13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-92.62561489 magmom=9.9995245 free_energy=-92.62884808 stress="-0.036606983929595986 0.001176958642086809 -0.011921138420096962 0.001176958642086809 -0.037938169363406056 -0.0069413582220709934 -0.011921138420096962 -0.0069413582220709934 -0.019180880853607325" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65491000       1.68925000       3.11419000       0.22828393      -0.66271223       0.25138790
Cr       4.25668000       4.08807000       3.11419000      -0.46483040       0.52545351       0.25120900
Cr       1.41749000       0.82624000       0.67050000       0.34037185       0.19803758       0.71412807
Cr       2.83157000       1.65048000       3.25531000      -0.36439762      -0.21230315      -0.03547990
O        2.69917000       0.08738000       1.99840000       0.22020585      -0.23851921       0.12539684
O        1.40621000       2.30559000       1.99840000      -0.09932505       0.30891495       0.12549666
O        4.38392000       0.83779000       4.20587000      -0.14622944       0.52136208      -0.83887862
O        2.88943000       3.40174000       4.20587000       0.38147847      -0.38416495      -0.83864021
O        0.14381000       0.08382000       1.93945000      -0.34376177      -0.20001813      -0.02113859
O        4.22510000       2.46275000       2.12604000      -0.30187524      -0.17631099      -0.09963741
O        5.64362000       3.28959000       4.06507000       0.36180392       0.21026517       0.20008224
O        1.27146000       0.74112000       4.19668000       0.13661953       0.07986809       0.14492421
Zn       7.12958000       4.15573000       1.35369000       0.05165596       0.03012729       0.02114981
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.40616868 magmom=10.0010051 free_energy=-91.40806187 stress="-0.07414374334752495 0.0011429260209062713 -0.011790910368275922 0.0011429260209062713 -0.030337008073261236 0.018099839820106805 -0.011790910368275922 0.018099839820106805 -0.03073639872825687" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63899000       1.68431000       3.12558000       0.86846598       0.58508391      -1.10580756
Cr       4.21409000       4.14067000       3.14052000      -0.85371164       0.32095690      -0.61163735
Cr       1.36321000       0.75144000       0.66525000       2.54689923       0.57283439       0.06069572
Cr       2.93959000       1.63511000       3.26212000      -2.81129055      -0.65453847       0.05258995
O        2.67510000       0.00973000       1.98160000       0.53324909       0.75159443      -0.00811353
O        1.52534000       2.37779000       2.01247000      -1.05010207      -1.51758182      -0.14438209
O        4.41334000       0.73886000       4.25454000      -1.23015478       1.17605767      -1.60580519
O        2.73958000       3.28573000       4.19997000       1.10802551       1.37318079       0.39674652
O        0.10767000       0.15973000       1.83732000      -0.62318962      -0.37406776       1.79365541
O        4.17915000       2.49657000       2.16879000       0.58277130      -0.25107992      -0.74918071
O        5.56164000       3.22918000       4.03328000       0.61280906       0.85010472       1.27454713
O        1.19742000       0.93457000       4.16498000       1.22428352      -2.27041813       0.91946456
Zn       7.19784000       4.18406000       1.34273000      -0.90805504      -0.56212669      -0.27277286
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.70541061 magmom=9.999882 free_energy=-90.7146937 stress="-0.0439931879949699 0.004671384192501132 -0.00656687951466081 0.004671384192501132 -0.07251989494890025 -0.03748365251392389 -0.00656687951466081 -0.03748365251392389 -0.05561478766648597" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62042000       1.72138000       3.07665000       1.18813195       2.31848086       1.25132055
Cr       4.11431000       4.19564000       3.17258000       2.26824063      -1.46031945      -1.53393212
Cr       1.43906000       0.70002000       0.64258000      -1.09088977       3.71825858       3.01907673
Cr       2.94454000       1.59862000       3.24734000      -2.64271220       0.70474148      -0.77655889
O        2.68262000       0.04329000       2.01845000       0.59560594      -0.34398211      -0.05852789
O        1.45166000       2.09688000       2.03130000       0.12310184       2.80719360      -0.28982602
O        4.29742000       0.78173000       4.11436000       1.84937057      -0.79247748       1.27826719
O        2.80499000       3.42461000       4.24310000      -0.09288562      -3.24941855      -2.14841994
O        0.08228000       0.19494000       2.03937000      -0.35743947      -2.06403791      -1.84923864
O        4.26387000       2.59816000       2.06858000      -0.87401987      -0.88896290       0.65838834
O        5.42990000       3.38019000       4.18226000       0.90038595      -1.30186708      -1.45766573
O        1.34611000       0.71364000       4.24152000      -1.09344728       1.35832013       0.52217575
Zn       7.23760000       4.18046000       1.31595000      -0.77344268      -0.80592916       1.38494067
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.02633858 magmom=10.0002879 free_energy=-90.02633922 stress="-0.0661015524163115 0.014478030692032927 -0.018161931663608008 0.014478030692032927 -0.08773113036053111 -0.062235364251047254 -0.018161931663608008 -0.062235364251047254 -0.0679720774452584" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56988000       1.91906000       3.06985000       0.60816995      -3.97702273       0.71746160
Cr       4.06923000       4.16998000       3.17200000       1.11391897      -1.00368123      -1.01024226
Cr       1.56018000       0.82131000       0.69622000      -2.67645997      -1.89733201       0.96512800
Cr       2.83458000       1.58334000       3.16099000       0.63285509      -0.40290873       1.30457973
O        2.78001000       0.06785000       2.06605000      -0.65166228      -1.37694039      -0.37572493
O        1.28611000       2.17895000       1.98454000       1.44114823       1.56567774       0.46431131
O        4.50256000       0.77599000       4.14471000      -0.47539064       1.18716647      -1.28167007
O        2.84022000       3.18114000       4.09739000      -0.12445179       2.23349374       1.30225985
O        0.04828000      -0.01126000       2.07133000       1.03347286       2.00783800      -1.11283619
O        4.30078000       2.64149000       2.03783000      -1.76371443      -1.08509177      -0.35034113
O        5.43814000       3.31442000       4.08871000       1.53479893       0.77086706       1.44730554
O        1.44451000       0.51413000       4.48109000       0.74048714       2.24251431      -1.93748908
Zn       7.23581000       4.09904000       1.33982000      -1.41317205      -0.26458045      -0.13274237
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-89.80259139 magmom=9.9999308 free_energy=-89.80533428 stress="-0.030002190199229253 -0.0015576126486940684 0.01525383475998853 -0.0015576126486940684 -0.0630885939463585 0.013592280150191042 0.01525383475998853 0.013592280150191042 -0.03487632683848485" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.50756000       1.93014000       3.07559000       3.37781974      -0.95016454      -0.43343449
Cr       4.09999000       4.11167000       3.13527000       0.05130543       0.57146342       0.81304611
Cr       1.60047000       0.89438000       0.76718000      -0.93263222      -1.46678988      -1.45971824
Cr       2.75361000       1.55359000       3.12268000       0.80599723       0.50053227       2.42513262
O        2.75304000      -0.08519000       2.00703000      -0.61132766       0.80100756       0.79033440
O        1.33861000       2.37579000       2.00226000       0.20250451      -2.94827400       1.07354488
O        4.69660000       0.86973000       4.11861000      -2.90356231      -1.00743245       0.12610248
O        2.77473000       3.17000000       4.19071000       1.43068558       1.84259189      -0.40975009
O        0.20203000       0.08737000       1.83867000      -0.63138885       0.44838547       1.11514633
O        4.09365000       2.52604000       2.04336000       0.42099691      -0.34718978       0.56840045
O        5.71639000       3.35646000       4.17525000      -1.15418107       0.13443893      -1.91898483
O        1.54176000       0.68408000       4.46786000      -0.73588099      -0.47564050      -2.17302258
Zn       7.17674000       4.02347000       1.36980000       0.67966370       2.89707161      -0.51679705
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.82286081 magmom=10.0001232 free_energy=-90.82289611 stress="-0.08037753010382712 -0.01812852384869852 0.03144100003459494 -0.01812852384869852 -0.050069280532844485 0.00933327173538045 0.03144100003459494 0.00933327173538045 -0.058337057623104226" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.54901000       1.85195000       3.04882000       1.34585722      -2.21100931       2.05538973
Cr       4.15105000       4.10466000       3.13481000      -0.04919850       0.60406550      -0.36876845
Cr       1.60782000       0.86836000       0.74534000      -1.32513760       0.50520909      -1.50208670
Cr       2.75121000       1.53205000       3.19399000       2.95310272       0.08619379       2.34597225
O        2.67879000      -0.10587000       2.00585000       1.19793004       0.79846692       0.17711114
O        1.40026000       2.20452000       2.12379000      -0.01560231       2.90871470      -1.80931842
O        4.50838000       0.81780000       4.14310000      -0.53394588       0.86840971      -0.58576027
O        2.92000000       3.47213000       4.25537000      -0.24068860      -1.67936730      -1.06353736
O        0.23725000       0.24300000       1.87339000      -2.23687194      -2.12317576       0.72753946
O        4.03938000       2.42359000       2.13828000       0.96837711       0.97466582      -0.70087174
O        5.74343000       3.44874000       4.07225000      -1.15333415      -1.03596336      -0.41364224
O        1.39013000       0.73629000       4.15850000      -1.79034372      -0.27685297       1.37558269
Zn       7.14798000       4.06641000       1.37003000       0.87985561       0.58064318      -0.23761011
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.72032325 magmom=10.0000035 free_energy=-91.72131815 stress="-0.06185083741299342 0.011055270860934037 -0.031698957905552785 0.011055270860934037 -0.06308580729977907 -0.012297220421405367 -0.031698957905552785 -0.012297220421405367 -0.03685477973116109" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60671000       1.74106000       3.08278000       0.02921338      -1.11750541      -0.33624093
Cr       4.21332000       4.12312000       3.10375000      -1.70802669      -0.30977586      -1.00129944
Cr       1.53750000       0.85252000       0.67506000      -2.51443085       0.38478493       2.09049323
Cr       2.85700000       1.52022000       3.31090000      -1.39412762       2.25157568      -0.81612568
O        2.75951000       0.06755000       1.99596000      -0.54811988      -0.01936004       0.15524314
O        1.43400000       2.38828000       2.00935000      -0.35158523      -1.81082964       0.50048575
O        4.32398000       0.83251000       4.20197000       1.49008394       0.19809631      -0.01484178
O        2.93660000       3.44417000       4.23411000       0.03500800      -1.35099492      -0.88897987
O        0.04005000       0.10524000       1.99054000       1.59322320       0.42947125      -0.81723587
O        4.15027000       2.47176000       2.14638000      -0.35483487      -0.10050472      -0.35951324
O        5.59880000       3.32964000       3.96534000       1.04805827       0.35458178       1.73881229
O        1.10648000       0.76233000       4.12933000       2.74937982       0.61315993       0.55017220
Zn       7.16335000       4.12245000       1.35452000      -0.07384147       0.47730069      -0.80096980
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.9554379 magmom=10.0001012 free_energy=-91.96448119 stress="-0.03727413943300502 0.009383899867726744 -0.015802252299348993 0.009383899867726744 -0.029686895615946812 0.0013327615521775565 -0.015802252299348993 0.0013327615521775565 -0.019894716204312247" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63083000       1.66163000       3.07743000       1.13884247       0.87901815       0.46913055
Cr       4.24480000       4.11666000       3.04381000       0.57225199       0.27041311       1.35875567
Cr       1.37470000       0.85009000       0.68453000       1.74200782      -1.06769092      -0.12578468
Cr       2.90096000       1.60499000       3.35133000      -1.44061423       0.72441124      -0.33772555
O        2.72773000       0.21516000       1.97503000       0.29182291      -1.52665915       0.31846829
O        1.40997000       2.25500000       1.97937000      -0.04667465       1.15114459       0.74739489
O        4.34767000       0.81994000       4.31386000      -0.90298441       0.48553154      -1.64198255
O        2.87511000       3.28049000       4.20986000       0.06328692       1.23713497       0.04889453
O        0.16064000       0.07678000       1.95741000      -1.23554702      -0.28683578      -0.42464409
O        4.19301000       2.48394000       2.11222000       0.02984996      -0.72660685       0.20590981
O        5.58322000       3.26494000       4.11583000       0.03863282       0.01563492      -1.00195796
O        1.23120000       0.81307000       4.22021000       0.18436496      -0.81868803      -0.28172058
Zn       7.16987000       4.17228000       1.31516000      -0.43523954      -0.33680779       0.66526168
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.91969968 magmom=9.9989613 free_energy=-91.92515016 stress="-0.043444222607145914 -0.004755679780295044 0.0073429770458924935 -0.004755679780295044 -0.04631525299186291 0.003026483670432548 0.0073429770458924935 0.003026483670432548 -0.023525282912429328" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65532000       1.64875000       3.10533000       1.17190367      -1.26352486       0.40517874
Cr       4.30458000       4.08274000       3.06630000      -0.10119397       1.23767867       0.50225311
Cr       1.31315000       0.80454000       0.66438000       1.96365720       0.74724533       0.57495974
Cr       2.88223000       1.73548000       3.33896000      -1.73583124      -1.51769611      -0.55107401
O        2.70400000       0.06972000       2.02134000       0.11907323       0.65370668      -0.44082147
O        1.35979000       2.25126000       2.08057000       1.03423806       0.99002937      -1.16509832
O        4.30083000       0.83860000       4.22867000       0.41639134       0.01554959      -0.13993512
O        2.84968000       3.42227000       4.22225000       0.20339643      -0.35400507      -0.78124590
O        0.14944000       0.03818000       1.92082000      -0.93152247      -0.40429274       0.45230655
O        4.27285000       2.43986000       2.13060000      -0.86961682      -0.04189557      -0.39579734
O        5.58871000       3.21270000       4.03456000       0.56467009       0.47695866       1.44088328
O        1.42083000       0.69847000       4.23483000      -1.47251266       0.04940426      -0.17403645
Zn       7.13791000       4.20025000       1.30344000      -0.36265287      -0.58915822       0.27242719
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.3016893 magmom=10.0012167 free_energy=-91.30185562 stress="-0.033007493926352514 -0.006522782241561966 0.003610555599738783 -0.006522782241561966 -0.0642426965003433 -0.01239242254707603 0.003610555599738783 -0.01239242254707603 -0.04873147944888549" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72514000       1.58139000       3.17932000      -1.22297851       0.02255238      -1.88567243
Cr       4.36645000       4.05282000       3.14542000      -0.52699979      -0.98076675      -1.06032593
Cr       1.36825000       0.80073000       0.65427000      -0.28130709       1.30144167       2.72259086
Cr       2.77705000       1.84861000       3.25187000       1.09106032      -2.59500422      -0.10462677
O        2.65007000      -0.05483000       2.01882000      -0.26243481       2.18038633      -0.63234724
O        1.44179000       2.44296000       2.04129000      -0.85808492      -2.01345078      -0.38154444
O        4.34705000       0.83568000       4.11919000       0.13716933       0.29973671       0.62361638
O        2.87206000       3.56476000       4.12333000       0.23384236      -2.57284599      -1.04559828
O        0.04067000      -0.02131000       1.96540000       1.96683460       1.28330423      -0.27878759
O        4.30690000       2.38983000       2.13726000      -0.40625197       0.33460982       0.35544038
O        5.70956000       3.21244000       4.07490000       0.20991438       0.38626003       0.58869434
O        1.38406000       0.58095000       4.18076000      -0.37565780       2.31739381       1.14478174
Zn       7.04708000       4.19572000       1.31103000       0.29489391       0.03638276      -0.04622101
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-89.43410346 magmom=10.0001215 free_energy=-89.43489683 stress="-0.11431953810344853 0.01640619256875378 -0.02133041954696335 0.01640619256875378 -0.09274963630152105 0.006719646124048598 -0.02133041954696335 0.006719646124048598 -0.11464488151018214" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79383000       1.49712000       3.18592000      -3.64214082       2.75562886      -0.94627366
Cr       4.42529000       3.94844000       3.19843000      -0.48166481       2.27454193       0.13940308
Cr       1.42133000       0.89633000       0.74512000      -0.48155718      -1.34539788      -4.40146363
Cr       2.67346000       1.85066000       3.08854000       2.47946095      -3.26133433       1.62022827
O        2.54454000       0.17857000       1.91189000       3.97467204      -2.27705138       2.74817042
O        1.43921000       2.35100000       1.82196000      -1.38390165       2.41581452       1.73468947
O        4.49863000       0.78841000       4.21446000      -1.65888467       0.80507587      -1.10327575
O        2.87345000       3.37852000       4.00914000       0.64010313       1.92143576       1.68890474
O        0.30712000       0.15829000       1.95879000      -3.16896861      -2.68846465       0.65851472
O        4.26470000       2.38301000       2.21635000       0.83278763       0.10065715      -0.94803129
O        5.86253000       3.28671000       4.19858000      -0.62845117      -0.29815083      -1.69892182
O        1.26803000       0.77518000       4.29313000       2.59128672      -1.11867746       0.03280745
Zn       6.91095000       4.18263000       1.33023000       0.92725844       0.71592244       0.47524801
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-89.86695641 magmom=10.0005534 free_energy=-89.86762409 stress="-0.0446649507369968 0.035878546249974094 0.00760840599703251 0.035878546249974094 -0.08193029551539441 -0.022603176135423484 0.00760840599703251 -0.022603176135423484 -0.04902879734993072" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76201000       1.55474000       3.14348000      -2.09547198      -0.11325320      -0.02320523
Cr       4.44548000       3.93077000       3.23923000      -2.77596763       3.16715576      -0.63782732
Cr       1.45191000       0.92362000       0.66679000      -0.31380077      -1.30768418       0.78468110
Cr       2.65968000       1.70345000       3.02337000       2.81531501       2.92955734       3.83156310
O        2.82084000       0.15866000       2.12780000      -3.36382627      -0.27649913      -0.64638616
O        1.25494000       2.47508000       1.88065000       1.21969344      -2.39831719       0.83042231
O        4.41817000       0.82989000       4.20103000       0.18759283       0.60198706      -0.86764090
O        2.95316000       3.46896000       4.22956000       0.93415568      -1.01126357      -1.07346862
O        0.22269000       0.03884000       1.97024000       0.12793259      -0.08240757      -0.09057040
O        4.30971000       2.38154000       2.21310000      -0.32469680       0.34267814      -0.70497828
O        5.85590000       3.29387000       4.01292000       0.83819474      -0.78148447       1.82865416
O        1.47666000       0.84650000       4.35665000      -1.12235388      -0.94002477      -1.03928576
Zn       6.84473000       4.19885000       1.35568000       3.87323303      -0.13044422      -2.19195798
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.29521904 magmom=9.9989137 free_energy=-91.29522236 stress="-0.047147489714512256 -0.015333101039592952 0.04077923781422838 -0.015333101039592952 -0.043601548526602994 0.0005697014287627284 0.04077923781422838 0.0005697014287627284 -0.04944115523945611" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69592000       1.60591000       3.10862000      -0.82621283      -0.28984613      -0.44498549
Cr       4.34199000       4.04626000       3.23715000       0.57813997      -0.24189399      -1.14457984
Cr       1.44372000       0.88557000       0.61436000      -0.86405866       0.09934813       3.04409667
Cr       2.73649000       1.70049000       3.15878000       2.53906367       0.54860343       1.34435460
O        2.62172000       0.05032000       2.18320000       1.49153725       0.65867760      -2.56813463
O        1.31341000       2.34831000       2.05300000       0.58394907       0.35333852      -1.51265884
O        4.38743000       0.90314000       4.11236000       0.05257066      -0.69478820       0.53109156
O        3.09906000       3.43972000       4.34338000      -1.11321031      -2.07463212      -1.16098399
O        0.16469000      -0.05323000       1.94627000      -0.19194315       0.84633443       0.08738373
O        4.28960000       2.42124000       2.14410000      -0.48260078       0.44034602       0.08998224
O        5.83976000       3.20023000       4.08706000      -0.65581847       0.71490679       0.11745123
O        1.48333000       0.72491000       4.23015000      -2.13953832      -0.22575402       1.05426546
Zn       6.95267000       4.21116000       1.29274000       1.02812190      -0.13464046       0.56271729
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.70561323 magmom=10.0003967 free_energy=-91.71393654 stress="-0.04450518227784142 0.001121782914983851 -0.0015097630115162893 0.001121782914983851 -0.04704756342179176 -0.020385678586229437 -0.0015097630115162893 -0.020385678586229437 -0.036150697293959665" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64199000       1.63697000       3.06735000       1.40158359       0.06349376       0.42191426
Cr       4.26426000       4.10068000       3.15798000       0.76654304       0.12489609      -0.92302397
Cr       1.38327000       0.83828000       0.67741000       0.61728062      -1.14523408       0.20981910
