344
O        5.69630000       2.98736000       6.53430000       1.34436381      -0.45535152      -0.35236285
O        3.04185000       3.10111000       6.26118000      -0.47291571      -0.77859092       0.03965064
O        3.07249000       2.90933000       2.38722000      -0.94849096      -0.41647617      -0.48692735
O        3.08066000       5.81344000       6.06092000      -0.58418315       0.31852984       2.33722850
O        2.86681000       5.81485000       2.56377000       0.45495799       0.87577140      -2.73365012
O        1.47346000       4.24274000       4.09730000       1.02939157       1.00440928       1.83265486
O        4.07150000       1.50075000       4.32921000       2.40213901      -1.74320242      -0.17072037
O        4.24131000       4.34618000       4.26751000      -0.27618304       0.40831722      -0.63056426
O        1.58315000       1.47870000       4.43969000      -0.15124611      -0.38506937      -0.37250513
O        4.66679000       1.46812000       0.00398000      -0.04388339      -0.63080602       0.99357790
O        1.18471000       4.51493000       0.09319000       1.21240993      -0.72811714      -0.61484094
O        1.28698000       1.54378000       8.43764000       1.15043488       0.00232261      -0.43828924
O        4.53547000       4.45114000       0.27043000       1.37114155       0.36073174      -1.56491706
Zn       4.53284000       1.60371000       2.33518000       0.20841768      -0.62474686      -0.51653387
Zn       1.49192000       4.26019000       6.27861000      -0.56517950       0.63465255      -0.02019641
Zn       1.49240000       1.70968000       2.04551000       1.16196356      -0.50125351       0.47413911
Zn       4.55366000       4.47040000       6.20954000      -0.69020872       0.17982270       0.60923394
Zn       5.64835000       1.32177000       5.46530000       0.99938978       0.55463503      -0.29293361
Zn       5.72860000       4.47805000       2.99660000       0.31236322       0.45799911       0.11374766
Zn       2.85973000       4.39442000       0.98895000      -0.61883220       0.10772953       1.57137360
Zn       3.24356000       1.48519000       7.40696000      -2.75525966      -0.17238525      -1.51560972
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.48198287 magmom=7.9999492 free_energy=-158.49809829 stress="-0.01928170499365709 0.008442222782683112 -0.013160471914433269 0.008442222782683112 -0.02405836169969408 0.0054079917516669344 -0.013160471914433269 0.0054079917516669344 -0.029248316310221373" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04283000       0.02112000       0.13675000      -0.34336670      -0.38594912      -2.36073504
Cr       5.84543000       2.93449000       8.44046000       0.55451549       1.35439251      -0.89497081
Cr       2.94285000       2.95390000       4.30906000      -0.80185633      -1.23253472      -0.20017728
Cr       2.87244000       0.01386000       4.21582000      -0.54979543       0.42582673       0.36423760
O        0.09347000       0.12090000       2.00533000       0.65966819       0.34044616       0.64659272
O        0.00940000       5.79288000       6.60798000       0.60444247      -0.74659793       0.58833083
O        5.84561000       2.98363000       1.81107000       0.81716059      -0.25780516       1.05080045
O        5.76547000       2.79008000       6.62626000      -0.04980800       2.02841944      -0.51265666
O        3.03601000       3.03551000       6.15693000      -0.09914035       0.14768887       0.83172400
O        2.98213000       2.83345000       2.35592000       0.46136447       1.32862719      -0.17635832
O        3.03530000       5.88526000       6.26953000      -0.39366092      -0.65860833      -1.06424373
O        3.01651000       0.09153000       2.32824000      -0.55449353      -0.30219692      -0.12933980
O        1.54157000       4.30201000       4.27936000      -0.44133584       1.05042404      -0.51718854
O        4.26016000       1.51362000       4.26283000      -0.46458501      -0.53968588      -0.86948064
O        4.10408000       4.44085000       4.15914000       1.45479488       0.23664827       0.16484883
O        1.64296000       1.36424000       4.52626000       0.10880415       0.64383224      -1.11988437
O        4.59171000       1.55511000       0.19992000      -0.51268300      -1.14825834      -0.89483055
O        1.25340000       4.44531000       8.36208000       1.23219563      -0.49188840       0.82192102
O        1.31943000       1.60613000       8.34765000       0.42666867      -0.90863291       1.42137392
O        4.58946000       4.40324000       8.41675000      -0.73817715       0.32355070       0.92032854
Zn       4.55187000       1.53152000       2.19323000      -0.96362374      -0.53218090       0.86346172
Zn       1.44951000       4.31116000       6.26424000      -0.08140236       0.56722436       1.02084800
Zn       1.55585000       1.71044000       2.07902000      -1.07732100      -1.83046184      -0.43980540
Zn       4.48449000       4.55279000       6.22091000      -0.34642910      -1.11111099       1.03216838
Zn       5.63827000       1.30261000       5.48309000       1.13026261       0.47153908      -0.69001559
Zn       5.75928000       4.39421000       3.05358000       0.52099353       0.67506410       0.73438393
Zn       2.88848000       4.36375000       1.03791000       0.25500524       0.41264892       0.08182595
Zn       3.11940000       1.48931000       7.48197000      -0.80819745       0.13957881      -0.67315915
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.66510842 magmom=8.0018458 free_energy=-158.68076187 stress="-0.010483614123399897 -0.004217226335899359 -0.0008764466300218779 -0.004217226335899359 -0.016168018215785465 0.0030667456110716456 -0.0008764466300218779 0.0030667456110716456 -0.036148242882911005" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03643000       0.00151000       0.09387000       0.49783856      -0.96655253       0.38167846
Cr       0.01819000       2.95343000       8.44923000       0.32079157       0.17253163       0.59774128
Cr       2.93659000       2.96910000       4.29196000       0.57334601       0.61595212      -1.44957386
Cr       2.85218000       0.10600000       4.17484000       1.62326125      -1.84186889       0.03716356
O        0.12226000       0.02460000       1.99474000       0.25532349       0.12559537      -0.58451343
O        0.06011000       5.76803000       6.74122000      -0.27706549       1.29051182      -1.92795484
O        0.06513000       2.93514000       1.86680000      -0.15896555      -0.28064822       0.36300894
O        5.86384000       2.95771000       6.65454000      -0.18552316      -0.72359818      -2.13936124
O        3.01209000       2.95750000       6.12250000       0.22240464       0.39095264       1.21659234
O        2.94970000       3.00064000       2.34959000       0.20119126      -1.03399753       0.61424127
O        2.89381000       5.87056000       6.22844000       0.41342043       0.15561213      -0.92252127
O        3.01220000       0.19293000       2.12855000      -0.92143539      -0.85687035       1.21438520
O        1.63363000       4.51685000       4.33253000      -1.09435610      -0.71487716      -0.93089543
O        4.33702000       1.42193000       4.08328000      -0.37310942       0.76522694       1.22431722
O        4.16949000       4.53864000       4.10545000       0.11722053      -0.07020424       1.18845168
O        1.68915000       1.42877000       4.36904000      -1.46908206       1.03291589      -0.16710260
O        4.56311000       1.44887000       0.15623000       0.16356112       0.21120982      -1.52410413
O        1.46466000       4.28889000       8.35264000      -0.89177127       0.68995140       0.67152944