Cr       2.88258000       1.73916000       3.33142000      -1.25926575      -2.46389302      -0.88205081
O        2.61503000       0.07416000       1.90625000       1.45436004      -0.03329475       1.64629786
O        1.48608000       2.24845000       1.96470000      -0.85760322       1.26975925       0.74169188
O        4.39097000       0.80511000       4.20885000      -0.91451426       0.35140818      -0.86708798
O        2.99971000       3.25242000       4.37049000      -0.61143993       1.31282249      -0.48580935
O        0.13443000       0.05907000       1.92198000      -0.95106570      -0.25598386       0.31919995
O        4.23073000       2.50015000       2.14784000      -0.41980688      -0.79357616      -0.16044656
O        5.70472000       3.19858000       4.09333000       0.09512051       0.39655025      -1.09511885
O        1.21829000       0.63303000       4.22845000       0.75466777       1.56592133      -0.10226701
Zn       7.09181000       4.21456000       1.26415000      -0.07585982      -0.39286947       1.17688147
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.84725389 magmom=9.9997191 free_energy=-91.85174627 stress="-0.04158607909078785 0.014291339845270574 -0.023821579290641964 0.014291339845270574 -0.03857752640226268 -0.012337035232813704 -0.023821579290641964 -0.012337035232813704 -0.008256157378825735" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63657000       1.67440000       3.05337000       0.99671343       0.40216615       0.69045075
Cr       4.23900000       4.10628000       3.06782000      -0.62855259       1.60498327       0.06522390
Cr       1.37756000       0.77230000       0.72392000       1.23741085       1.25205633      -0.24697990
Cr       2.94315000       1.67730000       3.38686000      -2.60789837      -0.76455033      -0.81087760
O        2.76787000       0.11961000       1.97548000      -0.86954529      -0.00906715       0.56530886
O        1.47160000       2.32780000       2.00233000      -0.56028005      -0.44877837       0.18100219
O        4.30804000       0.75388000       4.23490000       0.33148424       0.52257365      -0.62057480
O        2.84566000       3.30856000       4.31190000       0.53934574      -0.02718508      -0.93094658
O        0.05964000       0.11713000       1.96553000       0.34869842      -0.76934655      -0.27437070
O        4.17079000       2.47248000       2.12750000      -0.17226124      -0.43390157      -0.29946357
O        5.59673000       3.29342000       3.93731000       0.92945567      -0.35162085       2.03167745
O        1.15617000       0.75455000       4.18870000       1.00989498      -0.27857994       0.06674978
Zn       7.17129000       4.18988000       1.28992000      -0.55446578      -0.69874954      -0.41719976
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.72370533 magmom=10.0001197 free_energy=-91.73369202 stress="-0.03908934963033509 -0.012499746569763454 0.006445692588401051 -0.012499746569763454 -0.027290890400190265 0.009207331063559107 0.006445692588401051 0.009207331063559107 -0.028331825955202457" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63521000       1.75085000       3.07975000      -0.35905818      -1.05352007       0.86443843
Cr       4.20662000       4.12863000       3.00632000      -0.44775871      -0.71270214       2.40964969
Cr       1.44747000       0.77932000       0.72979000       0.05660400       1.63559735      -0.32949846
Cr       2.88871000       1.58669000       3.35717000      -0.86733631       1.75695876       0.35697636
O        2.72166000       0.13587000       2.16379000       0.68495879      -1.07836708      -2.23151549
O        1.32963000       2.31804000       2.08860000       1.44494155       0.49916302      -1.22305898
O        4.33580000       0.80351000       4.24751000       0.38023046       0.52671907      -0.25512166
O        2.80385000       3.45085000       4.13849000       0.85681353      -1.08048809      -0.50026715
O        0.12261000       0.08102000       1.97445000      -0.49022491       0.15887637      -0.89748066
O        4.12896000       2.41420000       2.05503000       0.43588290       0.63582559       0.76631409
O        5.57148000       3.36979000       4.10220000      -0.38951557      -0.27953799      -0.71086546
O        1.27214000       0.81536000       4.13075000      -0.70735498      -0.88257468       1.10235357
Zn       7.20792000       4.11876000       1.29833000      -0.59818258      -0.12595010       0.64807574
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.1951595 magmom=9.9999509 free_energy=-91.19515951 stress="-0.0791335604789272 -0.015989208815947294 0.005387787250128373 -0.015989208815947294 -0.09115452602664767 0.017456361431634742 0.005387787250128373 0.017456361431634742 -0.06062212907681945" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55989000       1.87557000       3.18808000       3.29577629      -3.93185791      -0.91191420
Cr       4.17161000       4.07608000       3.04168000       0.15015562       3.15642021      -0.78341832
Cr       1.54813000       0.89817000       0.67301000      -0.73765214      -1.82593996       1.28948847
Cr       2.77027000       1.56955000       3.27844000       0.87309803       0.29757257      -0.32333773
O        2.73810000      -0.02021000       1.96112000       0.44735876       0.26774526       0.90126680
O        1.35949000       2.27694000       2.02294000       0.50660473      -0.20795082       1.19886020
O        4.53070000       0.95599000       4.30619000      -2.87218484       0.21840097      -1.72961157
O        2.85953000       3.50440000       4.00461000      -1.48878755      -1.49206683       1.20500737
O        0.21458000       0.11148000       1.83161000      -1.11393737      -0.62170467       0.62880956
O        4.21035000       2.45872000       2.12207000      -1.16332336      -0.54266532      -0.66485671
O        5.50194000       3.32070000       4.16016000       0.79725307       1.69283943      -0.41724014
O        1.27889000       0.70686000       4.22545000       1.01504676       1.14837234      -1.11150478
Zn       7.21011000       3.99856000       1.35709000       0.29059199       1.84083473       0.71845105
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.00942042 magmom=9.9996119 free_energy=-90.01179549 stress="-0.041022654953722815 0.009456769168454466 -0.03236204459412868 0.009456769168454466 -0.049958651006923996 0.0288777926661405 -0.03236204459412868 0.0288777926661405 -0.03771241381604362" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58361000       1.86217000       3.26481000       0.31451904      -0.95595455      -1.45629784
Cr       4.16366000       4.12646000       3.04483000      -1.24985742      -0.55054509      -0.53472483
Cr       1.59806000       0.93911000       0.62830000      -2.65917407      -3.17901558       0.17833823
Cr       2.70633000       1.58281000       3.16490000       5.50520600      -0.21995216       2.75540440
O        2.79978000      -0.11273000       1.74203000      -1.22796596       1.13417362       2.10924548
O        1.52184000       2.18270000       2.02826000      -3.07476216       1.68108190      -1.27386837
O        4.33290000       1.04427000       4.28186000       0.76991087      -0.40788774      -0.38219062
O        2.65500000       3.34837000       4.14629000       1.69846786       1.05604073      -1.65077998
O        0.20101000       0.11720000       1.74688000      -0.29657227      -0.06362629       1.61878014
O        4.16005000       2.44542000       2.14167000       0.24933551       0.09170418       0.10184457
O        5.58529000       3.50651000       4.08666000       0.62210371      -0.95528377      -0.09314529
O        1.36180000       0.76287000       4.19542000      -1.28451076       0.13814970      -0.41767254
Zn       7.22728000       3.93101000       1.48426000       0.63329966       2.23111505      -0.95493336
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.85684741 magmom=10.0002851 free_energy=-90.86002537 stress="-0.037847461205445646 -0.000556870252890411 -0.02484567103477235 -0.000556870252890411 -0.05208712991226292 0.027278070040853267 -0.02484567103477235 0.027278070040853267 -0.03292532179358587" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65133000       1.78976000       3.24600000      -1.53100080       1.74996202      -1.30896313
Cr       4.13928000       4.19210000       3.01748000       1.11953332      -2.73052701       1.43216983
Cr       1.49396000       0.76857000       0.57836000      -2.21431106       0.99846349       1.01045763
Cr       2.85931000       1.58317000       3.15225000      -1.99056588       0.57375780       0.62403858
O        2.64017000       0.04982000       1.89094000       1.87696201      -0.50286488       0.34512405
O        1.28756000       2.20866000       1.88639000       0.88111112       0.27228924       0.87486419
O        4.21551000       0.95835000       4.24163000       2.22707018      -0.26679033      -0.48218391
O        2.69367000       3.37360000       4.08158000       1.41020673       0.12096767      -0.98175657
O        0.16688000       0.13837000       1.94205000      -1.55923539       0.23439378      -0.88685402
O        4.13847000       2.45927000       2.17914000       1.03364058       0.81721807      -0.99037829
O        5.73046000       3.53840000       3.99312000      -0.83149245      -1.32889771       0.30547632
O        1.24996000       0.88189000       4.13356000       0.36091453      -1.53844530       1.20077225
Zn       7.27508000       3.99495000       1.57578000      -0.78283287       1.60047317      -1.14276693
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.88381576 magmom=10.0000009 free_energy=-90.88468122 stress="-0.07878899602028197 -0.025703658295448774 0.005322879724547283 -0.025703658295448774 -0.0985255219934364 -0.022252704213220783 0.005322879724547283 -0.022252704213220783 -0.037715746906747026" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63560000       1.79897000       3.16723000       1.08910165      -2.05150914      -0.94279852
Cr       4.20985000       4.16823000       3.06140000       1.16008542       1.45114478      -0.21151280
Cr       1.30697000       0.66230000       0.57126000       1.22325970       2.07534036       2.07260771
Cr       2.93305000       1.61123000       3.18102000      -2.32471263       0.47999949      -0.12675528
O        2.70175000       0.13203000       1.99869000       0.23895174      -1.10035837      -0.77985921
O        1.21416000       2.24142000       1.87136000       1.61730110       0.32405160       0.67892946
O        4.44233000       0.81334000       4.16252000      -2.03928561       0.91288975      -1.29827844
O        2.88333000       3.42740000       3.98419000      -1.02213223      -1.96273267       1.14266097
O        0.03680000       0.18773000       1.97915000       1.22918648      -0.38835217      -0.51818111
O        4.25581000       2.56726000       2.08890000      -0.83953603      -0.96966473      -0.53792674
O        5.66626000       3.30272000       3.96685000       0.27784041       2.21180025       2.34791118
O        1.12748000       0.76235000       4.26562000       1.61905674       0.07147005      -0.65975535
Zn       7.27128000       4.11138000       1.59389000      -2.22911674      -1.05407921      -1.16704187
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.64929449 magmom=9.9996555 free_energy=-91.65801271 stress="-0.04542688889297267 -0.0054187296626916305 0.014076871237041585 -0.0054187296626916305 -0.026893519909487375 0.008656055006641626 0.014076871237041585 0.008656055006641626 0.004750027950226847" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63200000       1.77196000       3.08564000       1.34096664      -0.11104360       1.04970747
Cr       4.33560000       4.18215000       3.10400000      -1.24338228      -1.03994070      -0.11332396
Cr       1.25075000       0.71193000       0.62722000       3.30790439       1.17523395      -1.37358053
Cr       2.89864000       1.64790000       3.18913000      -1.04764890       0.02820156      -0.17947419
O        2.74597000       0.07782000       1.92360000      -0.89909995       0.47852373       0.42331262
O        1.42618000       2.26883000       1.98864000      -0.35405387      -0.09906183      -0.11799157
O        4.37091000       0.74464000       4.03034000      -0.61374669       0.43333668      -0.15451776
O        2.84023000       3.28064000       4.12932000       0.37621412       0.51664925      -0.20058156
O        0.13935000       0.16080000       1.92682000      -1.23826930      -1.11012147       1.37210533
O        4.23605000       2.52515000       1.97950000       0.09315271      -0.12918924       1.47151591
O        5.58745000       3.31953000       4.20397000       0.43220130      -1.03427135      -0.84529910
O        1.25282000       0.66442000       4.22531000      -0.07706791       1.32489504      -0.46551775
Zn       7.17991000       4.14920000       1.55187000      -0.07717025      -0.43321204      -0.86635490
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.57833547 magmom=9.999964 free_energy=-91.58768045 stress="-0.05425356762264896 0.01918075586114557 -0.015213255688270744 0.01918075586114557 -0.03689824131903848 0.005641076909165694 -0.015213255688270744 0.005641076909165694 -0.0325427632279179" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64891000       1.75051000       3.06078000       1.63717015      -2.72268942       0.20417321
Cr       4.41017000       4.11830000       3.15637000      -2.96126846       0.02555765      -0.21432765
Cr       1.36458000       0.81013000       0.60446000      -0.51626104      -0.20291817       0.50899310
Cr       2.84898000       1.67815000       3.19010000       0.28958562       0.06065393       1.40395396
O        2.62081000       0.08896000       1.92391000       1.49433935       0.30468214       0.27990707
O        1.50209000       2.29143000       2.03517000      -1.45201612       0.82132950      -1.35288555
O        4.25565000       0.72612000       4.02787000       0.65755348       0.46887314       0.58678652
O        2.83364000       3.30579000       4.26590000       0.80532998      -0.12232916      -1.33987536
O        0.17750000       0.03213000       2.02193000      -0.76980152       0.19071598      -1.16798267
O        4.23882000       2.48673000       2.12004000      -0.51281986       0.64897752      -0.64831345
O        5.53888000       3.23183000       4.22003000       0.85828951       0.24097513       0.16098860
O        1.30805000       0.74439000       4.07297000      -0.35843307       0.06926393       1.41897961
Zn       7.08637000       4.14778000       1.47873000       0.82833197       0.21690784       0.15960261
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.5821789 magmom=10.0001087 free_energy=-91.5870283 stress="-0.049223547988499025 0.006944127947919186 -0.0006487956299605492 0.006944127947919186 -0.07234581930306994 -0.01536126656105554 -0.0006487956299605492 -0.01536126656105554 -0.03675240256008609" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68649000       1.61942000       3.06348000      -1.04671114      -0.56376701      -0.62970570
Cr       4.33198000       4.01819000       3.18708000       0.61101789       2.76597075      -1.05499682
Cr       1.48795000       0.89128000       0.58217000      -1.39902064      -0.85065487       3.18568132
Cr       2.81804000       1.71421000       3.26482000      -0.32598136      -0.60009252      -0.42532649
O        2.67636000       0.17688000       2.00291000       0.18828681      -0.27565669       0.40200016
O        1.26128000       2.36779000       1.87632000       1.14824561      -1.09224270       1.26103557
O        4.37256000       0.77180000       4.20289000      -0.67079722       0.93910712      -1.61185313
O        2.97019000       3.44235000       4.22540000      -0.46932317      -1.09564132      -0.21901077
O        0.13113000       0.00979000       1.95433000       0.32446184       0.25828216      -0.44091189
O        4.24166000       2.49535000       2.17525000      -0.62287708      -0.92799785      -0.81917413
O        5.68364000       3.10525000       4.12794000      -0.07351415       1.57616315      -0.01594067
O        1.24139000       0.85420000       4.16717000       1.43061779      -1.11507913       0.56310247
Zn       7.02001000       4.16110000       1.39961000       0.90559483       0.98160893      -0.19489992
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.22196073 magmom=10.0009087 free_energy=-91.22200864 stress="-0.017512106927381275 -0.027258898353037308 0.03570367020549649 -0.027258898353037308 -0.041026505253321445 -0.01307832290021642 0.03570367020549649 -0.01307832290021642 -0.01891935572300669" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68374000       1.44640000       3.03961000      -1.62257655       2.55443772       0.48805445
Cr       4.27264000       4.00565000       3.12674000       1.78160790       1.18275825       0.13528978
Cr       1.52613000       0.93569000       0.69033000      -0.45144636      -1.37821862       1.01504022
Cr       2.79272000       1.73094000       3.34179000       0.07550655      -0.29601996      -0.06181080
O        2.75234000       0.23992000       2.15390000      -0.50388661      -1.55951722      -1.13335032
O        1.21057000       2.28553000       1.92008000       1.69356127       2.09648014       1.49658992
O        4.41124000       0.93052000       4.25016000      -0.04121722      -0.17946412      -0.79695775
O        2.95870000       3.45269000       4.26631000       0.05794407      -0.51666825      -0.80495908
O        0.18955000       0.05704000       1.78544000      -0.59605612      -1.24271186       1.09004687
O        4.17665000       2.39465000       2.10802000       0.25016203       0.14092267       0.76663769
O        5.78738000       3.25353000       3.98309000      -0.93619255      -0.21170833       0.03424486
O        1.37469000       0.77254000       4.37161000      -0.38678208      -0.27586604      -1.94247920
Zn       6.98992000       4.22016000       1.29333000       0.67937567      -0.31442438      -0.28634664
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.85253796 magmom=10.0003313 free_energy=-90.85305957 stress="-0.05345578818721957 0.008636105295988602 -0.012400490814851367 0.008636105295988602 -0.014977822156721863 0.023362407155404673 -0.012400490814851367 0.023362407155404673 -0.03348743555701746" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63250000       1.41598000       3.03205000       0.96408479       2.39278773       0.50932948
Cr       4.30304000       4.01789000       3.03236000      -1.77794845       0.03856324       1.65656193
Cr       1.52504000       0.92790000       0.82822000       0.00005342       0.58695422      -1.48934585
Cr       2.78761000       1.74849000       3.40555000       0.42373345      -0.77818654       0.39310093
O        2.68256000       0.10287000       2.10973000       1.00214313       0.39580909      -0.61703358
O        1.48674000       2.43688000       2.18184000      -1.37042452      -0.64597971      -1.29795490
O        4.39224000       1.01757000       4.26504000       0.58304714      -1.06622267       0.93361281
O        2.85621000       3.40981000       4.35254000       1.15917838       0.55341717      -1.57291279
O        0.19809000      -0.04158000       1.82272000      -1.46759537       0.23580914       0.73700336
O        4.19942000       2.30680000       2.19373000      -0.11565398       0.50328775      -1.05893967
O        5.66285000       3.37362000       3.85542000       1.61771620      -2.10129160       2.25238431
O        1.44574000       0.60639000       4.29969000      -1.67578586       0.36622894      -0.64746786
Zn       6.99607000       4.26943000       1.15480000       0.65745168      -0.48117676       0.20166183
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.65967012 magmom=10.0004056 free_energy=-90.66601499 stress="-0.04719038414269689 0.019944223111959168 -0.029670096275817535 0.019944223111959168 -0.04778986644541606 -0.008508846198987053 -0.029670096275817535 -0.008508846198987053 -0.07347910009522965" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63946000       1.53722000       3.06129000       0.86092909      -0.34118374       1.33162225
Cr       4.23604000       3.99964000       3.02513000       0.70772951       0.62016542      -0.02357508
Cr       1.51259000       0.92175000       0.86077000      -0.15085143      -0.50136759      -0.61238862
Cr       2.80929000       1.75867000       3.47759000       0.02834407      -2.04820771      -0.19660298
O        2.71608000       0.00186000       1.96116000       0.20047655      -0.05556022       1.66759374
O        1.57187000       2.43648000       2.16117000      -1.31468444      -1.14902999      -0.62191505
O        4.49976000       0.90005000       4.46921000      -1.62739855       1.02919117      -2.03041626
O        2.95271000       3.46451000       4.26337000      -0.30307947      -0.70455164       0.40024913
O        0.03789000      -0.04013000       2.00176000       0.70067846       0.59243626      -1.24085142
O        4.23479000       2.31449000       2.18752000      -1.26777766       0.33033221      -0.89360705
O        5.69117000       3.15569000       3.99901000       0.31265809       0.87266274      -2.24462732
O        1.22458000       0.56217000       4.12201000       1.53241723       1.70061715       1.02025544
Zn       7.03526000       4.28643000       1.03345000       0.32055856      -0.34550405       3.44426321
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.03237472 magmom=9.9999481 free_energy=-91.03725479 stress="-0.017980987886101602 -0.0009811214379193119 -0.008050600459741774 -0.0009811214379193119 -0.06932014156750327 -0.024303114278722598 -0.008050600459741774 -0.024303114278722598 -0.03879901944828079" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67231000       1.65486000       3.12791000      -1.21472016      -2.14389154      -1.02950728
Cr       4.19167000       3.97912000       3.02138000       0.63822082       2.73009971      -0.31420139
Cr       1.47818000       0.87181000       0.81473000       0.16221841      -2.15204325      -1.49200437
Cr       2.87447000       1.69064000       3.49474000      -1.09391251      -1.67751032      -1.20711954
O        2.73429000      -0.02848000       2.07953000       0.11103183       0.63607085      -0.28634130
O        1.41904000       2.20004000       1.99107000       0.25338292       2.77106932       1.99745867
O        4.36211000       0.87633000       4.42157000       0.19731786       0.71693998      -1.92643884
O        2.96253000       3.40700000       4.29968000      -0.40672630      -0.45781834       0.02920348
O        0.04325000       0.09234000       1.98831000       0.25794010      -0.81888376      -0.56330482