O        1.32606000       1.47233000       0.03486000      -0.37028325      -0.04412766      -0.04825448
O        4.65608000       4.44084000       8.29763000      -0.86684091      -0.18851686       2.34005018
Zn       4.52837000       1.43885000       2.10626000      -0.11611071       0.53657251       0.60162928
Zn       1.41049000       4.39303000       6.29679000       0.90153356      -0.12195114       0.52487014
Zn       1.57606000       1.62142000       2.09883000      -0.27914154      -0.64035436      -0.25100757
Zn       4.39364000       4.57864000       6.27296000      -0.38680797      -0.80511496       0.14509056
Zn       5.69142000       1.30947000       5.47075000       0.49180722       0.59930031       0.05425929
Zn       5.81392000       4.34969000       3.14245000       0.71289011       0.56296823       0.09591953
Zn       2.92405000       4.36349000       1.10662000       0.54577912       1.25111975      -0.64179720
Zn       2.94209000       1.49179000       7.49142000       0.35012393      -0.11173848      -0.68384231
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.02211667 magmom=8.0002424 free_energy=-158.04027531 stress="-0.010974268736502089 -0.014635296075092999 -0.0007483454348505746 -0.014635296075092999 -0.01742604898082907 -0.0022426877494978363 -0.0007483454348505746 -0.0022426877494978363 -0.03961928896347556" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03769000       5.83879000       0.05358000      -0.87338129      -0.15231919      -1.00410539
Cr       0.09049000       2.99575000       8.47295000      -1.67539265      -2.44954697      -0.30366447
Cr       2.94551000       3.00078000       4.24057000      -0.48147844       0.89974531       1.77959235
Cr       2.91556000       0.11075000       4.13877000      -0.33688856      -0.54994006       0.40719035
O        0.18049000       5.82850000       1.82125000      -1.14117125       0.02885303       1.88697926
O        0.08307000       0.01377000       6.65027000      -0.05617240      -1.98952394       0.25412840
O        0.13753000       2.84725000       1.94065000      -1.04617275      -0.22528437      -0.12080290
O        0.02844000       3.05242000       6.42145000      -0.28617497       0.59764344       1.03241521
O        3.02096000       2.95548000       6.10973000      -0.52979282       0.39721630       0.57767755
O        3.00833000       3.05003000       2.52011000       0.60638339      -0.57992597      -3.25850656
O        2.82854000       5.89879000       5.98913000       0.21723464       0.69832914       1.58754826
O        2.86044000       0.11138000       2.21971000       1.34386049       0.08257225       0.30198126
O        1.63295000       4.59598000       4.15910000       0.60888219      -0.50534676       0.70680343
O        4.25744000       1.47961000       4.12146000       0.11710712      -0.05566869       0.52480004
O        4.24118000       4.53869000       4.26893000       0.38967952       0.03654442      -0.29182298
O        1.52651000       1.74686000       4.13889000       0.23839940      -1.59297913       0.79661190
O        4.63087000       1.35900000       8.26681000      -0.73859023       0.71554802       1.65424936
O        1.45197000       4.23621000       0.00488000       0.35761882       1.66062038      -0.62477980
O        1.25527000       1.35109000       0.16501000       1.76421515       1.16091381      -1.75923621
O        4.62020000       4.42372000       0.11160000       0.01946856       0.02549612      -1.18482917
Zn       4.49309000       1.36386000       2.05611000       0.50272331       0.56208236      -0.35478343
Zn       1.41341000       4.47451000       6.35875000       0.44735203      -0.62010993      -0.52793469
Zn       1.56876000       1.48617000       2.11332000      -0.89825489       0.90651182       0.33116454
Zn       4.28438000       4.56256000       6.34066000       1.10794948      -0.62088804       0.60073548
Zn       5.78005000       1.35938000       5.45392000       0.18092045       1.87400846      -1.36148885
Zn       0.01826000       4.33215000       3.23228000      -0.59578094      -0.05194844      -0.84301271
Zn       2.99149000       4.42618000       1.15572000      -0.00953566      -0.14560628      -0.01027911
Zn       2.77524000       1.48159000       7.45979000       0.76699232      -0.10699708      -0.79663110
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.36092438 magmom=7.9999709 free_energy=-158.36994838 stress="-0.022435562155470448 -0.0004587952042596676 0.015566222847233298 -0.0004587952042596676 -0.013910679990369261 -0.01050361125079775 0.015566222847233298 -0.01050361125079775 -0.026710156124130607" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.87259000       5.78120000       8.47838000       0.46990924       1.77220682       0.61806385
Cr       0.07920000       2.94048000       8.48362000      -0.78499226      -0.97155086      -0.45444674
Cr       2.92346000       3.06004000       4.25059000       1.03012438      -0.63261100      -0.94215780
Cr       2.97458000       0.08697000       4.15774000       0.44121477       0.81682874       2.05373331
O        0.02295000       5.76625000       1.87551000       0.17203720       0.92755690       0.52951253
O        0.02955000       5.78012000       6.58809000      -0.69875469       0.92530913      -0.70142907
O        0.00027000       2.73396000       1.87810000       0.37064110       0.60137266       0.34640972
O        0.00853000       3.18228000       6.48131000      -0.12137924      -1.10451418       0.77729217
O        2.93184000       3.03969000       6.11796000      -0.44270714       0.30325043       0.77030166
O        3.15687000       2.91820000       2.32360000      -0.57729277      -0.61113522       0.28384314
O        2.81697000       0.13337000       6.03793000       0.04280786      -1.46763857       0.46515782
O        2.97554000       0.05368000       2.34916000       0.10395233       0.78710416      -1.42582939
O        1.76779000       4.51087000       4.12535000      -0.87346405       0.23263924       0.27030641
O        4.19337000       1.56550000       4.27650000       0.21750218      -0.41742460      -0.16795291
O        4.29659000       4.54335000       4.36007000       0.21766607      -0.00525438      -0.66499922
O        1.46749000       1.80742000       4.10065000       0.44768000      -1.46281585       0.54902353
O        4.67773000       1.39833000       8.22906000      -0.90546451      -0.02542520       1.10813040
O        1.36468000       4.39146000       0.03427000       0.68030358       0.11368469      -0.05664313
O        1.32964000       1.45354000       0.00478000      -1.31913382      -0.50367780       1.67368020
O        4.64903000       4.33902000       0.18306000      -0.66413709       0.25295492      -1.89434300
Zn       4.48144000       1.32339000       1.99825000      -0.05195664       0.81669559       0.10037377
Zn       1.44998000       4.52193000       6.38332000       0.81348656      -0.65294344      -0.46812163
Zn       1.52120000       1.39271000       2.14071000      -0.50304374       0.58157354      -0.55345099
Zn       4.23661000       4.51800000       6.43286000       1.02875974      -0.01488922       0.20361300
Zn       5.87355000       1.49426000       5.38308000      -0.18268154       0.34706772       0.41642698
Zn       0.07164000       4.31436000       3.27305000      -1.00269205      -0.32901527      -1.05266269
Zn       3.05324000       4.48626000       1.20509000      -0.70324857      -1.07451253      -0.42562812
Zn       2.67216000       1.46563000       7.36330000       2.79486310       0.79516355      -1.35820380