O        4.09689000       2.37181000       2.08400000       0.59691266      -0.31240574       0.91749606
O        5.77173000       3.19425000       3.91119000      -0.29591155       2.03180229       0.85034621
O        1.22339000       0.78204000       4.16424000       0.79466156      -1.06305706       1.00979937
Zn       7.09718000       4.27848000       1.06165000      -0.00041564      -0.26037215       2.01461373
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.03867608 magmom=10.0006018 free_energy=-91.03869331 stress="-0.03359259974916244 -0.008985353401806423 0.01720506787587248 -0.008985353401806423 -0.006435423427194726 0.020083351973974827 0.01720506787587248 0.020083351973974827 -0.0009150985983479907" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65201000       1.69823000       3.12274000       1.10649529       0.45016273       0.35724328
Cr       4.18824000       4.00776000       3.00891000       0.30012355       1.02064580       1.82066223
Cr       1.44619000       0.76245000       0.70432000       0.54884780       2.31062055       0.71941888
Cr       2.90256000       1.58672000       3.40195000      -3.44895634       0.70333309      -0.58288137
O        2.68675000       0.09335000       2.13680000       0.51403276       0.08318506      -1.74774181
O        1.33493000       2.28666000       2.05038000       1.11002862       0.89546535      -0.85890730
O        4.26069000       0.87121000       4.22534000       2.18991757      -0.83740126       0.77060906
O        2.89484000       3.27140000       4.37982000       0.88983554      -0.61352517      -2.14711942
O        0.16829000       0.06887000       1.90490000      -1.09332320      -0.43527114       1.29317113
O        4.06633000       2.41797000       2.11853000       0.78047075       0.09096480       0.22500800
O        5.73866000       3.60827000       3.95378000      -0.75800600      -1.89978243       0.65206722
O        1.32914000       0.85931000       4.34493000      -1.51598956      -0.98733447      -1.04954391
Zn       7.15185000       4.24849000       1.19445000      -0.62347678      -0.78106290       0.54801400
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.56351393 magmom=10.0004374 free_energy=-91.56375467 stress="-0.08305403345828176 0.009736961735348774 -0.025270947456331776 0.009736961735348774 -0.017803368155351877 0.010201627409741317 -0.025270947456331776 0.010201627409741317 -0.026222582594559354" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66812000       1.77981000       3.11712000       1.87743746      -1.22237195       0.61990261
Cr       4.19337000       4.05888000       3.08692000      -0.05743986       0.73326472       0.37996250
Cr       1.43928000       0.75197000       0.62130000      -0.20348447       0.11906183       1.27440364
Cr       2.79939000       1.56443000       3.29198000       0.31564577       0.41329887      -0.17412797
O        2.68230000       0.19180000       1.90748000       0.50389146      -1.34290385       1.30165247
O        1.38370000       2.43643000       2.03342000       0.54977471      -1.45301510      -0.01009797
O        4.52262000       0.73000000       4.23546000      -2.82153733       1.42841140      -1.09985453
O        2.94271000       3.24812000       4.25090000      -0.06089922       0.91170059       0.11310005
O        0.17092000       0.04837000       1.99753000      -0.26103615       0.65030568      -0.70774001
O        4.24523000       2.43845000       2.17545000      -1.71658128       0.20610862      -0.84740234
O        5.58685000       3.50638000       4.07571000       0.86495021      -0.66566552       0.22712196
O        1.19162000       0.77747000       4.27893000       1.33647705      -0.16283252      -1.03338027
Zn       7.16221000       4.19350000       1.32940000      -0.32719836       0.38463724      -0.04354016
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.67873853 magmom=10.0000132 free_energy=-91.68777414 stress="-0.061231188457247024 0.0074187759799322125 -0.005895056036508606 0.0074187759799322125 -0.06985194841010628 -0.017825901857024526 -0.005895056036508606 -0.017825901857024526 -0.05433450523484259" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72489000       1.81383000       3.13429000      -2.08456098      -2.04872824      -0.80538510
Cr       4.21741000       4.13440000       3.14514000       0.78322555      -1.76752819      -2.54487607
Cr       1.42598000       0.75533000       0.61052000      -1.02422772       1.06580429       0.73454816
Cr       2.73351000       1.58073000       3.19626000       4.08941913       0.74038936       0.83047428
O        2.73598000       0.08081000       1.91075000      -0.73293624      -0.10203214       0.92093088
O        1.46691000       2.29381000       2.02597000      -1.04047427       0.69391958      -1.22085735
O        4.40680000       0.82704000       4.08483000       0.08033248      -0.18215394       0.22353359
O        2.91177000       3.36586000       4.20199000      -0.79105957      -0.95125881      -0.10850545
O        0.14397000       0.17059000       1.95922000      -0.21224458      -0.83979842      -0.68979152
O        4.25245000       2.45045000       2.14462000      -0.54406219       0.46510071      -0.00876077
O        5.60864000       3.18695000       4.18712000       0.31341798       1.81807709       0.26267628
O        1.23258000       0.71236000       4.08537000       0.57851203       1.00351024       2.26194534
Zn       7.15281000       4.16151000       1.44101000       0.58465839       0.10469848       0.14406772
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.68426258 magmom=9.9996108 free_energy=-91.69133676 stress="-0.03838059055517583 -0.02662473111029433 0.02783217053044643 -0.02662473111029433 -0.05816276002296788 -0.004012502477279939 0.02783217053044643 -0.004012502477279939 -0.01439957195760374" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69347000       1.75607000       3.12021000      -0.40696640      -0.59332162       0.35708978
Cr       4.28907000       4.11528000       3.10133000      -2.05315076      -0.02842264       2.05529381
Cr       1.37059000       0.80625000       0.62139000       0.68625173      -0.33730249      -1.51597974
Cr       2.83424000       1.63617000       3.13836000      -1.03046423       0.62890392       1.03161373
O        2.66753000      -0.03021000       2.06083000       1.36455425       1.39477278      -1.79854207
O        1.39197000       2.23958000       1.84283000      -0.09495567       0.84778216       1.62537675
O        4.30227000       0.86915000       4.01501000       1.63038655      -0.78063491       0.67352799
O        2.75222000       3.37192000       4.14362000       0.97546466      -0.19606620      -0.75875281
O        0.15238000       0.15026000       1.83904000      -0.93833381      -0.66456065       1.68346797
O        4.17031000       2.53515000       2.13325000       0.91666067      -0.82258257      -0.76476481
O        5.65999000       3.20306000       4.22948000      -0.38950527       0.39423565      -1.19588446
O        1.33433000       0.75614000       4.22755000      -0.71852039      -0.00822249      -0.66308534
Zn       7.16503000       4.13632000       1.55092000       0.05857868       0.16541907      -0.72936081
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.92689407 magmom=9.9990255 free_energy=-90.92736625 stress="-0.07556160499305671 0.008005490195953308 -0.015424310053694676 0.008005490195953308 -0.0753384760412552 0.013223690069463783 -0.015424310053694676 0.013223690069463783 -0.016100629259662706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63466000       1.65387000       3.10211000       2.26499024       0.29684128      -0.96242673
Cr       4.30488000       4.05033000       3.15112000      -1.82828238       3.53622222      -1.92387393
Cr       1.33880000       0.84669000       0.55169000       1.86346187      -1.98038838       3.32282854
Cr       2.92411000       1.73162000       3.14840000      -2.70882221      -2.51219130      -0.57996514
O        2.67138000       0.09016000       1.93720000      -0.12299566       0.20760454       0.34545039
O        1.24290000       2.29742000       1.85596000       1.27903041      -0.76950652       0.91564946
O        4.42553000       0.74094000       4.13823000      -3.16474587       1.97834227      -1.59931667
O        2.72870000       3.41966000       3.95424000       0.67065833       0.59292812       0.79701961
O        0.15766000       0.04485000       1.96659000       0.17875208       0.52232820      -0.85933826
O        4.26748000       2.53722000       2.02136000      -0.39765614      -0.85795844       0.48256081
O        5.56013000       3.37926000       4.01949000       2.43552223      -1.68981154       2.45268435
O        1.26636000       0.78414000       4.29726000       0.12037472      -0.20286192      -1.30645237
Zn       7.18017000       4.11256000       1.64689000      -0.59028760       0.87845148      -1.08482005
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.26348317 magmom=9.9998331 free_energy=-90.26653769 stress="-0.06672035096019796 0.010141156230258231 -0.02069619436429115 0.010141156230258231 -0.0696680448527988 0.007372259241994302 -0.02069619436429115 0.007372259241994302 -0.030067713824176157" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60422000       1.57068000       3.05390000       0.12920856       1.99948061       0.12641884
Cr       4.25859000       4.09425000       3.15397000       3.60672494      -0.01346154      -1.49742751
Cr       1.39169000       0.81550000       0.59205000      -0.88240089       1.87233570       1.42670171
Cr       2.93885000       1.74822000       3.14113000      -2.82575091      -0.16785731      -0.77366035
O        2.72077000       0.30870000       1.80964000       1.13640323      -2.40393569       1.47458536
O        1.35556000       2.22521000       2.08750000       0.52014679       1.47457055      -1.74208880
O        4.10476000       0.83061000       4.11922000       2.21914293      -0.45327197       0.47652881
O        2.78633000       3.55208000       3.95850000      -0.50470530      -2.22310510       0.04424486
O        0.24304000       0.05752000       1.96665000      -1.34614107      -1.29034610      -1.80576891
O        4.36038000       2.40347000       1.90959000      -1.45744839       1.19565999       1.55377060
O        5.71378000       3.27958000       4.04493000      -1.58650307       0.25069704       0.05134343
O        1.16716000       0.75428000       4.07533000       1.47307615      -0.34996582       1.87486114
Zn       7.15520000       4.12658000       1.71022000      -0.48175298       0.10919964      -1.20950919
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.19473929 magmom=10.0005358 free_energy=-90.19750595 stress="-0.05605736689950832 0.003241106113136962 -0.013979320974498145 0.003241106113136962 -0.06619312928623657 0.0012272376618616555 -0.013979320974498145 0.0012272376618616555 -0.0007275366928135368" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.52042000       1.62146000       3.04096000       2.78320447      -0.42642853       1.37292163
Cr       4.35944000       4.10096000       3.04927000      -0.26777535       0.09983468       0.17695183
Cr       1.43517000       0.86626000       0.68645000       0.56243425       0.28029680      -2.49368184
Cr       2.90828000       1.75194000       3.08428000      -2.19634760      -0.19348489       3.71583919
O        2.84866000       0.20290000       1.91201000      -2.12734750       0.28517702       0.33633996
O        1.51866000       2.33319000       2.01705000      -1.96701431      -0.82105914      -0.83080187
O        4.05979000       0.85469000       4.22835000       2.09835628      -0.12666759      -0.98842769
O        2.78108000       3.41321000       4.16545000       1.32837081      -0.77946205      -1.68239377
O        0.19281000      -0.01399000       1.71306000      -0.34146070       0.41747685       2.51437015
O        4.25655000       2.45935000       2.01441000      -0.00264476       0.12222631      -0.72433720
O        5.69238000       3.04934000       4.15439000      -0.77409211       0.65349438      -0.37137086
O        1.25211000       0.66804000       4.01062000      -0.52146923       1.12199415       0.75451718
Zn       7.09461000       4.14636000       1.71419000       1.42578574      -0.63339798      -1.77992671
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.015108 magmom=9.9996102 free_energy=-90.0171376 stress="-0.07796031946692104 -0.012581665022633191 0.0002187262411961916 -0.012581665022633191 -0.1164891289743129 -0.013175955825306724 0.0002187262411961916 -0.013175955825306724 -0.04452684620025133" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.49217000       1.66430000       3.09905000       4.01280102      -2.49066985      -1.96816408
Cr       4.42727000       4.05052000       3.00283000      -3.64450918       1.47849189       1.48963562
Cr       1.47251000       0.91152000       0.65195000       1.30647464      -3.59726609      -0.00964852
Cr       2.85454000       1.75592000       3.17736000      -2.62936987      -1.41531117       0.14462700
O        2.65763000       0.10405000       2.05008000       2.42738657       1.10540853      -1.33452602
O        1.34191000       2.29812000       1.84611000       0.23851613       0.70583605       2.72194629
O        4.47040000       0.77682000       4.25796000      -3.48721550       0.43128779      -2.49513586
O        3.00290000       3.28670000       4.16282000      -0.32961029       2.03796161       0.45252874
O        0.18266000       0.02306000       1.83819000      -0.65318268       0.49337878       0.52428088
O        4.17382000       2.58997000       1.95984000       0.38594378      -1.80524974       0.34124249
O        5.45008000       3.06073000       4.15965000       1.67668991       1.91448995       0.89319516
O        1.28489000       0.68647000       4.05549000      -0.12089402       0.61488924       0.53523637
Zn       7.08541000       4.14770000       1.63027000       0.81696947       0.52675301      -1.29521808
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.37911217 magmom=9.9997505 free_energy=-91.39005932 stress="-0.06424752611768982 -0.016572209546249796 0.01918064396961147 -0.016572209546249796 -0.02798833686488905 0.012222131377889097 0.01918064396961147 0.012222131377889097 -0.008565369274423506" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57000000       1.65529000       3.06108000       0.56645452       0.91880513       1.03723791
Cr       4.32319000       4.03959000       3.05112000       0.45336477       1.88531294      -0.64939480
Cr       1.51852000       0.80625000       0.59879000      -1.45149051       1.15584146       1.86360305
Cr       2.79366000       1.71690000       3.26914000      -0.06744908      -0.90901692      -0.45756185
O        2.74241000       0.18245000       1.98458000      -0.28139207      -0.41164268       0.33463786
O        1.28782000       2.27558000       2.07098000       1.43872886       1.39260197      -1.12650772
O        4.37938000       0.69295000       4.08093000      -0.82367362       0.66167799       0.44045187
O        3.02804000       3.43180000       4.20325000      -1.21207913      -1.75571289      -0.17586021
O        0.15262000       0.13438000       2.02244000       0.21158146      -1.52756857      -1.78553406
O        4.17879000       2.43947000       1.95215000      -0.15949952       0.51396511       1.50508276
O        5.54072000       3.32123000       4.22374000       1.02973072      -1.03943097      -0.96895157
O        1.26245000       0.80478000       4.13687000      -0.17303889      -0.62553303       0.35229226
Zn       7.11617000       4.16654000       1.50699000       0.46876248      -0.25929953      -0.36949550
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.85745164 magmom=10.0004877 free_energy=-91.86807767 stress="-0.037542843023115474 0.00867320689841388 -0.014989290486593525 0.00867320689841388 -0.030451675749480517 0.0001409146201916667 -0.014989290486593525 0.0001409146201916667 -0.010571811971355913" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63462000       1.70573000       3.05465000       0.92545243      -1.15390283       1.17628583
Cr       4.25301000       4.06446000       3.08947000       0.16758857       1.13928142       0.63241879
Cr       1.48594000       0.77507000       0.63516000      -1.70459192       1.82239679       1.09752860
Cr       2.79273000       1.65924000       3.29822000       0.28144508      -0.21598077       0.33088056
O        2.73406000       0.18520000       1.96684000      -0.18623700      -0.93593328       0.42612184
O        1.43729000       2.41702000       2.11023000      -0.39786249      -1.15123719      -1.05403195
O        4.22247000       0.71527000       4.09944000       1.30207139       0.76675610       0.39754271
O        2.84432000       3.36702000       4.23112000       0.93968191      -0.84567605      -1.06548640
O        0.19160000       0.05985000       1.93774000      -0.14665910       0.24761410      -0.23939042
O        4.20707000       2.42062000       2.16576000      -0.98743391       0.57805298      -0.97820555
O        5.68857000       3.34105000       4.06050000      -0.57680816      -0.17726401       0.53250641
O        1.21636000       0.80380000       4.22733000       0.37321130      -0.52196384      -0.59774244
Zn       7.15469000       4.17065000       1.39922000       0.01014188       0.44785658      -0.65842798
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.89325258 magmom=10.0002046 free_energy=-91.90182142 stress="-0.04840586825020285 -0.004187526732633247 -0.006380731772815044 -0.004187526732633247 -0.051746139628852585 -0.01514350711713993 -0.006380731772815044 -0.01514350711713993 -0.037024970973786916" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70109000       1.72324000       3.11179000      -0.72164384      -1.43479138      -1.06827626
Cr       4.21695000       4.11919000       3.14862000      -0.68834055      -1.21302893      -0.37045750
Cr       1.37801000       0.83838000       0.69127000       1.49205267      -0.60730535      -0.82594830
Cr       2.81375000       1.59495000       3.32343000       0.51730566       0.20865845      -0.74101000
O        2.64901000       0.03811000       2.00369000       1.18009234       0.20375050      -0.22239598
O        1.47354000       2.31102000       1.93752000      -0.53676375       0.13372570       0.77550876
O        4.40523000       0.86707000       4.23365000      -0.51678961       0.10865039      -0.76487769
O        2.80718000       3.26820000       4.20087000       0.58439978       1.74100139       0.31566864
O        0.21749000       0.04737000       1.86117000      -2.22596411      -0.10801480       1.34670059
O        4.17671000       2.49727000       2.22899000       0.03232939      -1.21197772      -0.94509103
O        5.66512000       3.27429000       3.96682000       0.53610763       1.65489313       1.97731540
O        1.21677000       0.70078000       4.21820000       0.77043455       0.62848781       0.24744165
Zn       7.18267000       4.18879000       1.27831000      -0.42322016      -0.10404917       0.27542172
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.4441561 magmom=9.9995094 free_energy=-91.4476374 stress="-0.03404012498495197 -0.021175373064088093 0.012900784945719264 -0.021175373064088093 -0.041028954078219444 -0.008631578454249781 0.012900784945719264 -0.008631578454249781 -0.07443984268129449" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75239000       1.69882000       3.12686000      -1.20280690       1.37372066      -0.01960738
Cr       4.17119000       4.10713000       3.18355000       1.19388144      -1.02625776      -1.51430968
Cr       1.33064000       0.84585000       0.68733000       1.03061871      -1.03833697       0.97837855
Cr       2.84970000       1.53884000       3.29903000       0.66944746       0.72281022      -0.78117331
O        2.71417000      -0.09184000       2.02342000      -0.83101727       1.24939740       0.07204744
O        1.40843000       2.19208000       1.94426000       0.96210905       1.98287502       1.41888583
O        4.50366000       1.03002000       4.28982000      -1.74005207      -0.73419803      -0.31665488
O        2.87387000       3.46316000       4.24198000      -0.69960742      -1.71971487      -0.58224902
O       -0.01217000       0.11417000       2.02229000       1.54114822      -0.43838724      -0.42568220
O        4.18887000       2.41604000       2.18266000       0.06184972       0.28729322       0.33867357
O        5.64398000       3.39181000       4.07870000       0.51587031      -0.18270011      -2.32775370
O        1.33605000       0.70988000       4.25746000      -0.63705243       0.32884860       0.31481312
Zn       7.17613000       4.20234000       1.16573000      -0.86438882      -0.80535016       2.84463167
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.69521198 magmom=10.0000807 free_energy=-90.69598274 stress="-0.025230578810852663 0.015739077759984253 -0.031912642923518565 0.015739077759984253 -0.04948526211199599 -0.012648374952495125 -0.031912642923518565 -0.012648374952495125 -0.030613977624707082" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74680000       1.75612000       3.12862000       0.92541906      -1.07416341       1.30648556
Cr       4.17720000       4.01251000       3.12350000      -0.94251812       2.48918573       0.93947141
Cr       1.35188000       0.78218000       0.71951000       0.10192844       2.37314120       0.95275566
Cr       2.91906000       1.49835000       3.19670000      -1.64750722       0.66065852       1.88101240
O        2.64621000       0.06368000       2.02374000       0.17489458      -1.09441847      -1.26950132
O        1.50763000       2.43624000       2.24624000      -0.64629829      -0.47904403      -1.98621586
O        4.28802000       1.05634000       4.38632000       2.26793324      -0.34036294       0.41567884
O        2.81124000       3.47372000       4.26575000       0.67301585      -1.59650928      -1.27510460
O        0.00753000       0.13388000       2.14823000       0.48719746      -1.04739760      -1.90615433
O        4.29610000       2.35898000       2.21691000      -0.61893286       0.74061802      -1.51278875
O        5.72700000       3.46293000       3.86786000       0.41704216       0.00146238       2.71172566
O        1.35857000       0.81562000       4.36877000      -1.20007384      -0.65502757      -1.00146959
Zn       7.10732000       4.17389000       1.14964000       0.00789955       0.02185747       0.74410492
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.00348011 magmom=9.9989372 free_energy=-90.01058677 stress="-0.042590215313420214 0.02288346603865261 -0.035005125122844385 0.02288346603865261 -0.0027499837738238957 0.02358215793408237 -0.035005125122844385 0.02358215793408237 -0.018111352364829116" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76286000       1.80439000       3.22155000       0.15575746       0.33321818      -0.54145789
Cr       4.14398000       3.97810000       3.07492000       1.14191956       1.70563911       1.01823209
Cr       1.36976000       0.82742000       0.76800000       0.22647637       0.83071005      -2.79323281
Cr       2.94419000       1.52469000       3.18949000      -0.87597320       0.95480971       1.69188816
O        2.63553000       0.16672000       1.87381000       2.09498271      -1.85588316       1.73500125
O        1.60523000       2.59361000       2.21772000      -1.31193060      -2.94718238      -0.96551199
O        4.30760000       0.93330000       4.55040000       0.26784020       0.96952953      -2.30776744
O        2.84813000       3.29230000       4.22539000       0.88243826       0.96922855       0.22043455
O        0.24211000      -0.02578000       1.91899000      -2.55773065       0.66357118       1.01160407
O        4.32101000       2.44713000       2.04267000      -0.17868757      -1.07914234       1.15050278
O        5.84534000       3.51381000       4.01344000      -1.61231436      -0.18173708      -0.07284157
O        1.15687000       0.79826000       4.25459000       1.32061022      -1.00799062      -0.43067553
Zn       7.00858000       4.12603000       1.18598000       0.44661160       0.64522925       0.28382433
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.56721309 magmom=10.0000487 free_energy=-90.57949667 stress="-0.05335615938979005 0.010125608693440747 0.019355822109372277 0.010125608693440747 -0.07158181012074347 -0.00927363201229406 0.019355822109372277 -0.00927363201229406 -0.05488572146065359" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76911000       1.87794000       3.29644000      -0.56950797      -1.75775362      -2.57589813
Cr       4.14966000       3.99058000       3.05573000       1.30658852       2.69763584      -1.92378451
Cr       1.39886000       0.89258000       0.69554000       1.02107999      -2.93614091       0.34750601
Cr       2.95422000       1.65253000       3.27508000      -1.49660221      -2.18647836      -0.87247748
O        2.82979000       0.05988000       2.02677000      -2.35473679       1.03022039       0.98697898
O        1.46301000       2.19813000       1.99450000       0.23915926       2.67411051       1.26740110
O        4.40940000       0.96066000       4.30428000      -0.28814818       0.72619537      -0.61642568
O        3.03581000       3.34734000       4.27308000      -1.38186278      -0.59499016      -0.05296344
O        0.20048000      -0.08414000       1.80376000      -0.86331088      -0.17287842       0.61683509
O        4.30233000       2.41442000       2.04493000       0.35101460      -0.54563730       1.16111211
O        5.66988000       3.46913000       4.13052000       0.87575259       0.23872708      -0.88066183
O        1.16822000       0.60971000       4.03381000       1.24019250       1.66441392       1.46844374
Zn       6.93933000       4.08626000       1.25000000       1.92038135      -0.83742432       1.07393402
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.11189369 magmom=10.0005395 free_energy=-91.11327735 stress="-0.0562727515677902 0.01594382146660269 0.0034626282570706206 0.01594382146660269 -0.07153428765099105 0.0077768741711999895 0.0034626282570706206 0.0077768741711999895 -0.05065277200804352" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73751000       1.87814000       3.23867000       1.45103396      -2.66241588      -0.34859333
Cr       4.18808000       4.05695000       2.96522000      -1.10547105       1.78313322       0.93405067
Cr       1.45128000       0.81387000       0.64984000      -0.43394395       0.33548406       1.56076791
Cr       2.92589000       1.71758000       3.29074000      -1.88388181      -1.77017690       0.42482393
O        2.67449000       0.11820000       2.19493000       1.25038621      -0.60582124      -2.21361079
O        1.36746000       2.20266000       2.01406000       0.65831872       1.61159258      -0.03904532
O        4.49522000       0.94657000       4.11882000      -0.41052785      -0.85466874       0.94989312
O        2.95994000       3.36826000       4.33873000       0.95739838      -1.16714930      -1.80417592
O        0.09797000      -0.09889000       1.81803000      -0.07065458       0.40241405       0.02701752
O        4.32990000       2.32646000       2.16321000      -0.85050535       1.54964642      -1.54378111
O        5.64406000       3.42035000       4.07599000       0.46494251      -0.04185096       0.77324947
O        1.33886000       0.68587000       4.12171000      -0.60125059       0.60702112       0.94471066
Zn       6.95659000       4.04556000       1.33458000       0.57415540       0.81279155       0.33469318
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.50989713 magmom=9.9999594 free_energy=-91.51573906 stress="-0.04181547016117838 0.01746780043265502 -0.0062676607557697805 0.01746780043265502 -0.03654064706097602 0.02863371253482218 -0.0062676607557697805 0.02863371253482218 -0.008244194272042645" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75256000       1.80121000       3.18298000      -1.07046205      -0.63531661       0.29096129
Cr       4.17263000       4.11586000       2.95840000       1.63872040       0.16617266       1.77459657
Cr       1.46459000       0.72325000       0.64548000      -0.23628384       0.93224519       0.22217083
Cr       2.84636000       1.71811000       3.29782000       0.67989405      -2.45886412      -0.64905767
O        2.68605000       0.12884000       1.95673000       0.38298594       0.07267708       0.95544192
O        1.43541000       2.39092000       2.07430000       0.13491966      -2.20323946      -0.05335087
O        4.52678000       0.75315000       4.20444000      -1.17764114       1.52037523      -1.31211847
O        2.91964000       3.32238000       4.21827000       0.35399059       0.87902309       0.10257191
O        0.12940000       0.00970000       1.85462000      -0.73992727       0.95184944      -0.12245807
O        4.26655000       2.41064000       2.06009000      -0.03349100       0.37166005       1.10842457
O        5.70210000       3.36088000       4.11997000      -0.77408600      -0.44404930      -0.51905799
O        1.31084000       0.86177000       4.28118000      -0.01684025      -0.89933712      -0.81859685
Zn       6.99271000       4.06576000       1.40070000       0.85822091       1.74680387      -0.97952717
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.66724261 magmom=10.0002058 free_energy=-91.66950292 stress="-0.05967795711078198 0.014292997034600095 -0.009217901452478866 0.014292997034600095 -0.06279847739243706 -0.014952449304895015 -0.009217901452478866 -0.014952449304895015 -0.03445707550172236" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70999000       1.70678000       3.16812000      -1.51959243       0.50610330      -0.76168267
Cr       4.22057000       4.12199000       3.03787000       0.77137305       2.02937391       0.93392721
Cr       1.44264000       0.72221000       0.63045000      -0.16236283       2.15194187       0.23815031
Cr       2.81813000       1.63140000       3.27087000       1.58037891      -0.00576522       0.21378113
O        2.74118000       0.13387000       1.90501000      -0.21101978      -0.50720146       1.29853696
O        1.52706000       2.23705000       2.05383000      -1.67889114       1.51578461      -1.05662476
O        4.39502000       0.76225000       4.16723000       0.07454004       0.58980417      -0.55531982
O        2.92608000       3.40777000       4.14442000      -0.60946281      -1.09557428       0.18822277
O        0.16602000       0.21795000       1.93138000      -1.41800434      -1.79289163      -0.35363482
O        4.20849000       2.59771000       2.12720000       0.17743648      -2.69516833      -0.80951495
O        5.59227000       3.25465000       4.05676000       0.70168033       0.69599834       1.13390295
O        1.23718000       0.83534000       4.24643000       0.85692406      -0.82163181      -0.01781724
Zn       7.07324000       4.15478000       1.41630000       1.43700045      -0.57077346      -0.45192706
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.31444871 magmom=9.9995537 free_energy=-91.32328764 stress="-0.06849273773275123 -0.01470495764582811 -0.010555111165931202 -0.01470495764582811 -0.08053665481373128 -0.034118846717851196 -0.010555111165931202 -0.034118846717851196 -0.05715916085098825" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57947000       1.63190000       3.10722000       2.15028387       1.44294122      -0.82688969
Cr       4.33235000       4.16844000       3.17765000      -2.28177521      -3.90167294      -1.41147360
Cr       1.38226000       0.86100000       0.60301000      -0.58782836      -1.29296909       1.25655693
Cr       2.85050000       1.53467000       3.22465000      -1.45259289       3.67256837       0.15872299
O        2.72350000       0.04906000       2.08312000      -0.05040893      -0.22244770      -1.77429304
O        1.35930000       2.27499000       1.85729000       0.31495723       0.80035382       1.68253049
O        4.28321000       0.82630000       4.14456000       0.57267305      -0.74450772       0.91116184
O        2.82178000       3.39527000       4.13340000       0.39423300      -0.01939746      -0.46565005
O        0.07770000       0.14116000       1.93515000       2.05170515       0.01638028       0.03563051
O        4.19701000       2.48303000       2.19899000      -0.43964687      -0.12876031      -0.95437062
O        5.51382000       3.26943000       4.13634000       1.14324268      -0.15005360       0.56878425
O        1.27947000       0.64845000       4.17577000      -0.14152770       2.35072423       1.27741201
Zn       7.24194000       4.23176000       1.40423000      -1.67331501      -1.82315910      -0.45812202
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.9175171 magmom=9.9998787 free_energy=-90.92773329 stress="-0.05661556121990319 -0.008806618900077761 -0.008221014611624522 -0.008806618900077761 -0.01901971300441535 0.0156330289837169 -0.008221014611624522 0.0156330289837169 -0.025327141760275024" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.51884000       1.64633000       3.01627000       3.16143533      -1.05786793       1.47156353
Cr       4.36397000       4.08801000       3.27672000      -1.76182089      -0.36826157      -1.20402581
Cr       1.31462000       0.94939000       0.62473000       2.50813918      -1.71271157       1.08441497
Cr       2.80989000       1.57267000       3.18629000      -2.02920199       0.97573853       0.48338772
O        2.69944000      -0.04843000       1.96269000       0.32136167       1.03598230       0.52785489
O        1.20025000       2.39554000       1.91498000       1.54813332      -0.72777846       0.69914294
O        4.24569000       0.75460000       4.27706000      -1.06256831       1.18881387      -2.03449157
O        2.77537000       3.42648000       4.10994000       1.12182298       0.30220469      -0.43140791
O        0.34058000       0.09062000       1.95536000      -2.38078573      -0.88424108       0.44249123
O        4.13612000       2.34691000       2.09959000      -0.48930316       1.42350971      -0.23138022
O        5.61582000       3.19697000       4.18660000      -0.05138248       0.18719420      -0.92381344
O        1.28825000       0.75134000       4.28032000      -0.17058373      -0.11874508      -0.77329484
Zn       7.33990000       4.22622000       1.38117000      -0.71524619      -0.24383759       0.88955852
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.85348428 magmom=10.0024953 free_energy=-90.85460838 stress="-0.05106756745654294 -0.016396087109848807 -0.0007183767101939726 -0.016396087109848807 -0.03559616480455387 -0.0063349823348015245 -0.0007183767101939726 -0.0063349823348015245 -0.015974690385395993" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55056000       1.63933000       2.99934000      -1.31623084      -1.72107989       0.98639909
Cr       4.32876000       3.97784000       3.29147000       0.86370319       2.29376537      -3.00168615
Cr       1.37807000       0.93453000       0.68167000       0.50165358      -0.42261126       0.25356357
Cr       2.69787000       1.62944000       3.18765000       0.72451103       0.46300204       0.04988947
O        2.75228000       0.07393000       1.87632000      -0.21450859      -0.04088318       0.85680528
O        1.31352000       2.36524000       2.10516000       0.01384945       0.47332158      -2.03951168
O        4.09142000       0.84617000       4.13561000       2.51438954      -0.15937061       0.17483928
O        2.88561000       3.52275000       4.06823000      -1.77736601      -1.45253176       1.24512061
O        0.33519000       0.06191000       2.07601000      -1.38579830      -0.32636047      -1.41218397
O        4.07801000       2.47558000       1.99576000       0.91927144       0.03798760       1.71248853
O        5.71530000       3.11839000       4.03229000       0.12224888       1.80127088       1.84769670
O        1.19145000       0.85967000       4.26415000       0.04628960      -0.79892473      -0.57387863
Zn       7.36629000       4.18584000       1.39356000      -1.01201297      -0.14758557      -0.09954210
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.71183354 magmom=10.0003309 free_energy=-90.71349237 stress="-0.05094367185263574 -0.01243416674002687 -0.04822163009807415 -0.01243416674002687 -0.10271997890458795 -0.03379933672541079 -0.04822163009807415 -0.03379933672541079 -0.06902189577250384" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.52698000       1.59351000       3.04058000       1.06603418       1.25718186       0.28495526
Cr       4.33061000       3.97910000       3.15914000      -1.02474826       4.29394528       2.59421672
Cr       1.50500000       0.87540000       0.73802000      -2.14376347      -0.21760320      -1.34516434
Cr       2.65081000       1.67158000       3.21481000       1.66630232       1.38956818       1.62058250
O        2.76800000       0.25838000       1.95462000       0.63722488      -2.35247830       0.62281148
O        1.43384000       2.37361000       1.91055000      -1.68363606      -0.41699168       1.13744678
O        4.28274000       0.91629000       4.06623000      -0.52900614      -0.63120941       1.18478414
O        2.79567000       3.45899000       4.25386000       1.28679702      -1.41127812      -1.60386959
O        0.11426000       0.06444000       1.99404000       2.06125561       1.08834905      -0.24500085
O        4.16098000       2.61459000       2.16730000      -1.00899021      -2.96304820      -2.57204524
O        5.74322000       3.31892000       4.10222000      -0.51930286      -0.35821028      -0.74945056
O        1.07974000       0.77524000       4.11650000       2.24155045      -0.03574934       0.15346942
Zn       7.31624000       4.12301000       1.39670000      -2.04971746       0.35752416      -1.08273574
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.00787965 magmom=10.000228 free_energy=-91.01594129 stress="-0.0394598490199115 -0.018492876656261342 0.011514545463026644 -0.018492876656261342 -0.05562827499972967 -0.004183471449391905 0.011514545463026644 -0.004183471449391905 -0.03272726859777681" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55524000       1.65247000       3.08335000       0.60511887       0.75766333      -0.08545216
Cr       4.31160000       4.14192000       3.09421000      -0.99817738      -1.99344618      -1.21416807
Cr       1.54774000       0.77965000       0.71265000      -0.63999657       0.36038715      -1.16519033
Cr       2.70949000       1.75863000       3.30088000       1.11746981      -1.54450120      -0.83951845
O        2.78213000       0.10524000       2.09128000       0.19543228       0.36221298      -0.74115163
O        1.28883000       2.29175000       1.83238000       1.16671108       0.73866251       2.32152952
O        4.42866000       0.84160000       4.27592000      -0.68387356       0.13607373      -0.87199094
O        2.86586000       3.28791000       4.34509000       0.55921821       1.13005844      -0.66064617
O        0.20905000       0.21087000       1.85063000      -1.91434021      -2.38263478       0.98555396
O        4.13318000       2.38563000       2.08912000      -0.45426057       1.20069225       0.70764061
O        5.63837000       3.46266000       4.08117000       1.13346312      -1.90659472       0.21684566
O        1.24894000       0.64748000       4.07284000      -0.33973322       1.87381242       1.61548648
Zn       7.17524000       4.08749000       1.34818000       0.25296813       1.26761407      -0.26893849
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.55128724 magmom=9.9999639 free_energy=-91.55269258 stress="-0.0547089031896077 -0.0073891813588495975 0.020608928779345725 -0.0073891813588495975 -0.04252501132239715 0.005935414708056137 0.020608928779345725 0.005935414708056137 -0.0264022382057218" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58450000       1.75140000       3.11043000       1.33606499      -2.21597200       0.40265316
Cr       4.25923000       4.17544000       3.02793000      -0.67757140      -0.72943668       0.79671255
Cr       1.52310000       0.72368000       0.63902000      -0.79941806       1.44336309       1.97025685
Cr       2.81513000       1.76840000       3.32985000      -0.47828931      -2.98310460       0.17747262
O        2.76560000       0.01401000       2.07130000      -0.01515814       1.73333499      -0.86132393
O        1.37087000       2.27161000       2.13121000       0.46518151       0.28177563      -1.44961718
O        4.47693000       0.79483000       4.31335000      -0.67908884       0.54576608      -1.16193611
O        2.99416000       3.32133000       4.31802000      -0.06608382       0.52229183      -0.50320235
O        0.10538000       0.04754000       1.89367000       0.04831759       0.37970498      -0.09024132
O        4.12475000       2.36222000       2.11963000       0.72479087       1.26211915      -0.09066589
O        5.62085000       3.26504000       4.02693000       0.26846977       0.39554869       0.98046047
O        1.34821000       0.77650000       4.24315000      -0.95566092      -0.41552305      -0.27166171
Zn       7.07740000       4.11190000       1.29770000       0.82844575      -0.21986813       0.10109284
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.65394174 magmom=9.9996661 free_energy=-91.65508056 stress="-0.057906953537790636 0.01923953360685564 -0.011487301718839313 0.01923953360685564 -0.04378341696496187 0.004847288843924193 -0.011487301718839313 0.004847288843924193 -0.04139730140793227" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63621000       1.71585000       3.13426000       2.60475303       0.00629701       0.17104358
Cr       4.19774000       4.13583000       3.01127000       1.20887486       1.39185249       1.82881202
Cr       1.45425000       0.77217000       0.66547000      -0.37328532       1.54285014       1.65871136
Cr       2.91012000       1.64715000       3.34680000      -1.48960815      -0.17214126      -0.39126281
O        2.69034000       0.16556000       1.97231000       1.05420718      -1.09583552       1.24078364
O        1.50466000       2.32273000       2.17368000      -1.45237104       0.01626065      -1.24446273
O        4.46222000       0.82045000       4.17837000      -1.20400156      -0.18357015      -0.22372441
O        3.04024000       3.40567000       4.23717000      -0.42659663      -1.01969252      -0.32284280
O        0.08449000      -0.04120000       1.95315000      -0.24094309       1.58910726      -0.88786563
O        4.26150000       2.56720000       2.14110000      -0.40619064      -1.91051360      -0.94888460
O        5.61885000       3.25018000       4.10431000       0.24426736       0.65004048      -1.12501336
O        1.26871000       0.81899000       4.30956000       0.18475258      -0.50984536      -1.15586481
Zn       7.03399000       4.11783000       1.26914000       0.29614142      -0.30480961       1.40057054
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.41959868 magmom=10.0001071 free_energy=-91.42627804 stress="-0.045145283572970735 0.016058748271556355 -0.01847032048515584 0.016058748271556355 -0.04430072997480105 -0.008931902291056075 -0.01847032048515584 -0.008931902291056075 -0.03926733516969317" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77554000       1.65533000       3.11642000      -2.28397844       2.09384756      -0.49353397
Cr       4.20369000       4.12283000       3.07832000      -0.06743651      -0.90176243       0.88832430
Cr       1.36472000       0.90327000       0.74495000       1.50666343      -1.08282794      -1.82477726
Cr       2.95479000       1.53418000       3.32583000      -1.08729064       2.71522451      -0.13785043
O        2.70787000       0.20914000       2.03000000      -0.05152120      -1.42488787      -0.77784157
O        1.40561000       2.32816000       1.97159000       1.01571402       0.77941788       0.77593074
O        4.33171000       0.73895000       4.20113000       0.82436909       0.80462926      -0.25413065
O        2.91013000       3.37219000       4.21806000       0.31032448      -0.15058661      -0.80978477
O        0.11438000       0.16089000       1.87844000      -1.06854649      -1.79298778       0.77574466
O        4.40574000       2.54383000       2.08536000      -1.57052202      -1.01365229       0.35766289
O        5.61641000       3.44419000       4.02545000       0.37505005      -0.76771565       0.69423451
O        1.22343000       0.73947000       4.18241000       1.54859783      -0.09321098       1.00227968
Zn       7.00693000       4.10627000       1.30024000       0.54857640       0.83451234      -0.19625814
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.20353115 magmom=10.0001168 free_energy=-91.20822297 stress="-0.03798885436838351 0.0161375224768228 -0.002131676236977331 0.0161375224768228 -0.0498650276522622 -0.006760043836235711 -0.002131676236977331 -0.006760043836235711 -0.03386458910685411" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82119000       1.71242000       3.07744000      -1.24246399      -0.93102267       1.16471792
Cr       4.21381000       4.04265000       3.19620000       0.17138433      -0.04822280      -1.47130094
Cr       1.33260000       0.97274000       0.69743000       1.51562010      -3.16345145       0.21917285
Cr       2.95137000       1.56919000       3.26091000      -0.97703619       0.03250783      -0.21231650
O        2.68725000       0.02839000       2.00463000      -1.49927959       1.11876440      -0.05264702