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.04654533 magmom=8.0004105 free_energy=-158.06061698 stress="-0.039636692949801405 0.008367166575746354 0.009470013607129025 0.008367166575746354 -0.040598811520243604 -0.0019399773031565136 0.009470013607129025 -0.0019399773031565136 -0.027354621444991695" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82984000       5.80333000       8.42270000       0.94740721       1.02142552       0.34222237
Cr       5.87526000       2.82879000       8.47271000       0.26480945       1.70720174       1.13061215
Cr       2.95843000       3.05028000       4.21714000       0.99222987      -0.81969097      -0.78013112
Cr       3.06973000       0.09438000       4.28877000      -0.94543637       0.20072624      -0.94630044
O        5.77092000       5.86995000       2.02231000       1.23639471      -0.27598615      -0.81308893
O        5.73705000       5.76884000       6.48030000       1.09758770       1.04384340       0.22719088
O        5.82533000       2.78375000       1.83855000       0.53830802       0.86244748       1.30359249
O        5.85283000       3.09002000       6.73503000       0.73580077      -0.64544331      -2.73679428
O        2.75712000       3.16999000       6.20638000       1.26238415      -1.43706176      -0.16086682
O        3.15873000       2.72326000       2.15124000      -1.45612515       1.27142037       1.09253007
O        2.84093000       5.90042000       6.15144000       0.42826193       0.01101166       0.45114955
O        3.10817000       0.12740000       2.34348000      -1.58170032      -0.79424760       0.25246398
O        1.79231000       4.49258000       4.16240000      -1.25481055       0.39824132      -0.46757704
O        4.16750000       1.58615000       4.42555000       1.18018948       0.31027561       0.14156344
O        4.31835000       4.54749000       4.29498000       0.39438502      -1.07510386       0.28982673
O        1.60638000       1.59958000       4.20910000       0.16964127      -0.28958410      -0.33876302
O        4.61116000       1.45646000       8.43104000      -1.38681446      -1.05900732      -0.93706294
O        1.36762000       4.57770000       0.05476000       0.02375241      -0.85733532       0.21413454
O        1.21507000       1.47865000       0.03610000       1.51149351      -1.16630736      -0.58428033
O        4.61552000       4.32103000       8.40403000      -1.23949977       0.29231697       2.14016303
Zn       4.47170000       1.32993000       1.94649000      -0.20808493       1.31028714       0.69531162
Zn       1.51417000       4.54212000       6.38413000      -2.50649112       0.33524127       0.45858246
Zn       1.43962000       1.32571000       2.14645000       0.47030693       0.23924881       0.14226812
Zn       4.24491000       4.46280000       6.54054000       0.04073341      -0.12666753      -1.59616307
Zn       0.07379000       1.66915000       5.32261000      -0.67182110      -0.79374574       0.73371407
Zn       0.07542000       4.27875000       3.25025000      -0.44693202       0.34427751      -0.77945785
Zn       3.07905000       4.48681000       1.24295000      -0.13888476      -0.99204715      -0.55728198
Zn       2.69316000       1.50256000       7.20219000       0.54291469       0.98426312       1.08244232
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.17458247 magmom=7.9998694 free_energy=-157.18239413 stress="-0.014238012909344285 -0.002614231368517046 0.004819079550758104 -0.002614231368517046 -0.035538939609272825 -0.0061041748787450546 0.004819079550758104 -0.0061041748787450546 -0.030680683229203195" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84332000       5.85745000       8.40348000       0.33775188      -0.59024189       0.03213631
Cr       5.76580000       2.78466000       0.02432000       0.63247573       1.47278362      -0.13850867
Cr       3.04526000       2.98511000       4.12258000      -1.53404968       0.55022717       1.33719335
Cr       3.14147000       0.09472000       4.38040000      -0.58744343      -2.31324283      -1.38573727
O        5.86211000       0.01944000       1.97889000      -1.09289943      -0.25165349      -0.54279556
O        5.74228000       0.05948000       6.46607000       0.59016467      -1.11740765       0.99267880
O        0.06296000       2.98960000       1.89829000      -0.40865781      -2.51943612      -1.03491686
O        0.03587000       2.88252000       6.68975000      -0.23210588       2.91769054       1.28401672
O        2.80674000       3.09247000       6.17453000       0.16568322       1.71499513      -1.38782379
O        2.86515000       2.77668000       2.29919000       0.61998096       0.09891226      -0.18649436
O        2.98218000       5.76798000       6.19560000      -0.56083636       1.49250650       0.59772362
O        2.95726000       0.06884000       2.47576000       0.95848938       0.10797600      -0.61650288
O        1.66148000       4.51223000       4.16791000       1.02927930      -0.91905260       1.03904844
O        4.27547000       1.62695000       4.57109000       0.46761017      -0.15962529      -1.46379743
O        4.28614000       4.40373000       4.24835000       0.82826703       0.20956924       0.11023571
O        1.84330000       1.37158000       4.30078000      -2.32423628       2.06995432       0.09746256
O        4.41948000       1.41471000       8.44746000       0.50774050       0.11698747      -0.17580108
O        1.32328000       4.61890000       0.07616000      -0.55712088      -1.24494413      -0.40040875
O        1.25564000       1.32229000       8.48173000       0.24763669       1.38019782       0.00542329
O        4.43399000       4.41837000       0.01344000       1.68201899      -0.64239592      -0.31800575
Zn       4.44133000       1.39847000       1.93352000      -1.08130450       0.00932090       1.07800436
Zn       1.46182000       4.56951000       6.40646000      -1.25083600      -0.37723120      -0.23051692
Zn       1.37737000       1.27339000       2.15105000       1.15999758       0.84734513       0.07380734
Zn       4.27552000       4.39434000       6.57508000       1.09826390      -0.45063993      -0.83100055
Zn       0.13209000       1.80135000       5.29431000       0.99485096      -2.56209259      -1.20821844
Zn       0.05581000       4.26857000       3.17293000      -0.17609264       1.94034236       0.62226304
Zn       3.08218000       4.43197000       1.26064000      -1.50851012       0.31028475       0.62252668
Zn       2.75717000       1.58410000       7.09182000      -0.00611798      -2.09112956       2.02800811
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.16946913 magmom=8.0000966 free_energy=-157.17776652 stress="-0.018857391356087876 0.0018156562155722104 0.0005791097735134297 0.0018156562155722104 -0.030859132013368602 -0.010362466855689124 0.0005791097735134297 -0.010362466855689124 -0.05877083221510456" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00608000       5.89786000       8.40039000      -0.52980563      -0.35234940       1.45267299
Cr       5.69488000       2.81309000       0.06748000       1.52423120       1.11544241      -1.19338257
Cr       3.05577000       2.96052000       4.11938000      -0.50816841      -0.72637074       1.93743985
Cr       3.15732000       0.00223000       4.39568000      -1.01486758      -0.35886273      -0.31518024
O        5.79182000       0.00605000       1.82708000      -0.08435486       0.12246159       1.16800291
O        0.01291000       0.07574000       6.64716000      -0.70753524       0.17434186      -2.00732180
O        0.09457000       2.78189000       1.83416000      -0.71052793       0.29811504       1.82582676
O        0.05120000       3.15172000       6.74990000      -0.66541854      -1.50541041      -1.55189884
O        2.94361000       3.16973000       5.92435000      -0.59279043      -0.96438360       3.22561577
O        2.65187000       2.88090000       2.40827000       0.84847244      -0.90008993      -2.07090049
O        3.09169000       5.87830000       6.26394000      -0.16999324      -1.64863177      -0.34410299
O        2.94061000       5.90734000       2.52178000       0.28515227       0.85214101      -1.15495116
O        1.72858000       4.36662000       4.34504000      -1.25662926       1.14635949      -0.74731910
O        4.37040000       1.57269000       4.39796000       0.25892653      -0.46308293      -1.11581680
O        4.32972000       4.28146000       4.20234000       1.43015553       1.57725764      -0.04543609
O        1.79085000       1.45315000       4.41532000       0.63716026      -0.44493477      -1.34682795
O        4.34822000       1.44991000       8.39769000       0.94638675       0.60361589       0.51510663
O        1.18390000       4.41815000       0.00735000       1.71523030      -0.39880630       0.64109997
O        1.28999000       1.38728000       8.42128000      -0.28076752       0.45354907       0.49250160
O        4.59540000       4.41501000       0.18161000      -1.30565860      -0.21935733      -0.77666081
Zn       4.35500000       1.47456000       1.97401000      -0.79827900      -0.81257886       0.67806997
Zn       1.32811000       4.58148000       6.42472000       2.13534409      -0.19112445      -0.96047052
Zn       1.37340000       1.25466000       2.16304000       0.96670578      -0.02305866       0.30950402
Zn       4.35884000       4.30621000       6.55248000      -0.19731164       1.03895205      -0.07738019
Zn       0.23099000       1.81875000       5.24028000      -1.56199724      -0.34066928       1.49700158
Zn       0.03629000       4.35180000       3.09908000       0.84084509       0.43056004      -0.17648665
Zn       3.00201000       4.38807000       1.29821000      -0.82745001       0.69349247      -0.85778953
Zn       2.82942000       1.59911000       7.07777000      -0.37705510       0.84342260       0.99908368
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.45146403 magmom=8.0011757 free_energy=-157.47031912 stress="-0.017168958018039755 -0.00680948784819517 0.0035731303064087255 -0.00680948784819517 -0.03621911420166942 -3.7712820930959374e-06 0.0035731303064087255 -3.7712820930959374e-06 -0.028917535718918416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05549000       0.00562000       8.46906000      -0.68887893       0.05705022      -0.15899160
Cr       5.74132000       2.89543000       0.05230000       1.98594346      -0.15560182       0.39152765
Cr       3.03592000       2.92477000       4.23255000       1.07082189       0.45214083      -1.07700619
Cr       3.11644000       5.78277000       4.37276000       0.14328671       1.39533467      -1.59470887
O        5.69539000       5.90703000       1.81883000       1.14395951       0.34834473       0.52198432
O        0.01477000       0.11424000       6.59835000      -0.25892794      -0.10024076      -0.52375169
O        5.81251000       2.58792000       2.03478000       0.47671868       1.95005293      -0.47967966
O        5.85324000       3.14251000       6.56697000       0.78861060      -1.45312176       0.09567898
O        2.98410000       3.09238000       6.11716000      -0.55656094       0.56468578      -0.69699510
O        2.67066000       2.81241000       2.27786000       0.87705423       0.01079424       1.05232622
O        3.12949000       5.73860000       6.23981000      -0.68297287       0.66803038       0.74938857
O        2.98805000       0.06794000       2.36928000      -0.93202441      -0.97353344      -0.19607334
O        1.65336000       4.39025000       4.38399000       0.06624892       0.20575806      -1.05692628
O        4.40333000       1.42839000       4.00820000       0.14078872       0.50121278       2.65925092
O        4.44637000       4.39445000       4.17026000      -1.54129693      -0.66816858       0.64015300
O        1.87041000       1.48184000       4.29446000      -1.29912705      -1.23686892       0.55177722
O        4.47226000       1.57340000       8.44517000      -0.43139269      -0.99433616      -0.19709242
O        1.26320000       4.24159000       0.07115000       0.46904727       1.54592722      -0.13904226
O        1.25917000       1.56744000       8.43726000       0.52295468      -0.87569826       0.06696166
O        4.63056000       4.34594000       0.15712000      -1.33850718       0.70157114      -0.19299128
Zn       4.22173000       1.51732000       2.05203000       0.34626649      -0.31493312      -0.58651648
Zn       1.29463000       4.58493000       6.39483000       1.82544123      -0.23396694      -0.38696039
Zn       1.41804000       1.24135000       2.18472000      -0.59517721       0.58629025      -0.13705945
Zn       4.43169000       4.28179000       6.52095000      -1.04392457       2.19672097      -0.30427498
Zn       0.25991000       1.79819000       5.25516000      -1.28749348      -1.17409926      -0.03193958
Zn       0.06675000       4.46815000       3.00873000       0.75022509      -1.21841710       0.27165651
Zn       2.86055000       4.38667000       1.29967000       0.14269596       0.38483158      -1.06828335
Zn       2.89164000       1.62377000       7.13491000      -0.09377922      -2.16975965       1.82758790
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.91474697 magmom=7.9984512 free_energy=-157.93779491 stress="-0.017271446350392284 0.0045608678750731655 -0.005224474443910198 0.0045608678750731655 -0.036060531354621554 -0.007023311883293711 -0.005224474443910198 -0.007023311883293711 -0.02454454915860922" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06454000       0.02484000       0.02401000      -1.76875757       0.07781007      -2.09124056
Cr       0.01264000       2.96568000       0.08219000      -1.30011341      -0.20719470       0.26591680
Cr       3.04243000       2.90037000       4.29114000      -0.41973666      -0.46835807      -0.13751347
Cr       3.07664000       5.71653000       4.27403000      -0.82390433       2.34980122      -0.41874995
O        5.81741000       0.09142000       1.82571000      -0.46851179       0.46300682       0.98689730
O        5.82952000       0.11253000       6.55369000       0.38973915      -1.30643322       0.48769848
O        5.73984000       2.83439000       2.07202000       0.73804946      -0.42157469      -1.16196668
O        5.88076000       2.95900000       6.54472000       0.27759660       2.16752018       1.08924574
O        2.91171000       3.09543000       6.18931000      -0.11105676      -0.13847443      -0.05884114
O        2.83965000       2.81402000       2.38718000      -1.31093091       1.24979098      -0.57697108
O        3.00802000       5.72681000       6.18414000      -0.20338637       0.78936178       0.53893656
O        2.88885000       5.87412000       2.27950000       0.72971944       0.94735382       0.99375850
O        1.61405000       4.49879000       4.19435000       0.00119812      -0.79098882       0.58070142
O        4.37373000       1.35162000       4.15560000       0.10865610       0.42243742       0.74358964
O        4.27649000       4.43949000       4.22564000       2.05350125      -1.37695479      -0.42225913
O        1.89946000       1.31047000       4.22910000      -1.84171565       0.90481857       0.83508089
O        4.60879000       1.52483000       8.46056000      -0.86794948      -0.53854127       0.48304550
O        1.31002000       4.40456000       0.10048000      -0.92556623       0.57826687      -1.36452175