O        1.39463000       2.38747000       1.90636000       1.55085633      -0.63575805       0.84302502
O        4.32632000       0.76555000       4.26670000       0.15597769       1.54561110      -1.42813767
O        2.78414000       3.38352000       4.17320000       0.86867688       0.15319387      -0.23459336
O        0.02549000       0.18930000       1.88127000       1.00645634      -1.39905275       0.24612419
O        4.33265000       2.32213000       2.17197000      -1.37673046       1.50768321      -0.34383511
O        5.70346000       3.37269000       3.97977000      -0.15673763      -0.03127420       1.53441130
O        1.42555000       0.67998000       4.17444000      -1.30563215       0.61039303       0.67162201
Zn       6.99959000       4.14133000       1.33526000       1.28890836       1.24062848      -0.93624269
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.46039665 magmom=10.0003642 free_energy=-90.46353717 stress="-0.059967368917183496 -0.008510483203276062 0.026476017830555528 -0.008510483203276062 -0.04592549917702557 -0.00791323793856723 0.026476017830555528 -0.00791323793856723 -0.04940728263184504" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78719000       1.75234000       3.07328000       0.22211319      -3.42981575      -0.28483715
Cr       4.23625000       3.91168000       3.27104000       1.86521789       3.55215501      -1.96491219
Cr       1.37667000       0.86597000       0.58440000      -0.67974457       0.74928163       2.53483718
Cr       2.85656000       1.64860000       3.19151000      -1.34563445      -2.37853848       1.74268796
O        2.42067000      -0.04227000       1.93577000       2.96954000      -0.16156530       0.80250784
O        1.57637000       2.35029000       2.04112000      -1.99311668       0.45831819      -1.43146997
O        4.41284000       1.05764000       4.16218000       0.14958029      -1.53342818       0.49076941
O        2.77630000       3.47237000       4.12785000      -0.58532427      -1.69150548      -0.26025685
O        0.12045000       0.02622000       1.97960000      -0.42785696       0.80524734      -0.22159526
O        4.17782000       2.33517000       2.17709000       1.91533390       1.39849040      -1.50372453
O        5.75293000       3.14853000       4.18255000      -0.65438058       2.76383964      -0.84207202
O        1.47519000       0.69022000       4.28560000      -1.44561728      -0.47213658      -0.49987264
Zn       7.04104000       4.25772000       1.34254000       0.00988951      -0.06034243       1.43793822
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.10516788 magmom=10.0006227 free_energy=-91.10989838 stress="-0.05274166453496661 0.0006880967651678269 -0.000728998572839492 0.0006880967651678269 -0.03186575339272358 -0.026974068301171907 -0.000728998572839492 -0.026974068301171907 -0.008332957819178284" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77642000       1.65202000       3.05664000      -0.95438185       0.59717329      -0.18225401
Cr       4.32007000       3.91282000       3.22668000      -1.73853090       2.34025386      -1.62054253
Cr       1.39081000       0.77264000       0.59515000      -1.03857828       1.10862582       1.87427517
Cr       2.70763000       1.65249000       3.21493000       2.08747831      -0.60266391      -0.06617479
O        2.61167000      -0.02330000       2.00570000       0.02460390       1.12769247       0.65084431
O        1.45937000       2.33396000       1.90263000      -0.08006681      -0.02379737       0.42919352
O        4.48188000       1.02125000       4.20667000      -1.40626837      -1.17253246      -0.10412244
O        2.70920000       3.36860000       4.17058000       1.37957829      -0.87317676      -1.23623674
O        0.20308000       0.05443000       2.03111000      -0.74609517      -0.53292507      -1.14798022
O        4.35785000       2.53432000       1.97487000      -0.85578790      -1.24863346       1.63081680
O        5.64936000       3.28302000       4.16293000       0.99248046      -0.08608310       0.11832263
O        1.25459000       0.64131000       4.24943000       1.22691389       0.43714544      -0.55318877
Zn       7.08660000       4.36478000       1.40983000       1.10865442      -1.07107875       0.20704706
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.12098617 magmom=9.9999828 free_energy=-91.12733496 stress="-0.05607895342096356 -0.005691879572831675 -0.007943889584186348 -0.005691879572831675 -0.048163724278705945 -0.04160130872882102 -0.007943889584186348 -0.04160130872882102 -0.023005080189970526" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73830000       1.62190000       3.05118000      -1.98549225       1.31276361       0.88365624
Cr       4.32294000       3.97401000       3.10553000      -0.57114118       0.56942088       0.99711553
Cr       1.37005000       0.75664000       0.66814000       0.83627032       0.51704425      -1.45232895
Cr       2.68096000       1.64601000       3.23794000       2.21423333       0.45199454       0.66096904
O        2.74698000       0.14884000       2.14994000      -1.05411911      -1.15629890      -2.07532951
O        1.33485000       2.34535000       1.82191000       0.95579633       0.09229472       1.34631614
O        4.33790000       0.76244000       4.20430000       0.02239634       0.84301083      -0.96820708
O        2.82770000       3.25982000       4.15195000       0.76155976       1.43524281       0.19654073
O        0.19109000       0.07186000       1.93537000       0.25860845      -0.98552843       0.43591257
O        4.37356000       2.49540000       2.05839000      -1.64910712      -0.85871859      -0.07674230
O        5.69716000       3.37112000       4.10248000      -0.11538954      -0.75615240       0.44152945
O        1.19765000       0.63655000       4.12309000       1.09072338       0.17695286       0.83354516
Zn       7.15727000       4.38785000       1.47246000      -0.76433869      -1.64202619      -1.22297701
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.77665394 magmom=9.9994508 free_energy=-91.7804334 stress="-0.07831550244900441 -0.019107784761404005 0.0032736608510621455 -0.019107784761404005 -0.0273758478438534 0.021461218965254297 0.0032736608510621455 0.021461218965254297 -0.02521076460960427" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62961000       1.69691000       3.11106000       0.45762081      -1.32380409       0.77082654
Cr       4.30809000       4.03186000       3.02895000       0.42371471       1.06001408       1.27183762
Cr       1.38532000       0.79730000       0.63951000       0.82892880       0.88815638      -0.58284070
Cr       2.74783000       1.67134000       3.27187000       0.19450847      -0.80732813       0.62864551
O        2.62690000       0.12733000       1.95842000       1.72648976      -0.23206967       0.07368463
O        1.38135000       2.33828000       2.00324000      -0.49839783       0.37839836      -0.45452579
O        4.29751000       0.64066000       4.05946000       0.43909428       1.01795564       0.18553449
O        3.03745000       3.42707000       4.24873000      -1.11829487      -1.72145229      -0.49162053
O        0.25405000       0.00469000       1.92578000      -1.55536053       0.58071333      -0.07501631
O        4.14015000       2.30601000       2.17719000       0.67009039       0.72318147      -1.25891827
O        5.71748000       3.21740000       4.10317000      -0.11164856      -0.14737823       0.19253035
O        1.27177000       0.67322000       4.13595000      -0.42154563       0.46163149       0.39261102
Zn       7.18535000       4.31702000       1.46573000      -1.03519980      -0.87801833      -0.65274855
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.43766364 magmom=10.0005841 free_energy=-91.44593011 stress="-0.07271593689953312 -0.004105848234581854 0.0055337394672336495 -0.004105848234581854 -0.036612985995707274 0.027483590902739007 0.0055337394672336495 0.027483590902739007 -0.02187542784920907" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55940000       1.71692000       3.17973000       2.42580275      -1.50255190      -2.61521709
Cr       4.31314000       4.08643000       3.02263000      -0.67971415       0.80850653      -0.18108494
Cr       1.44100000       0.88743000       0.57529000       0.05350157      -1.55451990       3.31613214
Cr       2.81588000       1.67427000       3.33609000      -0.98533039      -0.43709029      -0.72200526
O        2.70825000       0.01461000       1.79567000      -0.72686561       0.93352128       2.16167164
O        1.35720000       2.35408000       2.12297000       0.00960213      -0.56329167      -0.79452830
O        4.37963000       0.67985000       4.02184000      -1.75468496       0.08967140       0.30745800
O        3.06003000       3.36508000       4.26878000      -0.78145097      -0.46061997      -1.12390185
O        0.18146000       0.05700000       1.93784000      -0.06916314       0.62779081      -0.54527333
O        4.09088000       2.33880000       2.08853000       1.13393411       1.04943893       0.55877816
O        5.61990000       3.15375000       4.14520000       0.29803001       1.35710511       0.18305120
O        1.26212000       0.75092000       4.20386000       0.35740291       0.04352131      -0.56142001
Zn       7.15522000       4.18875000       1.42283000       0.71893574      -0.39148164       0.01633964
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.35568938 magmom=9.9999854 free_energy=-91.36119076 stress="-0.029641414831210598 -0.0017369686174863949 -0.00437511334830233 -0.0017369686174863949 -0.049539516785838754 0.0041721854464848275 -0.00437511334830233 0.0041721854464848275 -0.022323687198818977" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56573000       1.69307000       3.11691000       0.73719331       0.40379867       0.17287500
Cr       4.29274000       4.15196000       3.01699000      -1.89233732       0.70621006       0.98490715
Cr       1.51277000       0.89959000       0.65424000      -1.22386403      -1.59584076       1.29972962
Cr       2.84648000       1.64254000       3.34717000      -0.02120741      -0.32067337      -0.40307737
O        2.70151000       0.11610000       2.04207000       1.37702177       0.52405349      -0.89859711
O        1.34974000       2.24913000       2.06934000       1.28072520       0.97029052      -0.16147543
O        4.28930000       0.72236000       4.19852000       0.03707729       1.07235207      -1.15791551
O        2.85972000       3.24165000       4.14429000       0.25153278       1.99914482       0.29315442
O        0.12699000       0.23352000       1.88000000      -0.72474775      -1.97429248      -0.00901401
O        4.34620000       2.63189000       2.02857000      -1.15314882      -1.79686829      -0.05215799
O        5.51325000       3.35069000       4.15095000       0.86159196      -1.20107314      -0.15452025
O        1.25657000       0.81239000       4.18533000       0.12652936      -0.15469592      -0.12356976
Zn       7.13790000       4.01368000       1.37768000       0.34363365       1.36759432       0.20966123
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.06592603 magmom=10.0001199 free_energy=-91.07546505 stress="-4.3503630682862604e-05 0.014804050946740666 -0.02632225628092251 0.014804050946740666 -0.06379984839559082 -0.01027498697476937 -0.02632225628092251 -0.01027498697476937 -0.03041900087498768" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58473000       1.70183000       3.04411000       1.46603121      -0.04598966       1.16222358
Cr       4.19386000       4.21991000       3.06532000      -0.20433892      -0.91610093       0.62195913
Cr       1.51233000       0.81695000       0.76122000      -0.96828102      -0.02573129      -1.45564421
Cr       2.89353000       1.63789000       3.33043000      -0.77256226       1.93410134       1.23288116
O        2.80282000       0.21782000       2.12142000       0.10597021      -1.83245486      -1.29328745
O        1.51879000       2.23138000       2.01032000      -0.58970724       0.11862736       1.16081665
O        4.25626000       0.90909000       4.32094000       1.11468432       0.23479277      -0.82964659
O        2.70858000       3.46569000       4.08691000       1.17481927      -0.36359104      -0.60888923
O        0.05021000       0.12993000       1.85345000       0.17674612      -0.53100468       0.32725598
O        4.44597000       2.70495000       2.03165000      -1.85050569      -0.73114832      -0.72266588
O        5.50284000       3.36084000       4.05004000       0.50256337      -0.41040412       1.20565583
O        1.27062000       0.82978000       4.18194000      -0.21031758       0.00350418       0.05162521
Zn       7.13675000       3.90177000       1.33577000       0.05489823       2.56539924      -0.85228418
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.73657547 magmom=10.000151 free_energy=-90.73660385 stress="-0.0219046791435992 -0.01504335905111717 0.008316226748675824 -0.01504335905111717 -0.058463410921093875 0.004176088742737445 0.008316226748675824 0.004176088742737445 -0.05254097872678184" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.61663000       1.72728000       3.03340000       0.38524046       0.00636622      -0.54182577
Cr       4.10042000       4.24077000       3.14875000       4.28791576      -1.31149870      -1.62867612
Cr       1.44160000       0.74135000       0.77237000       0.85110356       2.78881634       0.83929373
Cr       2.94589000       1.73132000       3.34266000      -0.59819327      -1.50635922      -0.38323076
O        2.88071000       0.04279000       1.91933000      -1.50810092       0.34029570       1.51138622
O        1.55266000       2.19059000       2.14275000      -1.45092184       0.65438049      -0.60272125
O        4.51378000       1.10803000       4.35406000      -1.01423099      -0.99028253       0.42719497
O        2.75428000       3.65465000       4.06896000      -0.74358080      -3.35361509      -0.27090169
O        0.07559000      -0.03144000       1.88089000       0.01133356       1.11554085       0.06445575
O        4.27070000       2.55780000       2.04050000      -0.35109033      -0.22794157       0.82992415
O        5.55402000       3.25382000       4.05100000      -0.09018272       2.25200078      -0.37370348
O        1.25576000       0.83406000       4.21725000       0.28797454      -0.03845755      -0.18229603
Zn       7.12654000       3.90929000       1.25493000      -0.06726702       0.27075427       0.31110027
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.50752555 magmom=10.0010542 free_energy=-90.51081433 stress="-0.07976395140267922 -0.002886096039580907 0.028784452732166597 -0.002886096039580907 -0.05162628239369701 0.03187415553754659 0.028784452732166597 0.03187415553754659 -0.06646846695143088" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65868000       1.75055000       3.05000000       0.08999679      -1.82544382       0.97659794
Cr       4.21799000       4.17854000       3.15174000      -1.62666983       0.15953266      -0.36063374
Cr       1.39726000       0.78890000       0.76560000       1.50757681       0.29671897      -0.94453625
Cr       2.97188000       1.76789000       3.33222000      -4.10943666      -3.68721128       2.58136759
O        2.63323000      -0.03635000       1.92931000       1.52630416       0.20160441       0.43106640
O        1.41219000       2.21671000       2.14885000       1.72123229       1.44366697      -1.56719284
O        4.61301000       1.06029000       4.46372000      -2.58199933       0.77311125      -1.20940728
O        2.69909000       3.37747000       4.21428000       1.30809519       1.38725735      -0.54129882
O        0.13935000       0.03200000       1.89178000      -1.99767047      -0.30781380       0.63060831
O        4.07735000       2.42715000       2.18582000       2.82387501       1.60737768      -2.41398236
O        5.59858000       3.43502000       3.93274000       1.42762943      -0.37627165       1.69759817
O        1.31164000       0.77964000       4.22883000      -0.18416239      -0.30167014       0.00229892
Zn       7.10549000       3.95128000       1.17459000       0.09522900       0.62914140       0.71751395
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.1373923 magmom=10.0011008 free_energy=-91.14167982 stress="0.0077619925097836 0.009730701120963456 -0.007484442884962612 0.009730701120963456 -0.013796385631293815 0.005634573537524434 -0.007484442884962612 0.005634573537524434 -0.007026629719748811" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67226000       1.71536000       3.11476000       0.84783409       0.70500980      -0.28466458
Cr       4.29297000       4.07890000       3.12245000      -1.20867924      -0.69656253       0.09992542
Cr       1.41472000       0.84101000       0.70132000      -1.30865981      -0.09091106       0.97486528
Cr       2.84707000       1.66210000       3.41596000      -0.46783195       0.25810452      -1.44676137
O        2.57258000       0.01862000       2.01363000       1.78739556       1.18397293      -0.30106617
O        1.48681000       2.37694000       1.97083000      -0.06298293      -1.48814186       1.07211757
O        4.31895000       1.04134000       4.35212000       1.15470264      -0.69151291      -0.55126072
O        2.82136000       3.25218000       4.39873000       0.84367073       0.90478522      -1.45084672
O       -0.04557000       0.15682000       1.97945000       1.34508813      -0.68335416      -0.06445852
O        4.29653000       2.50481000       2.08301000      -1.19911404      -0.03956089       1.09612356
O        5.85318000       3.52799000       4.03185000      -0.73114403      -0.79387373      -0.83660182
O        1.33114000       0.68310000       4.19258000      -0.91113754       0.36215678       0.26758559
Zn       7.08360000       4.03516000       1.12434000      -0.08914161       1.06988787       1.42504246
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.18978553 magmom=10.0004528 free_energy=-91.19511481 stress="-0.0119562126742525 0.01620162450444365 -0.01659096448225991 0.01620162450444365 -0.05611029914112201 -0.02616013289413242 -0.01659096448225991 -0.02616013289413242 -0.027146852123133915" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68892000       1.71811000       3.14261000       0.26263577      -1.12903662      -0.22348939
Cr       4.29363000       3.98981000       3.09849000      -0.13653552       3.22676257      -0.15349247
Cr       1.39074000       0.85923000       0.67927000      -0.65498072      -0.40576182       1.40123256
Cr       2.71811000       1.60034000       3.40960000       1.43802634       0.85283974      -0.69516502
O        2.74261000       0.20313000       2.02477000      -0.50672573      -1.30777089       0.20605748
O        1.51594000       2.28707000       1.98190000      -0.88146409       1.24741504       0.42512269
O        4.31395000       0.90516000       4.22028000       0.98143779       0.09011202       0.34916088
O        3.06428000       3.36782000       4.37600000      -0.33333145      -0.96508187      -0.52077971
O        0.03317000       0.19135000       2.04718000       0.62659064      -1.85206289      -1.53734461
O        4.39135000       2.52942000       2.14944000      -1.56910241      -0.71565513      -1.31501978
O        5.92382000       3.36701000       3.98306000      -0.64291602       0.31024839       0.49684686
O        1.20032000       0.67265000       4.20179000       1.09408895       0.37981949       0.13135083
Zn       7.05676000       4.14777000       1.15308000       0.32227643       0.26817199       1.43551966
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.48416738 magmom=9.9999665 free_energy=-91.48470973 stress="-0.06449869463729975 -0.0016932735472356233 0.002837795721753675 -0.0016932735472356233 -0.03106882797674637 0.009424422310232229 0.002837795721753675 0.009424422310232229 -0.031665579488151276" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71760000       1.68059000       3.12497000      -2.06858887      -1.45631674      -0.29165158
Cr       4.30829000       4.05266000       3.06880000      -0.32248783      -0.25606951       0.52074608
Cr       1.36692000       0.84878000       0.71888000       2.96225735      -0.42514933      -0.43700665
Cr       2.67871000       1.60415000       3.33659000       3.83942137       1.58330099      -0.10178755
O        2.76831000       0.17624000       2.05088000      -0.74508567      -1.01112378      -0.09373374
O        1.39060000       2.33402000       2.03827000       0.03027951       0.53474178      -0.60347714
O        4.48089000       0.75887000       4.19910000      -1.82682829       1.23680797      -1.25690676
O        3.14242000       3.36099000       4.28490000      -1.08828475      -0.37313324      -0.13944202
O        0.26510000      -0.03696000       1.90272000      -2.29911332      -0.12311047       0.70242278
O        4.22767000       2.39827000       2.10849000      -0.03763599       0.28277903       0.74862639
O        5.78757000       3.28345000       3.98336000      -0.08817754       0.89304465       0.95240916
O        1.23470000       0.73864000       4.26563000       0.64341243      -0.37420786      -0.18575960
Zn       7.04520000       4.25771000       1.25425000       1.00083159      -0.51156351       0.18556064
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.3892927 magmom=9.9990872 free_energy=-91.40032512 stress="-0.0804141734733769 -0.01900925237243357 0.0225192195239902 -0.01900925237243357 7.2661770549286e-05 0.028078818749419115 0.0225192195239902 0.028078818749419115 -0.02966041963979706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68629000       1.60656000       3.09584000      -0.42174311       0.55844533       0.61378696
Cr       4.32080000       4.09220000       3.05511000      -1.75649681      -2.03468166       2.58916811
Cr       1.46143000       0.80113000       0.70946000      -0.74774401       0.44649144      -1.27723247
Cr       2.79456000       1.68594000       3.25279000      -0.95017370      -0.63380442       1.57804031
O        2.64783000       0.05420000       2.03751000       1.09797401       1.24193592      -0.33351247
O        1.28957000       2.41735000       1.96704000       0.60852500      -1.25891754       0.27922716
O        4.39298000       0.74445000       4.10642000      -0.06561379      -0.10075599       0.38890665
O        2.93685000       3.31059000       4.28803000       0.50823700       0.68873746      -1.10876899
O        0.19821000      -0.17735000       1.81378000       0.31180990       2.07100003       1.18801580
O        4.12139000       2.31756000       2.21754000       2.01094784       1.32053580      -1.68124499
O        5.60140000       3.27766000       4.11656000       0.35049722      -0.60881475      -0.90660619
O        1.35080000       0.74526000       4.27682000      -0.81699863      -0.51052540      -0.88860731
Zn       7.07839000       4.33723000       1.36478000      -0.12922092      -1.17964621      -0.44117257
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.18390898 magmom=10.0004249 free_energy=-91.19455935 stress="-0.06262863654189206 0.01290789677711917 -0.021526991020988942 0.01290789677711917 -0.08236974513715235 -0.035065955282724846 -0.021526991020988942 -0.035065955282724846 -0.043965687450131095" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64836000       1.58405000       3.11237000       0.99301740      -0.00763107      -0.44834587
Cr       4.24230000       4.01699000       3.16248000       0.33978301       1.90748033      -2.33529833
Cr       1.52169000       0.77419000       0.60852000      -2.36009284       1.75744062       2.21793413
Cr       2.86930000       1.76409000       3.23436000      -1.65293344      -2.75991836      -0.86193347
O        2.64289000       0.12887000       1.98259000       0.92882342      -0.50590055       0.90068660
O        1.32402000       2.25606000       1.91317000       0.90979013       1.45760340       0.61799024
O        4.30684000       0.71219000       4.08602000       0.40432389       0.23649583      -0.15744433
O        2.75113000       3.39495000       4.17060000       0.56635903      -0.72951056      -0.87927430
O        0.20002000       0.10254000       1.93912000      -0.68196195      -1.31875833      -0.75209937
O        4.34699000       2.44917000       2.11607000      -1.90352057      -0.26225132      -0.88042373
O        5.45539000       3.09352000       4.09123000       1.83699792       0.77653132       2.33658926
O        1.31469000       0.65765000       4.14026000       0.22326662       0.82765479       0.85764702
Zn       7.11186000       4.34847000       1.45528000       0.39614738      -1.37923610      -0.61602785
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.67496613 magmom=9.9988778 free_energy=-90.67706911 stress="-0.028778504224445115 0.010454777727087404 -0.011623641462637925 0.010454777727087404 -0.04316911758172124 -0.034822066853117825 -0.011623641462637925 -0.034822066853117825 -0.0004543839427868401" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63507000       1.61531000       3.12022000       1.42970063       0.99971821      -0.57470601
Cr       4.16258000       3.95811000       3.19050000       2.19839395       2.10844346      -1.75490512
Cr       1.45742000       0.83120000       0.57327000       0.05516617       0.20957541       3.43164829
Cr       2.88968000       1.74127000       3.17527000      -0.94290696      -2.63913436      -0.33713185
O        2.73987000       0.16037000       2.03689000      -0.57636926      -0.72187303      -0.14293999
O        1.52662000       2.28684000       1.96454000      -1.31839019       1.00490055      -0.14609471
O        4.30948000       0.68684000       4.10104000       0.05272448       1.28046413      -1.04131633
O        2.61828000       3.39952000       4.03625000       0.71308087       0.08884689       0.03188299
O        0.22172000       0.17770000       1.91473000      -0.71226907      -1.42770987      -0.21813983
O        4.39352000       2.59552000       1.88588000      -0.82763527      -0.60069819       2.41329627
O        5.50720000       3.06878000       4.30103000      -0.66373048       0.60996185      -1.90234499
O        1.29759000       0.68993000       4.12861000       0.35266849      -0.02052628       0.07849754
Zn       7.15409000       4.27704000       1.51893000       0.23956665      -0.89196877       0.16225373
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.9218805 magmom=9.9982464 free_energy=-90.92921012 stress="-0.06894786809761443 -0.004210115759042787 -0.022138205332374306 -0.004210115759042787 -0.07870256807706878 -0.005159366422331457 -0.022138205332374306 -0.005159366422331457 -0.021334067846360626" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64121000       1.75170000       3.09893000       3.24459100      -2.12133675      -0.26110364
Cr       4.19189000       3.96183000       3.14527000      -1.00014959       4.83671891       1.06546362
Cr       1.36588000       0.91341000       0.65380000       1.77542469      -0.96043705      -0.27282007
Cr       2.94450000       1.63489000       3.06103000      -2.40250817      -0.67364678       2.40358316
O        2.68915000       0.05001000       2.06014000      -0.02770785      -0.40021421      -1.02662194
O        1.54055000       2.39918000       1.99752000      -1.53784472      -2.39333637      -0.10229445
O        4.37407000       0.81421000       4.09991000      -0.84431008       0.63711837      -0.40579661
O        2.65275000       3.41872000       4.06789000       1.38298696      -0.00865834      -0.71400240
O        0.22952000      -0.00907000       1.80300000      -0.61795497       1.14442644       1.50323838
O        4.27418000       2.55349000       2.03406000      -0.07062103      -1.73795376      -1.18212933
O        5.42727000       3.25057000       4.18430000       1.02162663       0.25172350       0.67998468
O        1.24710000       0.75262000       4.17033000       0.06800372      -0.12183098      -0.47184898
Zn       7.19907000       4.14466000       1.58685000      -0.99153659       1.54742702      -1.21565244
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.83377906 magmom=9.9996759 free_energy=-90.83394656 stress="-0.10770205066644799 -0.01929851360866893 0.011703999794128067 -0.01929851360866893 -0.06292044700394121 0.02456018526868271 0.011703999794128067 0.02456018526868271 -0.0660824159992636" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71452000       1.83602000       3.08245000      -3.17497864      -1.39417129       1.89106746
Cr       4.17352000       4.11645000       3.12610000       0.59839883      -0.33738463      -0.92747212
Cr       1.35245000       0.92141000       0.69400000       0.95129577      -2.83280449      -2.94953974
Cr       2.93541000       1.53269000       3.06925000      -1.99882451      -0.30339951       1.69724058
O        2.64933000      -0.09178000       1.90614000       0.57694576       1.19780271       0.28794865
O        1.30696000       2.18367000       1.98245000       2.75869584       3.06188417       0.28701202
O        4.38154000       0.98267000       4.15425000       0.42520866      -0.30669799      -0.33356792
O        2.91201000       3.47403000       4.11922000      -1.63521394      -1.41848702      -0.03607467
O        0.18566000       0.05220000       1.92961000      -1.58179097       0.04364551      -0.32417586
O        4.20643000       2.32364000       1.99906000       0.63434058       1.73756835       0.04682350
O        5.55255000       3.40208000       4.08764000       1.13981673      -0.48102971       0.33862312
O        1.15522000       0.77288000       4.09283000       1.51462611       0.17453353       1.35419026
Zn       7.19405000       4.06146000       1.61240000      -0.20852022       0.85854038      -1.33207529
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.41650273 magmom=9.999608 free_energy=-91.41734519 stress="-0.023446065185524397 -0.015633775330895154 -0.0035523697987542126 -0.015633775330895154 -0.033237200149263346 0.009134947945184747 -0.0035523697987542126 0.009134947945184747 0.01142068995543291" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64074000       1.86629000       3.14037000       0.43587252       0.10168592      -0.31875867
Cr       4.19971000       4.21423000       3.07179000       0.25760569      -2.91591898      -0.87055307
Cr       1.38209000       0.80250000       0.59485000      -1.02645157       0.17142345       0.37747906
Cr       2.85137000       1.45659000       3.16278000       0.49579122       2.74655201       0.29025831
O        2.69106000       0.04024000       1.81921000      -0.14174976      -0.12779668       1.19570758
O        1.47813000       2.28762000       1.95911000      -0.20435491      -1.72020439       0.54963703
O        4.37805000       0.97510000       4.25924000       0.02786852      -0.28692307      -0.18332109
O        2.88352000       3.37937000       4.17289000       0.03962862      -0.02398684      -0.27273902
O        0.01377000       0.19053000       1.99910000       1.32279975      -0.15855961      -0.45276475
O        4.24994000       2.35160000       2.00944000       0.00582832       0.61341467       1.47776371
O        5.85047000       3.40073000       4.10373000      -1.03704642      -0.27588924      -0.22337015
O        1.22716000       0.77185000       4.15865000      -0.01788887       0.36093902      -0.02322677
Zn       7.17180000       4.04187000       1.56258000      -0.15790311       1.51526375      -1.54611217
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.90777351 magmom=9.9999929 free_energy=-90.90942507 stress="-0.04673276411474148 -0.0026048057098200295 -0.009831950813346934 -0.0026048057098200295 -0.07431010261562294 -0.012641727938762842 -0.009831950813346934 -0.012641727938762842 -0.019630593107953058" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55353000       1.87828000       3.20457000       3.42799628      -3.02537321      -1.00125142
Cr       4.27356000       4.18751000       3.01381000      -0.72976184       0.99780454       1.61079393
Cr       1.37932000       0.69575000       0.52267000       0.54220743       1.22742524       2.15524551
Cr       2.79525000       1.50440000       3.26445000       0.76620870       2.22746799       0.37429877
O        2.72124000       0.13322000       1.91735000       0.67216241      -1.36802836      -0.42098713
O        1.59068000       2.20165000       1.99520000      -1.93128619       1.44407714      -0.67146133
O        4.40543000       0.88541000       4.29838000      -0.80354260       0.41995732      -0.67736881
O        2.88289000       3.31728000       4.13733000       0.21586265       0.24333207       0.42894629
O        0.14012000       0.25451000       1.98183000      -1.11264221      -1.28774777      -0.54888384
O        4.21479000       2.56279000       2.23242000      -0.59734078      -2.18095892      -2.05117062
O        5.85644000       3.36187000       4.05147000      -0.56685376       1.23071551       1.31303264
O        1.29927000       0.74562000       4.23183000      -0.60781920      -0.05941997      -0.22190580
Zn       7.14636000       4.08448000       1.44501000       0.72480910       0.13074842      -0.28928819
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.51114951 magmom=10.0012785 free_energy=-91.51353556 stress="-0.04928937548755923 -0.011320263287167297 0.028875534619210445 -0.011320263287167297 -0.026953506529409473 0.008024184626773952 0.028875534619210445 0.008024184626773952 -0.031440292628192125" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62029000       1.74317000       3.21858000       0.50508785       0.26019261      -2.09041411
Cr       4.34011000       4.21030000       3.04367000      -0.37232891      -2.05084345      -0.01786145
Cr       1.40346000       0.68408000       0.57786000      -0.16351221       1.73006828       2.06775611
Cr       2.77408000       1.65686000       3.36594000       0.45071620      -0.51040557      -1.76411561
O        2.80822000       0.00390000       1.98310000      -1.35206040       1.31203914       0.16484501
O        1.34096000       2.26830000       1.98255000       0.62469075       0.00026675       0.50084612
O        4.36914000       0.80990000       4.23572000      -0.53583451       0.12648703      -0.00936918
O        2.94349000       3.32978000       4.15275000      -0.13363205       0.64816635       0.40453509
O        0.20729000       0.05431000       1.88496000      -1.35161952      -0.08497214       0.59599427
O        4.08095000       2.55126000       2.17923000       0.82144840      -0.32091631       0.31584863
O        5.63913000       3.45954000       4.13501000       0.72560792      -0.96242966      -0.87809853
O        1.24577000       0.68817000       4.22484000      -0.05996287       0.64847114      -0.21089443
Zn       7.15443000       4.13455000       1.30209000       0.84139934      -0.79612418       0.92092810
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.32772916 magmom=10.0002499 free_energy=-91.33494324 stress="-0.06526461300988672 -0.009417359786754417 -0.008438638658482664 -0.009417359786754417 -0.0376836454521806 0.021320183209853516 -0.008438638658482664 0.021320183209853516 -0.06233888647690346" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68145000       1.63596000       3.14129000      -3.42889819      -0.77000926      -0.50606210
Cr       4.35590000       4.17237000       3.08655000      -2.59350738      -1.36894413      -0.62102975
Cr       1.43170000       0.76724000       0.73563000      -1.08912305       1.27744510      -0.50805884
Cr       2.78042000       1.78463000       3.35155000       0.47674930      -1.57426637      -0.36017751
O        2.70488000       0.10827000       2.02067000       0.82747389       0.63796740      -0.02713165
O        1.17556000       2.33687000       2.02503000       2.37218484       0.29903910      -0.99518480
O        4.33225000       0.74905000       4.15276000      -0.00468819       0.46031908       0.28747432
O        2.92337000       3.43884000       4.26988000       0.28502520      -0.61935163      -0.97963371
O        0.14461000      -0.11221000       1.89717000       0.36981210       1.36646454       0.77059429
O        4.16484000       2.35656000       2.17240000       0.17833039       1.15364388      -0.05382865
O        5.51234000       3.25869000       4.02937000       1.99001423      -0.53953539       1.31114045
O        1.18095000       0.76344000       4.23225000       1.54724206      -0.05363543       0.43087452
Zn       7.18716000       4.14725000       1.21022000      -0.93061520      -0.26913688       1.25102342
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.28862171 magmom=10.0005372 free_energy=-91.30086864 stress="-0.03468174203057252 -0.00022755464988495234 -0.024145363743158173 -0.00022755464988495234 -0.05794452691092471 -0.00866542648279792 -0.024145363743158173 -0.00866542648279792 -0.05276194477721842" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60543000       1.52209000       3.04658000       0.81992173       0.18664206       2.51798549
Cr       4.26369000       4.05545000       3.10524000       1.75118196       1.62067774       1.40810351
Cr       1.40656000       0.90620000       0.82912000       0.97452260      -0.56816051      -3.03107961
Cr       2.80644000       1.81258000       3.29810000      -0.72422245      -1.84318435       0.92339395
O        2.70277000       0.27164000       2.04886000       0.88324676      -1.75046976       0.29918121
O        1.38817000       2.38734000       1.97045000      -0.41377803       0.21998516       1.19322940
O        4.33389000       0.75964000       4.14828000      -0.19786651       0.47144136      -0.15624801
O        2.89838000       3.46523000       4.30719000       0.20483562      -0.71645755      -0.43925286
O        0.15233000      -0.00300000       2.00940000      -0.71794466      -0.27610983      -1.25614427
O        4.27578000       2.39375000       2.18266000      -1.51997043       0.75587502      -1.65390488
O        5.66807000       3.02670000       4.02371000      -0.02421730       2.00735988       0.08517338
O        1.31019000       0.81335000       4.27662000      -0.41340780      -0.85564636      -0.82672303
Zn       7.17568000       4.14539000       1.19780000      -0.62230146       0.74804714       0.93628571
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.09550157 magmom=9.9997707 free_energy=-91.0975555 stress="-0.025044901922213845 -0.00033432376496203087 -0.0033976260790036365 -0.00033432376496203087 -0.02849572855906699 -0.018646890362863048 -0.0033976260790036365 -0.018646890362863048 -0.027233858510688363" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55306000       1.45459000       3.06374000       2.00643731       2.85748390      -0.33905631
Cr       4.22784000       3.95881000       3.20017000       2.50427297       2.94494589      -1.03269096
Cr       1.42960000       1.01161000       0.74513000       1.95016674      -2.18202647       1.39102010
Cr       2.83120000       1.75184000       3.26929000      -0.65160239      -1.68498817       0.46437881
O        2.77498000       0.12468000       2.11510000      -0.73456318       0.13520535      -0.70988399
O        1.56446000       2.41264000       2.05928000      -1.96818072       0.00170737      -0.54618820
O        4.35080000       0.83579000       4.25527000      -0.72051602       0.66054135      -0.58313650
O        2.93828000       3.46220000       4.31848000      -0.60567653      -0.62843340      -0.47457636
O        0.14925000       0.05074000       1.88911000       0.08719248      -0.22243653       0.08761524
O        4.23176000       2.57663000       1.99374000       0.16814127      -1.84348111       1.28339665
O        5.73150000       3.22025000       3.98833000      -0.60276725      -0.54129568       0.04208195
O        1.35479000       0.69630000       4.17949000      -1.06919740       0.29032721       0.06810157
Zn       7.11820000       4.17565000       1.23956000      -0.36370726       0.21245028       0.34893799
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.80258243 magmom=9.999298 free_energy=-90.80897013 stress="-0.06843581549408165 0.012389391720176574 -0.008248697083971331 0.012389391720176574 -0.035046932898048694 -0.00298925731272286 -0.008248697083971331 -0.00298925731272286 -0.02461499631689046" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55790000       1.57857000       3.07738000       2.67601318      -0.11081456      -1.85583199
Cr       4.26925000       3.95108000       3.24096000      -1.78318192       2.71007349      -2.91079972
Cr       1.53935000       0.98665000       0.68451000      -1.34076889      -1.73790543       2.15645653
Cr       2.91835000       1.63285000       3.22491000      -3.07963893      -0.32658225       0.57159333
O        2.67404000       0.00344000       2.06542000       0.39588270       1.15220128      -0.33057342
O        1.42717000       2.34266000       2.08840000       0.22688474       0.46465107      -0.32600520
O        4.32913000       0.96496000       4.40886000       0.14465732       0.26443145      -1.56483967
O        2.89471000       3.42346000       4.30991000       0.47951153      -0.88923382      -1.61182641
O        0.20825000       0.08449000       1.75450000      -1.34345086      -0.36355220       1.61878313
O        4.20408000       2.46220000       2.02744000      -0.30861189      -0.55502741       1.01737593
O        5.68573000       3.34733000       3.95841000       1.49718275      -1.22315367       1.98081517
O        1.22392000       0.64317000       4.04855000       1.01341000       1.22309660       1.15255775
Zn       7.03467000       4.22399000       1.31337000       1.42211026      -0.60818455       0.10229455
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.85809305 magmom=10.0001733 free_energy=-90.86665265 stress="-0.07292699471027009 -0.015823200632737632 0.015248219055775154 -0.015823200632737632 -0.03510087349291073 0.007889957577640869 0.015248219055775154 0.007889957577640869 -0.05650910687037283" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63831000       1.75001000       3.01785000       1.62631197      -1.38878586       2.13207129
Cr       4.24178000       4.01446000       3.12717000      -0.20646790       1.25083149       0.14305348
Cr       1.54944000       0.84568000       0.70877000      -3.41203569       0.99952561      -1.96193926
Cr       2.95419000       1.51671000       3.22115000      -3.73788692       0.87026839       2.31946437
O        2.61186000       0.10018000       1.98721000       1.79705391      -1.77553517       1.11277621
O        1.31051000       2.29948000       1.99974000       1.68046337       1.37631587      -0.20476338
O        4.36582000       1.06836000       4.35998000       0.72361953      -0.94284431      -0.58932581
O        2.87793000       3.34869000       4.13048000       0.06840530       0.29190011       0.32248495
O        0.11104000       0.13162000       1.92915000      -0.04544330      -0.98518194      -0.04578592
O        4.17860000       2.30106000       2.12459000       0.69615680       1.44499883      -1.79435029
O        5.75833000       3.25463000       4.19968000      -0.93967885       0.73576320      -2.07598153
O        1.22821000       0.76354000       4.08316000       0.38103956      -0.84096095       0.68670842
Zn       7.00615000       4.24273000       1.39758000       1.36846223      -1.03629528      -0.04441253
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.57690214 magmom=9.9995625 free_energy=-91.57750394 stress="-0.04444868351932452 0.018118683891108742 -0.005666066376294486 0.018118683891108742 -0.03988863156553184 -0.015743170529729403 -0.005666066376294486 -0.015743170529729403 0.0008464623764905708" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74370000       1.85397000       3.06203000      -0.12771817      -2.33260347       0.46451600
Cr       4.21278000       4.08782000       3.02676000      -0.79605802      -0.30916550       1.29532836
Cr       1.38102000       0.75859000       0.65401000       0.73111001       0.72464710       0.41450243
Cr       2.85822000       1.49090000       3.32705000       0.70652990       2.14786031      -1.00360001
O        2.72094000       0.04195000       2.03406000      -1.23326160       0.26587747      -0.09745139
O        1.47512000       2.34096000       1.89098000      -0.55290267      -1.07588699       1.26967828
O        4.49428000       0.91253000       4.17153000      -0.60056978       0.12482034      -0.65285795
O        2.89274000       3.36986000       4.08312000       0.13782485      -0.58701898       0.41490121
O        0.07753000       0.06767000       2.09650000       0.21922407       0.80294666      -2.28850563
O        4.25002000       2.46251000       1.98439000       0.20162628      -0.02148067       1.38279318
O        5.61639000       3.29040000       4.09136000       0.21172579       1.03855750       0.32906914
O        1.31300000       0.72246000       4.23048000      -0.33967284      -0.15948018      -0.38914317
Zn       7.05832000       4.20599000       1.45829000       1.44214217      -0.61907358      -1.13923046
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.34989783 magmom=10.0003279 free_energy=-91.35038367 stress="-0.06400010918821167 0.0028025023282127275 0.006508844421155594 0.0028025023282127275 -0.044385617944226095 0.0033694712242801446 0.006508844421155594 0.0033694712242801446 -0.006816902792244265" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80468000       1.85187000       3.11240000      -0.83962817      -1.88917140      -0.34658195