O        1.26715000       1.52762000       8.46828000       1.40782834      -0.37154831       0.27579705
O        4.50304000       4.40226000       0.05139000       0.87577661       0.16257694      -0.02808049
Zn       4.11852000       1.53512000       2.09550000       2.73303900      -1.18805030      -1.07271020
Zn       1.36364000       4.57852000       6.33957000       0.22957389      -0.53901133      -0.06809364
Zn       1.43523000       1.26049000       2.19976000      -0.60121422       1.70935265       0.01284381
Zn       4.45579000       4.35963000       6.48036000      -0.22178055       0.52980175       0.22499891
Zn       0.20806000       1.68893000       5.25739000      -0.38779743      -1.82801525      -0.80825752
Zn       0.13409000       4.51672000       2.92757000      -0.41910896      -0.92436202       1.01438094
Zn       2.74093000       4.39887000       1.25171000       1.81159944      -1.43758535      -0.75518379
Zn       2.94998000       1.54497000       7.28579000       0.31525293      -0.81480652       0.43149787
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.83844042 magmom=7.9999239 free_energy=-157.83904488 stress="-0.028820031961859473 -0.006432078427691909 0.0002850263598104302 -0.006432078427691909 -0.029566761869453936 -6.961071491875311e-05 0.0002850263598104302 -6.961071491875311e-05 -0.05751870552447897" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.85897000       0.05374000       8.45542000      -0.24166168       0.21170563       0.50910922
Cr       0.08809000       3.01499000       0.11217000      -0.78276924      -0.67915296      -2.77202984
Cr       3.04067000       2.85267000       4.33084000      -0.41361427      -0.40055480      -0.32917555
Cr       3.01577000       5.77065000       4.18890000       0.48052745      -0.17008590       2.46003460
O        5.83169000       0.21967000       1.91248000      -0.83922549      -0.55555774       0.32930088
O        5.85121000       5.84316000       6.63001000      -0.14628412       1.55311283      -1.34630649
O        5.83520000       3.00437000       1.83556000      -0.40627384      -1.04506038       2.41120759
O        0.06980000       3.15336000       6.78353000       0.06535457      -1.48427529      -2.22311023
O        2.82411000       3.10570000       6.07722000       0.61782516      -0.49438928       2.00849711
O        2.81630000       2.99010000       2.48624000       0.07020184      -1.82841870      -1.45518508
O        2.86402000       5.88986000       6.12616000       0.69037689      -0.65798653       0.10111733
O        2.91466000       5.88696000       2.39369000       0.31327783       0.48196400      -1.36037901
O        1.66274000       4.42392000       4.13095000      -0.39270010      -0.42396917       1.04095667
O        4.27873000       1.41700000       4.49858000      -0.24057486       0.37695653      -1.49471629
O        4.28544000       4.27038000       4.19682000       0.86877217       1.60587431       0.33197752
O        1.69415000       1.33557000       4.31012000       0.86159353       0.51063722      -1.35016392
O        4.63518000       1.45614000       0.03956000      -1.04895475       1.18064877       0.00929382
O        1.19524000       4.59028000       8.45735000       2.24258318      -0.99179149       1.37290444
O        1.41525000       1.43856000       0.04462000      -0.41039342       1.06197851       0.36660483
O        4.53872000       4.46944000       8.49024000      -0.86311411      -0.27951691       0.92294394
Zn       4.14643000       1.50671000       2.07796000       1.39978557       0.22034224      -0.41344881
Zn       1.43633000       4.55078000       6.28381000       0.03934254      -0.44602730      -0.17718150
Zn       1.41846000       1.36024000       2.21249000       0.22534004       1.28645383       0.03770983
Zn       4.46111000       4.45785000       6.45011000      -1.39145150      -0.25753415      -0.62296718
Zn       0.14318000       1.49495000       5.22713000      -0.97652291       0.16156687       2.12147386
Zn       0.17475000       4.51870000       2.90966000      -0.69781871       0.20283136       1.18013133
Zn       2.71686000       4.36111000       1.17080000       1.14241446       0.48124161      -0.73423987
Zn       3.01091000       1.41456000       7.44695000      -0.16603622       0.37900687      -0.92435918
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.73217446 magmom=8.0000202 free_energy=-158.75223846 stress="-0.016712347348215657 -0.004620058852377932 -0.008432051332302154 -0.004620058852377932 -0.014393085525418249 0.00754763687286979 -0.008432051332302154 0.00754763687286979 -0.02716359315508494" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77355000       0.09166000       8.43643000       1.62031564      -0.02639976       1.81802964
Cr       0.09566000       3.03777000       0.01368000      -0.73891803      -0.29349151       0.01861156
Cr       3.01858000       2.83942000       4.36415000      -0.43673663       1.66213427      -0.51654879
Cr       2.97057000       5.82070000       4.22797000       0.53192669       0.01221279      -0.55825638
O        5.69841000       0.21589000       2.01086000       1.17119910      -0.15225617      -0.44007497
O        0.00376000       0.00550000       6.52879000      -0.11404547      -1.29298132       0.62384188
O        0.00615000       2.91780000       1.88391000      -0.30787998       0.37172298       0.35600233
O        0.09573000       3.04385000       6.65902000      -0.39833226      -0.00401084      -0.55887504
O        2.86689000       2.97192000       6.21742000       0.51732215       0.46399354       0.34004952
O        2.83887000       2.84270000       2.37532000       0.79052193       0.58694743       0.03507852
O        2.91570000       5.89227000       6.12963000       0.24208976      -0.51047385       0.94381588
O        2.98555000       0.06772000       2.34397000      -0.91086178      -0.91912598      -0.10232511
O        1.69883000       4.33862000       4.25189000      -0.33207988       0.36364148      -0.68319162
O        4.15536000       1.48724000       4.49310000       1.43154268      -1.06083189      -0.95432679
O        4.37787000       4.28607000       4.21574000      -0.48689834       0.76434618       0.64954996
O        1.65190000       1.48760000       4.19234000      -0.78971825      -0.98809948       0.86473200
O        4.54366000       1.60357000       0.07642000       0.73244488       0.10412816      -0.51620068
O        1.33493000       4.53827000       0.00886000      -1.56942026       0.21085033      -1.10092323
O        1.40320000       1.51969000       0.14029000      -0.77324513       0.00849995      -0.71930780
O        4.52476000       4.50359000       0.09763000       0.22010847      -0.37002553      -0.82559692
Zn       4.24241000       1.49246000       2.04380000       0.67718408       0.92518358       0.11513986
Zn       1.49225000       4.51028000       6.23924000      -0.75676880      -0.51520444       1.16918332
Zn       1.40998000       1.49554000       2.22099000      -0.57034888      -0.51000556      -0.63783340
Zn       4.40544000       4.52834000       6.40116000      -0.01777501      -0.99431083      -0.20900068
Zn       0.05213000       1.34988000       5.29638000       0.29889078       1.88526382      -0.28979373
Zn       0.16953000       4.52837000       2.95717000      -0.66085361      -0.65342091       0.87227298
Zn       2.76891000       4.34282000       1.08234000       2.02491122       0.18356831       1.41206326
Zn       3.04552000       1.32811000       7.52509000      -1.39457508       0.74814526      -1.10611555