Cr       4.19968000       4.10534000       3.00635000      -0.15499553       0.71938590       1.11322675
Cr       1.27757000       0.74119000       0.58940000       2.64242256       0.78451663      -0.24389756
Cr       2.80160000       1.58407000       3.36701000       1.52669357      -0.52414874      -0.96400534
O        2.64390000       0.08200000       2.00197000       0.68024868       0.00304296      -0.38057238
O        1.54796000       2.21904000       1.98085000      -0.53452165       1.58220060      -0.39860213
O        4.45097000       0.72718000       4.03070000      -0.87772284       1.19284851       0.61993253
O        2.83007000       3.33147000       4.23181000       0.04049244      -0.28115488      -0.48877986
O        0.14918000       0.14711000       1.90267000      -1.52428418      -0.68095993       0.54945681
O        4.34980000       2.56203000       2.09668000      -0.98691917      -1.22777594       0.06129427
O        5.54200000       3.42989000       4.05996000       0.91945525      -0.55880524       1.76645832
O        1.29777000       0.66055000       4.26148000      -0.29633839       0.74796692      -0.61022182
Zn       7.15448000       4.14549000       1.45805000      -0.59490258       0.13205461      -0.67770765
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.28962044 magmom=9.9998804 free_energy=-91.29301649 stress="-0.04896428300821702 -0.001796894576181298 -0.0038356502961149693 -0.001796894576181298 -0.058443325026953236 0.014980195147283977 -0.0038356502961149693 0.014980195147283977 -0.029559876423831538" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79737000       1.76833000       3.17140000      -3.23415736       0.96984127      -0.86501723
Cr       4.19552000       4.13595000       3.06573000       0.93484238       0.19962109      -0.43989175
Cr       1.33815000       0.76734000       0.51803000       0.07607176       0.41528986       2.39335138
Cr       2.80046000       1.67440000       3.32369000       1.65899784      -1.52428393      -1.36557036
O        2.64061000       0.10997000       1.92335000       0.17320573       0.04055418       0.53536587
O        1.43996000       2.31766000       2.04666000       0.17661928      -0.41561020      -0.46646380
O        4.32951000       0.77222000       4.00051000       0.86814610      -0.01438887       0.90295054
O        2.79009000       3.25985000       4.29308000       0.60180603       0.48433581      -0.85146883
O        0.05013000       0.18316000       1.77392000       1.02839229       0.00619125       1.83969317
O        4.32340000       2.44139000       2.27863000      -1.39309323       0.37859335      -1.25727365
O        5.63228000       3.33616000       4.19815000      -0.28881631      -0.92581300      -1.27115663
O        1.22535000       0.75494000       4.17551000       0.97480166      -0.29222519       0.87325253
Zn       7.20938000       4.09101000       1.42485000      -1.57681618       0.67789438      -0.02777124
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.41568386 magmom=9.9995523 free_energy=-91.41681345 stress="-0.0628685104265878 -0.022508071558298953 0.023936750513093 -0.022508071558298953 -0.08975597837533994 0.007251770915367986 0.023936750513093 0.007251770915367986 -0.053621127355549046" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63882000       1.68386000       3.19096000      -0.03793126      -0.89289719      -2.25292979
Cr       4.25666000       4.15874000       3.14313000       0.40320458      -0.40753888      -1.03446393
Cr       1.46227000       0.80877000       0.53643000      -1.30494842      -0.45543135       3.79647869
Cr       2.81453000       1.70877000       3.18468000      -2.40026423      -1.84555936       1.68849252
O        2.63685000       0.09077000       1.95368000       1.49415629       0.31853463       0.04128858
O        1.29118000       2.35175000       1.99357000       1.01678002      -1.21621571       0.17596117
O        4.38769000       0.82989000       4.22345000      -0.97483923      -0.02856801      -0.57896893
O        2.84011000       3.36130000       4.23482000       0.20364139       0.20018042      -0.19726793
O        0.18473000       0.18221000       1.98303000      -1.30924432      -1.21281102      -0.95908360
O        4.11497000       2.44415000       2.26367000       2.30371366       1.10675431      -2.40018283
O        5.64064000       3.13781000       4.09098000       0.21669900       2.77285288       1.58733313
O        1.28160000       0.79606000       4.24799000       0.27178105      -0.15436196       0.03104053
Zn       7.19005000       4.07525000       1.36992000       0.11725147       1.81506123       0.10230238
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.91117238 magmom=10.0004016 free_energy=-90.91195277 stress="-0.035763044009086566 0.010215193897803756 -0.016611959408514173 0.010215193897803756 -0.034289969131223515 -0.015054535178497596 -0.016611959408514173 -0.015054535178497596 -0.030538216302001358" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.43773000       1.57926000       3.11351000       2.45382348       0.78491572      -0.04247323
Cr       4.34471000       4.15204000       3.19543000      -1.21481942      -0.66626026      -0.90674438
Cr       1.53855000       0.83943000       0.73012000      -1.23657513      -0.92016102      -0.55257523
Cr       2.74201000       1.67039000       3.10122000       1.06143818       1.66859728       2.34088563
O        2.82404000       0.06935000       2.02150000      -0.40282336      -0.04690128       0.11788665
O        1.31481000       2.19080000       1.98969000      -0.32467282       2.59682631       0.72145787
O        4.34953000       0.85846000       4.38098000      -0.55433833       0.40637452      -1.76845132
O        2.93424000       3.49242000       4.10589000      -0.21300241      -1.03997109      -0.11756336
O        0.23977000       0.01685000       2.05873000      -1.41443836       0.64257981      -1.37910309
O        4.17186000       2.62766000       1.95503000       0.32595070      -1.55199491       2.20345906
O        5.62344000       3.31366000       4.06940000       1.34590852      -1.41693214       0.17925827
O        1.39713000       0.76118000       4.34946000      -0.67269658       0.17629845      -1.25668410
Zn       7.16023000       4.13651000       1.31707000       0.84624553      -0.63337141       0.46064724
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.1573873 magmom=9.9995847 free_energy=-91.15741819 stress="-0.034110050040994835 0.0016838704328695697 -0.018395328615695154 0.0016838704328695697 -0.03754497266971979 -0.008370936902888555 -0.018395328615695154 -0.008370936902888555 -0.04045029396174797" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.35425000       1.55157000       3.04313000       5.45691926      -0.31521896       0.80986267
Cr       4.38369000       4.12861000       3.19562000      -1.46799697      -0.48853397      -0.07660174
Cr       1.52827000       0.83371000       0.84432000      -0.91653380       0.61017112      -2.84925474
Cr       2.77871000       1.67326000       3.15519000      -0.46545127       1.80446599       2.28820069
O        2.86290000       0.09116000       2.04662000      -1.17755599       0.01665010       0.01356517
O        1.34135000       2.38060000       2.06960000      -0.17428532      -1.07440787      -0.32895775
O        4.28603000       0.89869000       4.28211000      -0.02604392      -0.03534362       0.09485946
O        2.93232000       3.46839000       4.09580000       0.39281528      -0.13334663       0.30667259
O        0.13160000       0.03237000       1.90412000       0.57583629       0.59982287       0.81238068
O        4.27100000       2.55028000       2.06758000      -1.48217718      -0.10973018      -0.65557320
O        5.73759000       3.27362000       4.03851000      -0.56442243      -0.48933233       0.08360212
O        1.30599000       0.74065000       4.21051000      -0.28696004       0.40194138      -0.14988690
Zn       7.17120000       4.15362000       1.29197000       0.13585611      -0.78713791      -0.34886906
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.37345431 magmom=9.9988508 free_energy=-91.37982245 stress="-0.06165814450636129 -0.004228148933179091 0.001684637339578885 -0.004228148933179091 -0.0650110958103927 -0.010673567806438935 0.001684637339578885 -0.010673567806438935 -0.056096663952768626" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.49057000       1.54880000       3.03532000       0.85505836       1.02725060       0.68733107
Cr       4.37314000       4.08713000       3.18747000      -1.43683297      -0.03172161      -0.59301337
Cr       1.47110000       0.87323000       0.79197000       0.28581622       1.28040735      -2.50035219
Cr       2.84486000       1.73530000       3.31096000      -3.26922998      -0.22764332       0.12913001
O        2.68585000       0.13627000       2.02131000       1.62351490      -0.55378488       0.46319999
O        1.34664000       2.38126000       2.07000000       0.31144174      -0.18081021      -0.56524108
O        4.27971000       0.83988000       4.21509000       0.49785014      -0.08241220      -0.27290491
O        2.94497000       3.42852000       4.27450000       0.40853202      -0.31599964      -0.62817756
O        0.14174000       0.22001000       1.87160000      -1.45287362      -2.79399297      -0.07910362
O        4.08486000       2.49254000       2.12814000       0.77018326       0.13577532      -0.41041843
O        5.74646000       3.12225000       3.96967000      -0.01389731       1.32284026       1.12208405
O        1.11700000       0.73848000       4.03835000       1.64744367       0.22078818       2.31421829
Zn       7.19167000       4.12680000       1.25330000      -0.22700644       0.19930313       0.33324775
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.89262039 magmom=10.0015193 free_energy=-90.89267349 stress="-0.05320082813806092 -0.01803498703880226 0.0046815915877331474 -0.01803498703880226 -0.048485845924534414 -0.004824960419245184 0.0046815915877331474 -0.004824960419245184 -0.026516154953495127" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66622000       1.62637000       3.05213000      -0.82848833      -0.64089117      -2.01243274
Cr       4.30965000       4.01038000       3.14162000       0.05398350       2.72654310      -1.83351929
Cr       1.40219000       0.94330000       0.60826000       0.26349100      -2.94894828       3.57133951
Cr       2.83612000       1.78543000       3.46478000      -1.63759241      -3.00343176      -1.91532658
O        2.68034000       0.12174000       2.03911000       0.42749490      -0.24763846       0.50409527
O        1.41430000       2.26052000       1.98110000      -0.19552566       1.14526766       0.54246496
O        4.35272000       0.71611000       4.22910000      -1.25573261       1.77714949      -1.10894768
O        2.99188000       3.40246000       4.46091000       0.11934416      -0.18734022      -0.91370405
O        0.03212000       0.06603000       1.85677000       1.64789605       0.65559405       0.81032402
O        3.92368000       2.56873000       2.07185000       1.47305363      -0.07297493       1.40152386
O        5.64692000       3.21209000       4.05401000       0.39564435       0.92380367      -0.08295411
O        1.19399000       0.72410000       4.18033000       0.89605885      -0.11929598      -0.36945070
Zn       7.19145000       4.10088000       1.23055000      -1.35962742      -0.00783717       1.40658752
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.13191326 magmom=9.9999875 free_energy=-91.13398476 stress="-0.045259482817688615 -0.003968242850045712 0.026611372545625407 -0.003968242850045712 -0.04750027581353657 0.006746339485719701 0.026611372545625407 0.006746339485719701 -0.009118110294672452" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75027000       1.72381000       3.01027000      -1.80298184      -0.82135826       1.56766190
Cr       4.21930000       4.03327000       3.02232000       1.53366406       1.60459844       1.29061944
Cr       1.35821000       0.86529000       0.58146000       0.73335080       0.05046936       2.26952542
Cr       2.79620000       1.71768000       3.48957000       0.10564609      -1.18829842      -2.06045120
O        2.70865000       0.06646000       2.15516000      -0.07584785       0.63533880      -1.30520584
O        1.42672000       2.30262000       2.00162000       0.98123682       0.43021210      -0.52226165
O        4.31619000       0.87671000       4.10706000       1.60552807      -0.52464766       1.24777399
O        3.00848000       3.35511000       4.43378000      -0.40881837      -0.00617155      -1.13355255
O        0.18624000       0.03319000       1.98805000      -1.41387040       0.38536205      -1.45633934
O        4.12834000       2.48835000       2.16301000       0.49459158      -0.52077711      -0.29366356
O        5.62466000       3.35310000       4.04155000       0.69849713      -0.51768826       0.57488939
O        1.40008000       0.74430000       4.29720000      -2.16815610      -0.50869281      -0.39683361
Zn       7.12532000       4.08489000       1.28340000      -0.28284000       0.98165332       0.21783761
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.45118348 magmom=10.000357 free_energy=-91.4530883 stress="-0.06031316162992659 -0.0009871541186328612 0.003686919889675125 -0.0009871541186328612 -0.04753141651884476 0.018974729686680996 0.003686919889675125 0.018974729686680996 -0.022319029741018678" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76685000       1.80267000       3.06313000       1.16269544      -1.29461916       1.43100520
Cr       4.20012000       4.10680000       2.99274000       0.44589853      -0.86099432       2.23556966
Cr       1.39248000       0.76849000       0.66653000       1.15004345       1.18390873      -0.87295891
Cr       2.77218000       1.58397000       3.37912000       1.94527803       0.35378638      -0.14208518
O        2.70488000       0.09911000       2.06533000       0.15131609       0.11333639      -0.69149198
O        1.51153000       2.34935000       1.99565000      -0.06282665      -0.60888648       0.37061205
O        4.50710000       0.96248000       4.20014000      -1.00271841      -0.72135499       0.68880067
O        2.91810000       3.34755000       4.19927000      -0.30085777       0.11210048       0.09504926
O        0.18199000       0.16962000       1.94177000      -2.04678062      -1.29656277      -0.44082395
O        4.40479000       2.31045000       2.16987000      -2.82805314       1.24284070      -1.79872866
O        5.70002000       3.34536000       4.01507000       0.16939416       0.93747059       1.35800215
O        1.25410000       0.74775000       4.29874000       0.30018557      -0.10412773      -1.33309989
Zn       7.02548000       4.11964000       1.35887000       0.91642533       0.94310219      -0.89985044
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.09773015 magmom=10.0000474 free_energy=-91.10092141 stress="-0.05924738918771771 0.01392733933344885 0.0010948981324693664 0.01392733933344885 -0.029509461364123787 -0.00046251065605363255 0.0010948981324693664 -0.00046251065605363255 -0.015196090527050088" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78627000       1.81129000       3.19919000      -1.75216172      -0.20162050      -1.45968301
Cr       4.22612000       4.09628000       3.06404000      -0.86227887      -0.79055786      -1.16282661
Cr       1.46171000       0.75309000       0.68965000      -2.33888622       0.45119239      -1.83712324
Cr       2.83773000       1.50892000       3.24750000       2.04271523       2.20427368       0.75668772
O        2.68726000       0.12608000       1.89742000       0.10453920      -1.21124697       1.72078601
O        1.56897000       2.26287000       2.01276000      -1.15713351       0.64797631      -0.23856319
O        4.55442000       0.89786000       4.35263000      -1.80069550       0.93709215      -1.34217886
O        2.81098000       3.38179000       4.04603000       0.23491211      -0.16595022       1.50385088
O       -0.01356000       0.14784000       1.82744000       1.79167835       0.08342703       1.16239983
O        4.25049000       2.47305000       2.06333000       0.50792674      -0.88790092       1.29255710
O        5.72510000       3.41077000       4.11416000      -0.21178529      -0.04863995      -0.47376787
O        1.19128000       0.69686000       4.13393000       1.55638561       0.25176073       0.58516017
Zn       6.98191000       4.17706000       1.38746000       1.88478386      -1.26980589      -0.50729894
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.45435212 magmom=9.9998318 free_energy=-91.45966036 stress="-0.05549014189559694 -0.012440752668109338 0.011752103242274449 -0.012440752668109338 -0.0674176567787301 -0.005674099810207393 0.011752103242274449 -0.005674099810207393 -0.045947985930066576" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70566000       1.79669000       3.24863000       1.45991217      -1.29850568      -1.79928086
Cr       4.22298000       4.04338000       3.09778000      -1.06495851       2.50070771       0.58045650
Cr       1.39740000       0.78328000       0.62795000      -0.07803957       0.78566459       1.50536846
Cr       2.97457000       1.56998000       3.15646000      -4.18302753      -0.09547341       1.11470543
O        2.63965000      -0.01563000       2.00833000       0.99093390       0.76235539      -1.00634031
O        1.41747000       2.24945000       2.00326000       0.35971999       0.99540563      -0.19353552
O        4.34290000       0.94514000       4.24518000       0.97220433      -0.50495100      -0.12201208
O        2.82482000       3.40647000       4.13475000       0.15806338      -1.31310826      -0.70754972
O        0.16497000       0.10222000       1.94262000      -1.29057778      -0.36738374       0.10269165
O        4.16281000       2.54191000       2.16574000       1.46930720      -1.61190905      -1.93318567
O        5.62194000       3.44992000       4.10123000       0.86640005      -0.19542932       0.80743294
O        1.38015000       0.67891000       4.07839000      -0.94924794       0.87746926       1.58621037
Zn       7.04472000       4.16765000       1.38605000       1.28931032      -0.53484211       0.06503881
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.19471055 magmom=9.9997615 free_energy=-91.20163258 stress="-0.03501672933036972 0.008275850051649937 -0.025913675615406907 0.008275850051649937 -0.02545954258128693 0.022998129295883435 -0.025913675615406907 0.022998129295883435 -0.004927533355253913" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64029000       1.73423000       3.18198000       2.46461443      -0.84969946       0.03359580
Cr       4.18395000       4.06451000       3.15381000       2.19394924       1.44762807       0.22658231
Cr       1.28593000       0.85582000       0.61387000       2.49294271      -1.02117997       2.81648089
Cr       2.94755000       1.67526000       3.11578000      -3.21433104      -1.68742148       0.13444560
O        2.70771000       0.00309000       2.01405000      -0.18561299       0.87137464      -0.01293827
O        1.29776000       2.33412000       1.96245000       1.27813884      -0.80342569       0.55611452
O        4.32651000       0.83079000       4.21998000      -0.56635103       1.06366978      -1.72464979
O        2.87676000       3.36544000       4.26780000       0.15849748      -0.35732933      -1.34584935
O        0.21251000       0.05523000       2.04902000      -1.69502801       0.14460706      -1.10499280
O        4.38225000       2.37932000       1.97488000      -1.68677068       1.00471710       1.36619733
O        5.60745000       3.30962000       4.15215000       0.07849443       0.15377743      -0.68395379
O        1.35935000       0.81977000       4.25527000      -0.98975950      -0.78510389      -0.54773187
Zn       7.18511000       4.12298000       1.38516000      -0.32878389       0.81838574       0.28669942
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.91979612 magmom=10.0000035 free_energy=-90.92338575 stress="-0.0511099192791317 -0.012052016106912351 -0.037477931852493054 -0.012052016106912351 -0.05310267795414332 -0.011507811036959054 -0.037477931852493054 -0.011507811036959054 -0.014629996135067809" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62814000       1.65450000       3.08924000      -0.33235543      -0.24451463       0.09241366
Cr       4.23836000       4.09952000       3.21074000       0.93510442       1.02843187      -1.27795973
Cr       1.28952000       0.86876000       0.70534000       1.56447333      -1.43112908      -1.05464886
Cr       2.81570000       1.74483000       3.11237000       1.57000110      -1.17854353       2.30689175
O        2.74310000       0.24569000       1.99705000      -0.57377485      -2.03055038      -0.44062882
O        1.41161000       2.26976000       2.01314000      -1.21644346       1.57965045      -0.58832989
O        4.29522000       0.74544000       4.11619000      -0.27626081       0.80151435      -0.16405090
O        2.88865000       3.36293000       4.28407000      -0.42826875       0.20294457      -0.37234992
O        0.07344000       0.08537000       1.99732000       1.53338262      -0.02008210       0.22802535
O        4.42667000       2.39156000       1.91570000      -1.71817948       1.03142131       1.73991900
O        5.60227000       3.13331000       4.10328000       0.37945190       1.30428354       0.93043887
O        1.12874000       0.81904000       4.26800000       1.01034165      -0.72656509      -0.60961578
Zn       7.30258000       4.10377000       1.39275000      -2.44747224      -0.31686128      -0.79010474
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.24221996 magmom=9.9999661 free_energy=-91.2478996 stress="-0.08289829892392349 -0.02303769882222463 0.006970201290556742 -0.02303769882222463 -0.08678826575347816 -0.00012995875566829392 0.006970201290556742 -0.00012995875566829392 -0.074176597553058" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55282000       1.58916000       3.03155000       0.65620778       1.70322734       0.11514528
Cr       4.35772000       4.11549000       3.21027000      -0.57288336       0.78809083      -0.57273030
Cr       1.40545000       0.80762000       0.73593000      -0.34182251       1.44949148      -1.73654481
Cr       2.80003000       1.77125000       3.21196000      -1.40430148      -0.87237093       1.28674081
O        2.64828000       0.16973000       1.97618000       2.05881099      -0.70893285       0.75116206
O        1.36394000       2.38483000       1.98967000      -0.62234773      -1.37637218       0.49236907
O        4.24342000       0.79554000       4.00457000      -0.38616734      -0.35748999       1.23707880