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.82681083 magmom=8.0001965 free_energy=-158.83938065 stress="-0.027488543234396447 0.003824646234658126 -0.004116547304695261 0.003824646234658126 -0.026815232985079897 0.0029652457465193845 -0.004116547304695261 0.0029652457465193845 -0.009760490645651543" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77681000       0.12717000       0.03090000       1.48376035      -0.92356209       0.01532797
Cr       0.06445000       3.04709000       8.36181000      -1.19201111       0.83097753       0.48566993
Cr       2.97967000       2.91691000       4.39027000       0.47383916      -0.75322551      -1.07701049
Cr       2.96042000       5.87168000       4.23746000       0.02221504       0.66827864      -0.94768569
O        5.79010000       0.14234000       1.92630000       0.12461608       0.20240771       0.22955584
O        0.02042000       5.79834000       6.65804000       0.00197538       0.27502566      -0.84795630
O        5.86627000       2.92214000       1.98652000       0.00390876       0.51883434      -0.83742952
O        0.00893000       2.90560000       6.49136000       0.02245439       1.26728020       0.45803901
O        3.02534000       2.88929000       6.31131000      -0.45428408       0.75472110      -0.32666616
O        3.01569000       2.79916000       2.29705000      -0.83475815       0.80078862       0.29742160
O        2.99507000       5.80350000       6.22565000      -1.27445235       0.79792174       0.02535616
O        2.87263000       5.87122000       2.36444000      -0.20540402       0.46011183      -0.46701119
O        1.70860000       4.39109000       4.26387000      -0.86486646       0.32203503      -0.04120386
O        4.20960000       1.35903000       4.25542000       0.53859341       0.28919518       0.33091484
O        4.28944000       4.45927000       4.32590000       0.64303188      -0.54523844      -0.66231767
O        1.61761000       1.48438000       4.24144000      -0.25271538      -0.45566728       0.45269566
O        4.63068000       1.71740000       8.47777000      -1.33230029      -1.32574913       0.10142629
O        1.19663000       4.49361000       8.43904000       1.69851880       0.22551324       0.85797646
O        1.18519000       1.58196000       0.06448000       2.13122923      -1.18551278      -0.62724824
O        4.61921000       4.53006000       0.05830000      -1.07032011      -0.26701948      -0.36828415
Zn       4.37940000       1.52035000       2.02468000      -0.09769392      -0.25659492       0.89594335
Zn       1.51052000       4.43570000       6.25184000      -0.71697544      -0.56650401       0.95932511
Zn       1.37967000       1.60912000       2.19891000       0.82458164      -0.66197146       0.37371100
Zn       4.35068000       4.53471000       6.34328000       1.66408985      -1.90766329       0.62175187
Zn       5.84289000       1.30352000       5.36726000       0.30367702       0.55498971      -0.48513101
Zn       0.12430000       4.50744000       3.05227000      -0.65249342      -0.28981556       0.61019153
Zn       2.91819000       4.33857000       1.06320000      -0.03945055       0.09458393       0.46261223
Zn       3.00666000       1.28483000       7.53706000      -0.94876572       1.07585948      -0.48997456
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.92577784 magmom=8.0000453 free_energy=-157.94372273 stress="-0.023833852494322957 -0.005235847353590345 -0.0011152872328818344 -0.005235847353590345 -0.012471684869563666 0.004265301154243382 -0.0011152872328818344 0.004265301154243382 -0.040665084712987465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.86587000       0.11849000       0.11601000       0.38716105      -1.30089284      -2.81884798
Cr       5.85186000       3.07415000       8.22863000       0.94509120      -0.86479481       3.84992205
Cr       2.95121000       2.97137000       4.37782000       0.07791777      -0.67947671      -2.73683805
Cr       2.94596000       0.04763000       4.17322000      -1.23213617      -1.11632166       0.56407002
O        0.11159000       0.05891000       1.87152000      -0.50320027       0.51802396       1.88573782
O        0.01389000       5.66638000       6.73758000      -0.32890683       1.26768947      -1.71794522
O        5.83105000       3.04432000       1.88158000       0.42797314      -0.74466556      -0.49794354
O        5.81826000       3.00298000       6.45780000       0.23538082      -0.20561563      -1.80840079
O        3.11578000       2.93568000       6.19343000      -0.84304187      -0.09996627       1.42531499
O        3.05868000       2.92511000       2.35937000      -0.93941748      -1.06700141       0.05425868
O        2.84734000       5.82558000       6.26963000       0.65361051      -0.81580452      -1.26215960
O        2.71861000       5.82906000       2.40076000       0.80160859       1.07939223      -1.19216330
O        1.64432000       4.43595000       4.24076000      -0.30750637      -0.43095809       0.98853136
O        4.34171000       1.33164000       4.03259000       0.11030131       1.07849342       1.40587841
O        4.19293000       4.55474000       4.29280000       1.14347631      -0.60419434      -0.42254766
O        1.63230000       1.39974000       4.44479000       0.17376867       0.82674144      -0.82878804
O        4.59104000       1.53870000       8.36588000       0.10671399      -0.07913750       0.88771953
O        1.26705000       4.48194000       8.49250000       0.78464309      -0.25925546       0.04087829
O        1.23452000       1.52315000       8.32868000      -0.12168705       0.78979574       1.20829684
O        4.59876000       4.48860000       8.43793000      -0.89901601       0.34617916       0.27872976
Zn       4.53121000       1.55176000       2.05087000      -1.01049583       0.23087523       0.32691524
Zn       1.49159000       4.32048000       6.32576000       0.27466174       0.60771248       0.09131841
Zn       1.38150000       1.70574000       2.18121000       1.04569796      -0.02305804       0.11363042
Zn       4.36720000       4.45146000       6.31605000       0.07486319       0.74384168       0.53069792
Zn       5.75601000       1.30570000       5.42170000       0.38105736      -0.35521443       0.08327641
Zn       0.03434000       4.46032000       3.18576000      -0.38782357       0.04998055      -0.14064951
Zn       3.09582000       4.34227000       1.08128000      -1.21174870       0.35608333       0.36795081
Zn       2.90106000       1.29642000       7.51356000       0.16105345       0.75154859      -0.67684330
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.29107969 magmom=7.9999065 free_energy=-157.31330828 stress="-0.02779665280458448 -0.0003902598077406673 0.00860297482253712 -0.0003902598077406673 -0.018134108389056828 0.00487339808148073 0.00860297482253712 0.00487339808148073 -0.028635803995873663" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.12988000       0.02109000       0.05231000      -0.93203251      -0.97924630      -0.19906291
Cr       5.79651000       3.06696000       8.27566000       1.02478950      -2.02024583       0.58354850
Cr       2.91534000       2.99159000       4.25772000       0.66345317       0.31588395       1.59412863
Cr       2.87322000       0.09972000       4.12714000       0.32418768      -1.18709405       0.89838313
O        0.18594000       0.08429000       2.03130000      -0.53287503       0.48853905      -0.52128374
O        5.83505000       5.80912000       6.54240000       0.58806153      -2.21362691       1.57327364
O        5.87705000       3.05049000       1.66401000      -0.30391311       0.24831167       2.31197612
O        5.82750000       3.06625000       6.29953000       0.04581997      -0.50198919       0.77440789
O        3.02774000       2.94166000       6.11026000       0.35767922      -0.42072551       0.87370873
O        2.91541000       2.89604000       2.47217000       0.97431598       0.60577186      -2.42569519
O        2.80347000       5.74549000       6.04280000       1.03212305       0.26481699       1.05525525
O        2.73005000       0.10368000       2.32733000       1.11932673      -0.24298536      -0.65774917
O        1.61006000       4.35908000       4.34636000      -0.32327639       0.35421021      -1.23988783
O        4.37498000       1.47999000       4.09296000      -1.17383716       0.05415679       0.15046325
O        4.20007000       4.48056000       4.14178000      -1.26573740       0.40691802       0.82366532
O        1.72808000       1.49756000       4.45828000      -1.27362747      -0.09055559      -0.89386848
O        4.55635000       1.32520000       8.43576000      -0.62239241       1.25766158       0.34154370
O        1.45846000       4.39769000       0.06904000      -0.71975280       0.50102275      -1.21939469
O        1.17842000       1.56140000       8.33528000       0.92919491       0.24043779       0.47393776
O        4.53108000       4.46131000       8.35490000       0.59210081       0.62382253       0.04894813
Zn       4.64463000       1.59054000       2.09340000      -1.10079726      -0.80824985      -0.02612241
Zn       1.47923000       4.23028000       6.42352000       0.44668815       1.27867261      -0.01594650
Zn       1.43581000       1.79926000       2.17186000      -0.71841792      -1.64678816      -0.70097745
Zn       4.39653000       4.39505000       6.31236000      -0.64912282       1.06953923      -0.51085938
Zn       5.68529000       1.29823000       5.48624000       0.40935371       1.86706419      -1.44658898
Zn       5.80663000       4.40825000       3.30824000       1.69625545       0.27992040      -1.63457889
Zn       3.21187000       4.36434000       1.13649000      -1.76413526       0.49869890       0.93049114
Zn       2.80955000       1.34278000       7.43386000       1.17656768      -0.24394177      -0.94171560
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.11928968 magmom=8.0000341 free_energy=-157.13443463 stress="-0.029587414168064735 0.0038736226327538733 0.00035189074205719433 0.0038736226327538733 -0.03811934081868236 0.002539907103355481 0.00035189074205719433 0.002539907103355481 -0.029857891744864987" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.22614000       5.79024000       8.45447000      -2.10930180       1.68404660       2.30200362
Cr       5.80547000       2.96965000       8.39953000      -0.76067168      -0.59337043      -0.55003109
Cr       2.89354000       3.00300000       4.20171000      -0.62383567      -0.41457842       0.51826793
Cr       2.81379000       0.09564000       4.11447000      -0.30468215      -0.30981631      -0.35542682
O        0.12878000       0.17886000       1.99533000       0.48149673      -0.96657004      -0.07496529
O        0.02806000       5.69064000       6.62939000       0.37503340       1.14613568      -2.13037107
O        5.86634000       3.12100000       1.78711000      -0.04571893       0.18034210       1.30538878
O        5.84807000       2.99224000       6.37483000      -0.44481509       0.22602167       1.04937896
O        2.94595000       2.88154000       6.14469000       0.19274001       1.15801041      -0.22566990
O        2.97675000       2.96823000       2.23640000       0.16843654      -1.60830290       1.29787125
O        2.96910000       5.75472000       5.92293000      -0.44722894       0.67047289       2.26506769
O        2.97498000       0.24712000       2.27161000       0.15967299      -0.79292896      -0.14131716
O        1.55140000       4.35075000       4.24862000      -0.18323202       1.14145996      -0.01795946
O        4.15444000       1.59532000       4.23901000       1.26518398      -1.10061788      -0.53778309
O        4.01458000       4.42794000       4.10405000       1.84535714       0.89058525      -0.00359458
O        1.64991000       1.61585000       4.24102000      -1.45610597      -1.07173797      -0.04229363
O        4.52956000       1.34571000       0.07111000      -0.01739721       0.48590695      -1.11400255
O        1.44419000       4.38933000       8.42141000       0.52232088       0.31114929       1.41529219
O        1.13458000       1.57189000       8.48585000       2.51760862      -1.54996302      -0.85183045
O        4.65218000       4.48849000       8.33112000      -1.16995674       0.09887937       1.03107249
Zn       4.69028000       1.59000000       2.14273000      -2.09945823      -0.51037732       0.10639019
Zn       1.49400000       4.20317000       6.51401000       0.87736387       0.50841190      -2.16601219
Zn       1.46591000       1.80464000       2.13202000      -0.07657924      -1.39051094      -0.59079904
Zn       4.39219000       4.39332000       6.28154000      -0.22368947      -0.23651981       0.06848471
Zn       5.63583000       1.35744000       5.49978000       0.40165161      -0.40701485      -0.40667570
Zn       5.76993000       4.37330000       3.34999000       0.46194278       0.73317893      -1.38043764
Zn       3.23565000       4.42341000       1.24532000      -0.14222647       2.37012369      -1.48568339
Zn       2.78851000       1.37873000       7.28292000       0.83609106      -0.65241584       0.71563523
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.58783438 magmom=7.9999108 free_energy=-157.60237488 stress="-0.015069129455867792 0.0002698706711773784 0.010036465905969112 0.0002698706711773784 -0.036492214285842116 -0.010015160165043398 0.010036465905969112 -0.010015160165043398 -0.026315227511526054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.18934000       5.73062000       8.48760000      -0.57117419       1.82451430       0.14207672
Cr       5.79396000       2.82801000       0.03705000       0.81224668       1.07334577       0.74584963
Cr       2.82548000       2.98815000       4.18335000      -0.24191514       0.18653480      -1.26076047
Cr       2.74502000       0.07933000       4.08970000       0.58041715      -0.32076411       1.61546669
O        0.13586000       0.07512000       1.82970000      -0.22590992      -0.07317570       0.45644990
O        0.19710000       5.71932000       6.51550000      -0.66950457      -0.02775510       0.37338516
O        5.83853000       3.13390000       2.02548000       0.63433226      -2.28057794      -2.16821764
O        5.78798000       2.93323000       6.72469000       0.43918116       0.50880176      -2.00560640
O        2.91668000       3.02508000       6.09706000       0.15593479      -0.51211173       0.32273484
O        3.12750000       2.84175000       2.19517000      -1.14168298       0.98755253       0.59430416
O        3.06967000       5.88586000       6.08626000      -0.47572056      -1.55952869      -1.45471468
O        3.23086000       0.21905000       2.31146000      -1.30152512       0.23460738       0.08371412
O        1.57731000       4.54273000       4.11237000      -0.00797414      -0.36548739       0.36566587
O        4.06290000       1.53287000       4.29650000       0.94440426      -0.03752069      -0.17090692
O        4.06183000       4.52253000       4.13646000       0.73957569      -0.40813760       0.77956583
O        1.35090000       1.49990000       4.03269000       0.70376507       0.08848674       1.22014777
O        4.56661000       1.56715000       8.46978000      -0.31469411      -1.29188928      -0.05238477
O        1.47145000       4.40556000       0.01728000       0.24444666      -0.70245536       0.59707923
O        1.41994000       1.39111000       8.47698000      -0.86807790       0.41329612       0.38103956
O        4.66808000       4.45066000       0.01244000      -0.09914216      -0.26931249      -0.55305655
Zn       4.63762000       1.55484000       2.20010000      -0.09508090      -0.14554639       0.15234276
Zn       1.55319000       4.21265000       6.51386000      -0.72234964       1.32899465      -0.27975416
Zn       1.48610000       1.72456000       2.05240000       0.50888924      -0.38147351      -0.65351904
Zn       4.37415000       4.38957000       6.24419000       0.92886999       0.45927864       0.52563615
Zn       5.60906000       1.41566000       5.48310000       0.67296929      -0.38673508      -0.37839730
Zn       5.75901000       4.39813000       3.32080000      -0.11741970       1.74818445      -0.05639440
Zn       3.23688000       4.58991000       1.30616000      -0.70721169      -1.37807440      -0.86761082
Zn       2.81317000       1.39261000       7.15122000       0.19435049       1.28694832       1.54586473
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.22156484 magmom=8.0000141 free_energy=-157.22431705 stress="-0.01037627832922626 -0.0017853690803275517 0.013590094554698924 -0.0017853690803275517 -0.029439446998326842 -0.010018403708815373 0.013590094554698924 -0.010018403708815373 -0.061992716308895975" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13901000       5.73248000       0.04025000       0.17654952       0.36986010      -1.98766755
Cr       5.81973000       2.76918000       0.16506000       0.30297026       1.14798323      -4.16887791
Cr       2.75677000       2.96920000       4.11573000       0.57502057       0.76811864       1.61950793
Cr       2.73273000       0.08269000       4.15739000       0.96543903      -0.24440508       2.32820160
O        0.10793000       5.87052000       1.80149000      -0.64366430       0.67636782       1.97266743
O        0.22099000       5.77831000       6.46632000      -0.70078064      -0.71540789       1.45036286
O        0.04690000       2.81812000       1.92125000      -0.31428802       1.50232056       2.61868708
O        5.82583000       2.98676000       6.76229000       0.79093313       0.42176745      -1.27626005
O        2.91929000       3.05277000       6.00798000      -0.31119828      -0.90663619       0.59858777
O        3.04313000       2.85120000       2.36508000       0.04897711       1.11697526      -1.83579562
O        3.01597000       5.78406000       6.00869000      -0.70975125       0.64472695       0.76066038
O        3.17353000       0.20163000       2.43181000      -0.63308706       0.49129977      -1.40061782
O        1.64004000       4.55991000       4.04651000      -1.55638416      -1.75497186      -0.05835314
O        4.10215000       1.51693000       4.30249000      -0.16842470       0.46327024      -0.24664294
O        4.17897000       4.50463000       4.26889000      -0.35548212      -0.68576370      -0.93549083
O        1.28405000       1.40295000       4.08008000       1.44521443       0.81714104       0.31238192
O        4.55819000       1.52989000       8.34350000       0.02061388      -1.43880515       0.73126182
O        1.48598000       4.38702000       0.23300000      -0.19834180      -0.59967652      -1.18415858
O        1.48564000       1.29203000       0.00703000      -0.92530497       0.45761672      -0.23368373
O        4.68280000       4.36015000       0.09444000      -0.40030709       0.26915097      -0.36319840
Zn       4.57091000       1.51044000       2.25909000       0.12126433      -0.40502836       0.14468130
Zn       1.57316000       4.29105000       6.49083000      -1.10947723       0.72670998       0.61012384
Zn       1.53755000       1.62200000       1.94741000       1.29053071      -1.13847728       0.64237232
Zn       4.40896000       4.40798000       6.24470000       1.57703289      -0.11605984       0.97999450
Zn       5.61853000       1.44985000       5.45763000       0.84339151       0.14931574       0.44884201
Zn       5.74785000       4.49506000       3.26079000       0.47235170      -0.00965276      -1.02970192
Zn       3.20118000       4.69741000       1.30191000      -0.77851897      -2.10998305      -1.24996198
Zn       2.85345000       1.44747000       7.09907000       0.17472152       0.10224322       0.75207772
28
Lattice="5.881599903 0.0 0.0 0.0 5.909699917 0.0 0.0 0.0 8.493300438" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.84550066 magmom=8.0000593 free_energy=-157.86213919 stress="-0.017322282630826417 0.011713743557579193 0.0042880132007977936 0.011713743557579193 -0.03812157827487381 0.001331703310546772 0.0042880132007977936 0.001331703310546772 -0.04100463827589513" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10939000       5.74343000       0.00321000      -1.41385423       0.17746227       1.65139798
Cr       5.87306000       2.79619000       0.09828000       0.12503016      -0.11074078      -0.55522767
Cr       2.73983000       2.98171000       4.10847000       1.27322144       0.65594158       0.36652239
Cr       2.78212000       0.08940000       4.31654000       0.24512423      -1.25935961      -2.25729304
O        5.85344000       0.05572000       2.02189000       0.58823886       1.05166508      -1.99209904
O        0.06676000       5.73638000       6.67107000      -0.28962804       1.01460017      -1.92900579
O        0.07375000       2.74778000       2.06756000      -0.29981062       0.38812949      -0.60572521
O        0.12565000       3.07154000       6.55314000      -0.72911706      -1.02463548       0.36426901
O        2.87620000       2.95207000       6.01472000       0.30722255       1.65534571       0.24078037
O        2.92004000       3.08300000       2.28130000       0.47351562      -1.88558246      -0.05768912
O        2.83351000       5.72978000       6.05872000       0.85952406       0.40316196       2.23865486
O        2.91432000       0.24538000       2.40246000       1.26722394      -1.13129596      -0.02644450
O        1.53497000       4.29955000       4.03717000      -0.15209735       1.75222392       1.41265224
O        4.10334000       1.56842000       4.28259000       0.57950346      -0.94031073       0.56107769
O        4.16885000       4.34461000       4.25819000      -0.22080051       1.25428379      -0.11222869
O        1.55752000       1.44188000       4.25643000      -1.25334463      -0.04434687       0.36409971
O        4.54821000       1.18925000       8.36852000       0.30268533       0.87539236       0.44932379
O        1.38208000       4.33688000       0.20768000      -0.09816824       0.39540797      -0.53410898
O        1.32036000       1.31288000       8.45019000       1.04111259       0.46967036      -0.75025987
O        4.68031000       4.28211000       0.08326000      -1.15117375       0.60858127      -0.31906990
Zn       4.51553000       1.44829000       2.32048000       0.01780888       0.60373761      -0.61839848
Zn       1.53370000       4.40831000       6.50031000       0.05658486      -1.11650200       0.00941080
Zn       1.64562000       1.46937000       1.87129000      -1.28666018       1.27669182       0.38773083
Zn       4.51910000       4.42493000       6.29336000      -0.66026803      -0.87905525      -0.07494780
Zn       5.67340000       1.48879000       5.45476000       0.70403807       0.15549602       0.19500478
Zn       5.75231000       4.58114000       3.15190000      -0.41432169      -2.31831254       0.40519194
Zn       3.12198000       4.68746000       1.22950000      -0.03051348      -0.75229390      -0.83380284
Zn       2.90401000       1.51186000       7.10844000       0.15892374      -1.27535581       2.02018454