O        2.86001000       3.46420000       4.21111000      -0.01637070      -1.64759247      -0.56459764
O        0.22540000       0.09028000       1.95642000      -1.97283049      -1.23866965      -0.27647723
O        4.06834000       2.65105000       2.17867000       0.69646231      -0.78656062      -1.68950633
O        5.58021000       3.20310000       4.10460000       1.19637084       0.11225100       0.66081824
O        1.08616000       0.64264000       4.13269000       1.49727904       1.58113040       0.57586936
Zn       7.30871000       4.08542000       1.36995000      -0.78840736       1.35379765      -0.27932730
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.13115172 magmom=10.0005312 free_energy=-91.13774143 stress="-0.03245412522249682 -0.036697541423767605 0.04382271702662958 -0.036697541423767605 -0.03340226072159148 -0.0023457748735113736 0.04382271702662958 -0.0023457748735113736 -0.04105976187391387" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.47175000       1.62770000       2.99688000       1.25296317      -0.33731364       0.19970044
Cr       4.45359000       4.13154000       3.18254000      -2.84554776      -0.11469273      -0.73015731
Cr       1.51619000       0.79789000       0.66593000      -1.96710183       0.58715823       1.37181582
Cr       2.75585000       1.74082000       3.35819000      -0.91285351      -0.28377697      -0.19436117
O        2.76802000      -0.03253000       2.00419000       0.45805233       1.57967584      -0.40954181
O        1.17015000       2.29294000       1.98930000       1.88498563       0.25871853      -0.36510795
O        4.26587000       0.77912000       4.17189000      -0.25987418       0.65102484      -0.15256625
O        2.82214000       3.45830000       4.13554000       0.73439855      -0.50175867       0.28751953
O        0.18765000       0.02335000       1.89009000       0.18857304       0.86707822       0.45165129
O        3.86761000       2.68388000       2.17576000       2.25894888      -1.21177530      -0.57420076
O        5.68911000       3.28740000       4.13157000       0.20091008      -0.62112182      -0.68765478
O        1.24243000       0.74904000       4.14094000      -0.43937810      -0.16749737       0.08720640
Zn       7.25936000       4.11306000       1.33807000      -0.55407630      -0.70571915       0.71569655
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.08115208 magmom=9.9996399 free_energy=-91.08123661 stress="-0.04077000349523513 -0.018492320974703866 0.011209086018888937 -0.018492320974703866 -0.03967741867825912 0.006941336651415455 0.011209086018888937 0.006941336651415455 0.008269970325359026" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.40782000       1.69260000       2.97886000       3.48523326      -1.65778637       0.73205969
Cr       4.43011000       4.13574000       3.12004000      -2.72532124       0.68542891      -0.87981949
Cr       1.51282000       0.82564000       0.63446000      -1.25556939      -0.28526932       1.32111838
Cr       2.70499000       1.67146000       3.43654000       1.06739910       0.72321071      -1.73523204
O        2.84722000       0.06126000       1.99257000      -0.82154937       0.92799200       0.21015613
O        1.30864000       2.16209000       1.99073000       1.26766596       2.16112802       0.48626504
O        4.36948000       0.83508000       4.36693000      -0.93439802       0.70722801      -1.48278929
O        2.90586000       3.42639000       4.19467000       0.63092545      -0.06005599       0.03329004
O        0.16727000       0.14863000       1.92314000      -0.26818520      -1.37517124       0.16391622
O        4.12948000       2.44805000       2.05863000      -1.00467526       0.63377550       0.42823189
O        5.76888000       3.22477000       3.98759000       0.49280765      -0.33514165       1.39358670
O        1.25243000       0.84095000       4.25065000      -0.53786486      -1.36130048      -0.36162418
Zn       7.19183000       4.11426000       1.33407000       0.60353193      -0.76403811      -0.30915910
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.08573622 magmom=9.9993043 free_energy=-91.09097491 stress="-0.051070182754972326 -0.0049948772601638 -0.001958348891917622 -0.0049948772601638 -0.04050095134180602 0.023219611887373762 -0.001958348891917622 0.023219611887373762 0.0009988400961692524" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.48523000       1.67040000       3.03431000       2.78504652       0.70871155       0.02655461
Cr       4.29157000       4.15630000       3.02807000       0.41990315      -1.45041602       0.95754662
Cr       1.44107000       0.85585000       0.67204000       0.25702789      -0.06075796       0.76253558
Cr       2.75227000       1.60741000       3.40556000       0.75677187       1.84256842      -0.05106811
O        2.72492000       0.26225000       2.03333000       0.84948542      -2.16652956      -0.39440084
O        1.63717000       2.37339000       2.06475000      -2.28976311      -0.73413331      -0.53367680
O        4.38434000       1.01918000       4.29933000      -0.83455146      -1.40583264       0.28398118
O        3.08113000       3.35286000       4.26338000      -1.10156472       0.41053717       0.19069864
O        0.15487000       0.10681000       1.99936000      -0.82291175       0.21098111      -1.01743021
O        4.23949000       2.41969000       1.97821000      -0.33420024       0.35337306       1.08048702
O        5.78081000       3.19327000       3.98989000      -0.13167410       0.80214952       0.53749289
O        1.22982000       0.68876000       4.27560000       0.63832726       0.56039469      -1.37578942
Zn       7.14164000       4.07666000       1.32387000      -0.19189673       0.92895397      -0.46693115
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.94243301 magmom=10.0004232 free_energy=-91.94613135 stress="-0.02500799279544699 0.004757260005575536 -0.008301346129591458 0.004757260005575536 -0.03862706806887392 -0.007321682364920951 -0.008301346129591458 -0.007321682364920951 -0.020560515078263713" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69606000       1.68668000       3.12202000      -0.48780188       0.71041141       0.09138874
Cr       4.18572000       4.08341000       2.98962000       1.15756859       0.23716938       1.43566020
Cr       1.39961000       0.88526000       0.74519000       0.84261759      -0.46757538      -0.75894200
Cr       2.85658000       1.62617000       3.32904000      -0.18011718       0.49643082       0.05653329
O        2.69980000       0.10379000       2.01044000       0.14116072       0.05097349       0.44165193
O        1.51907000       2.37347000       2.09037000      -0.83930956      -0.76849678      -0.14840603
O        4.37149000       0.92185000       4.27741000       0.55950472      -0.24962461      -0.57129321
O        3.07826000       3.38682000       4.35472000      -0.75109942      -0.24413733      -0.76963005
O        0.07304000       0.07893000       1.92330000      -0.19587210       0.28262558      -0.17661289
O        4.22329000       2.57938000       2.07791000       0.12299755      -1.93015407      -0.09061031
O        5.68467000       3.33877000       4.06160000       0.05355242      -0.27146381      -0.48150352
O        1.30148000       0.62981000       4.10185000      -0.27210168       1.38271943       1.12332174
Zn       7.07705000       4.08420000       1.28891000      -0.15109977       0.77112187      -0.15155789
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.1521405 magmom=9.9997113 free_energy=-91.15629945 stress="-0.0653233131424308 -0.0037907566002101534 0.017248633316220216 -0.0037907566002101534 -0.04203168833307195 0.022080751485647945 0.017248633316220216 0.022080751485647945 -0.05602053628468476" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81211000       1.76483000       3.21093000      -3.09466153      -1.42255706      -0.08249936
Cr       4.14827000       4.01037000       3.04861000       0.07867014       3.53141859      -0.05141092
Cr       1.40709000       0.86560000       0.75449000       0.61802274      -1.62420326      -1.01636628
Cr       2.96257000       1.67964000       3.25574000      -2.13885212      -2.79877381       1.24067461
O        2.67925000      -0.00277000       2.04026000       0.03365254       1.06461339      -0.20503607
O        1.34049000       2.24969000       2.02520000       2.45051257       2.25728528      -0.55297523
O        4.44384000       0.75690000       4.25140000      -0.31624572       1.70510031      -1.12840372
O        2.89590000       3.42792000       4.30276000      -0.15819257      -1.08416098      -0.65039354
O        0.04844000       0.12457000       1.85264000       0.08064895      -0.76663569       0.86345060
O        4.27470000       2.36432000       2.16837000       0.41885683       0.22665742      -1.04041759
O        5.59520000       3.39393000       4.02883000       1.23580001      -0.64479951       0.57517379
O        1.32119000       0.78620000       4.12291000       0.13496794      -0.70452205       1.37236198
Zn       7.01048000       4.12961000       1.24795000       0.65682021       0.26057739       0.67584173
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.12277333 magmom=9.9995917 free_energy=-91.12586704 stress="-0.03322933200299511 0.0080601432153915 -0.001486784527420312 0.0080601432153915 -0.02972373214772103 0.01847264445490528 -0.001486784527420312 0.01847264445490528 -0.022287257538541657" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76474000       1.77118000       3.27071000       1.17925771      -0.97015376      -2.96034147
Cr       4.11248000       4.05193000       3.12119000       1.43442738       1.12991326      -0.88450675
Cr       1.42794000       0.77345000       0.69672000      -0.10641007       1.28269572       1.05165061
Cr       2.96767000       1.65900000       3.24147000      -2.04790452      -1.57139640      -0.73620527
O        2.61901000       0.11125000       2.07817000       0.96567419      -1.12159291      -0.46826586
O        1.53805000       2.40777000       1.91287000      -0.80964210      -1.28087730       1.09999236
O        4.47397000       0.85728000       4.11779000      -0.64483084      -0.30946776       0.82133519
O        2.74898000       3.33694000       4.14115000       0.78322371       0.12946683       0.20569711
O        0.15454000       0.04583000       1.95098000      -0.72173263       0.09067089      -0.13448175
O        4.38478000       2.18258000       2.03200000      -0.47986403       2.02668243       1.18331576
O        5.63322000       3.35260000       4.04524000       0.26719217       0.97565291       0.43546477
O        1.35621000       0.80269000       4.30805000      -0.39187378      -0.89401861      -0.96987114
Zn       6.98018000       4.18214000       1.25041000       0.57248280       0.51242470       1.35621646
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.51420227 magmom=10.0003416 free_energy=-91.51678109 stress="-0.04192394378246567 0.022889530769515522 -0.012871016286396184 0.022889530769515522 -0.038257330536625944 -0.017628362387348603 -0.012871016286396184 -0.017628362387348603 -0.025920667129235395" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76198000       1.72772000       3.18114000       0.49623046      -0.39648168      -0.23707843
Cr       4.14097000       4.07881000       3.14685000       1.78660835      -1.06501889       0.12304175
Cr       1.43645000       0.72409000       0.64448000      -0.96590994       1.74675238       1.57547338
Cr       2.87756000       1.63906000       3.17047000       1.03089055      -0.89452562       1.17202522
O        2.67840000       0.08831000       2.01733000      -0.47273739      -0.42745394       0.43283884
O        1.60790000       2.30630000       1.97863000      -2.07972506       0.55495382      -0.55873957
O        4.46341000       0.85637000       4.22077000      -0.54663065       0.32102642      -0.51405894
O        2.74652000       3.32884000       4.17577000       1.25799057      -0.34411318      -0.75372051
O        0.21750000       0.02106000       1.98925000      -1.74273000       0.60681098      -0.76761100
O        4.40051000       2.45603000       2.10596000      -1.38011592      -0.18687671       0.32378925
O        5.67588000       3.39811000       4.05873000      -0.21483231      -0.10339832       0.33555103
O        1.27742000       0.59589000       4.31258000       0.80471870       1.30154373      -0.90895596
Zn       6.98576000       4.26170000       1.33248000       2.02624263      -1.11321899      -0.22255506
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.07750492 magmom=9.9998171 free_energy=-91.07750605 stress="-0.0881014482282976 -0.027495304317949516 0.02290774384891087 -0.027495304317949516 -0.0733684205311305 -0.04308109653699423 0.02290774384891087 -0.04308109653699423 -0.055173326537408425" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77338000       1.66641000       3.03450000      -3.50744418       0.38409322       2.52926168
Cr       4.27806000       4.06535000       3.18586000       0.72660214       0.04899903       0.59598572
Cr       1.38547000       0.74508000       0.61695000      -0.85350224       0.36597353      -0.04886276
Cr       2.80857000       1.62312000       3.13585000       0.85666661       0.24275575       2.08768829
O        2.63524000       0.02617000       2.01479000       0.36225488       0.70172798      -0.31295354
O        1.35311000       2.19812000       1.97208000       2.72587933       2.23820895      -1.43584759
O        4.38536000       0.83598000       4.35466000      -0.15194675       0.32217818      -1.75451207
O        2.92320000       3.29847000       4.29337000      -0.43944854      -0.12062198      -0.40345825
O        0.03795000       0.14966000       1.87004000       1.49622336      -0.96535364       0.63285160
O        4.21439000       2.63828000       2.22093000      -0.58716064      -2.89022642      -2.01953264
O        5.67861000       3.31988000       4.11853000      -0.15431647       0.19021708       0.36171643
O        1.27048000       0.62318000       4.13032000       0.27606089       1.33389742       0.95416378
Zn       7.10236000       4.30763000       1.43917000      -0.74986838      -1.85184911      -1.18650065
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.12346198 magmom=10.0002606 free_energy=-91.13296848 stress="-0.07296768366375604 -0.012298395285634168 0.017977449555853613 -0.012298395285634168 -0.03698376979213003 0.004278271409663551 0.017977449555853613 0.004278271409663551 -0.022430262658592402" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63586000       1.65777000       3.01447000       0.04402602       0.85253477       0.08252198
Cr       4.40954000       4.05787000       3.25095000      -1.77724513       0.04424994      -1.09961384
Cr       1.30156000       0.79923000       0.59436000       1.63273837       1.10970557       0.31110061
Cr       2.80096000       1.61839000       3.21944000      -0.53087367       1.24094028      -0.42851715
O        2.58176000       0.09261000       1.99760000       1.09150657      -0.52706345      -0.20423293
O        1.35605000       2.40309000       1.83667000      -0.12613764      -1.09116366       1.28945443
O        4.31911000       0.86183000       4.13789000       0.01908536      -0.67839890      -0.46007317
O        3.02605000       3.29011000       4.27717000      -0.50178083       0.65616072      -1.00662131
O        0.13603000       0.18514000       1.89230000      -0.31855160      -1.73411021       0.60514842
O        4.09897000       2.27793000       2.04322000       1.33799907       1.77416924       0.70498352
O        5.66474000       3.17685000       4.15065000       0.72175416       0.94770957      -0.03347776
O        1.27374000       0.90090000       4.12716000      -0.44924840      -2.16742992       0.75726184
Zn       7.19018000       4.25700000       1.48013000      -1.14327229      -0.42730395      -0.51793463
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.59239119 magmom=9.9997588 free_energy=-91.59338753 stress="-0.06055168860319449 -0.006031467283035765 -0.007639044947422067 -0.006031467283035765 -0.02637611124852085 0.015373656967794896 -0.007639044947422067 0.015373656967794896 -0.004502269067188226" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.53799000       1.70754000       3.00910000       3.00685039      -2.27118044       0.30474645
Cr       4.42376000       4.05301000       3.23657000      -1.84858962       1.90766074      -1.66695548
Cr       1.32052000       0.87792000       0.58680000       1.43548592      -0.46197838       1.94694767
Cr       2.78011000       1.65670000       3.26082000      -0.97241460       0.22487721      -0.85827113
O        2.70329000       0.10437000       1.94148000      -0.16503764      -0.21485526       0.67488483
O        1.36970000       2.33439000       1.93462000      -0.31044615       0.02321881       0.47413320
O        4.29477000       0.70051000       3.99885000      -0.69155646       0.65644655       0.26529165
O        2.95244000       3.46126000       4.16640000      -0.00708128      -1.65628749      -0.69913459
O        0.26373000       0.04638000       1.99552000      -1.12262645       0.12763801      -0.28607154
O        4.21911000       2.32031000       2.02942000      -0.87043469       1.44732936       0.20788091
O        5.72474000       3.18292000       4.12945000       0.67450188       0.09416840       0.57725339
O        1.20699000       0.75588000       4.22156000       0.86880689       0.06738819      -0.80288419
Zn       7.19009000       4.19735000       1.48005000       0.00254181       0.05557430      -0.13782116
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.27679147 magmom=10.0001635 free_energy=-91.2842226 stress="-0.03444987933505115 -0.009343141102961226 0.0050465289875237206 -0.009343141102961226 -0.04338464158545285 -0.027739018497104764 0.0050465289875237206 -0.027739018497104764 -0.021308153418786925" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57704000       1.67082000       3.03099000      -0.71604376      -1.07687574       1.85519567
Cr       4.36000000       4.12146000       3.12951000       0.18566404      -0.79465298       0.66593575
Cr       1.42136000       0.90081000       0.64386000      -0.74317887      -2.36071876       0.48751780
Cr       2.75544000       1.67713000       3.24329000       1.33638727       0.05619902       0.85080009
O        2.75923000       0.12507000       1.99417000      -0.14545520      -0.16470074      -0.30272244
O        1.31941000       2.19317000       2.08615000       0.68438533       2.17328698      -1.68075061
O        4.24909000       0.63809000       4.08830000       0.58111421       1.84054363      -0.36857525
O        2.81899000       3.44994000       4.05631000       0.77636750      -0.56726766       0.56022849
O        0.21374000      -0.01803000       1.97879000      -0.37822437       1.14140557      -0.93106828
O        4.20508000       2.65586000       2.08336000      -0.39331039      -2.20858833      -0.35842425
O        5.76187000       3.22982000       4.13608000      -1.28898523      -0.04494333      -0.30919948
O        1.27218000       0.58873000       4.20314000       0.29076072       2.36847383      -0.04845982
Zn       7.18226000       4.14829000       1.46520000      -0.18948126      -0.36216149      -0.42047768
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.65672064 magmom=10.0007092 free_energy=-91.66758824 stress="-0.038554509551610106 -0.021851594503057178 0.006249736183892267 -0.021851594503057178 -0.06400336756180933 0.010513375648678047 0.006249736183892267 0.010513375648678047 -0.028968384507336836" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58002000       1.59638000       3.16484000       0.83705959       2.07834398      -1.64184711
Cr       4.28936000       4.17107000       3.03289000      -1.35570441      -0.42891547       0.79705291
Cr       1.49953000       0.79194000       0.69476000      -0.29376320       1.30631589      -1.18014854
Cr       2.82561000       1.68198000       3.25319000      -0.34707510       1.10717759      -0.24808146
O        2.73372000       0.13930000       1.99252000       1.01147225      -0.48196562       0.09103689
O        1.36281000       2.35827000       1.96772000       0.25064786      -2.08626487       1.04022504
O        4.35775000       0.92352000       4.25643000      -0.42541653      -1.10022043      -0.30363801
O        2.81130000       3.37445000       4.12264000       0.56253295       1.03282457       0.22242510
O        0.13262000       0.18974000       1.80778000      -0.90029181      -0.97894318       1.38259363
O        4.16141000       2.57229000       2.11854000       0.38744530      -1.65933881      -0.33978223
O        5.50643000       3.21329000       4.04209000       1.42428112       0.38173697       1.07627603
O        1.35143000       0.81716000       4.19158000      -1.23364179      -0.80164135       0.17110668
Zn       7.16266000       4.07325000       1.41833000       0.08245378       1.63089073      -1.06721894
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.874675 magmom=10.0012649 free_energy=-90.87498933 stress="-0.06864148449194497 -0.009366822193739504 -0.0069416136620734795 -0.009366822193739504 -0.039185646766366794 0.0334836588947435 -0.0069416136620734795 0.0334836588947435 -0.03516387949904606" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58166000       1.63837000       3.22720000       1.18721297       1.06903285      -1.64761121
Cr       4.18022000       4.17348000       2.99368000       0.02482986       0.34388707      -0.70569039
Cr       1.53114000       0.74628000       0.67999000      -0.99808925       2.68634031       1.21461654
Cr       2.90069000       1.72739000       3.25797000      -1.93794980      -1.83431256       0.87606236
O        2.78408000       0.06931000       1.97461000      -0.49505448       0.10903439       0.56753334
O        1.49548000       2.22173000       1.99920000      -0.23805343       1.18903473       0.49292308
O        4.42241000       0.98372000       4.46743000      -0.42899811      -0.71554872      -0.96945278
O        2.89925000       3.46952000       4.24095000      -0.63522044      -1.41636065      -1.30997173
O        0.02730000       0.26334000       1.83275000       0.52187158      -1.68638396       0.51652039
O        4.22088000       2.27329000       2.09385000       0.17739050       2.22877205      -0.07355540
O        5.40268000       3.29709000       4.03349000       2.30482796      -0.16592601       0.88897316
O        1.25247000       0.94026000       4.20731000       0.34514932      -1.81312624       0.34086099
Zn       7.14200000       4.05523000       1.32215000       0.17208331       0.00555674      -0.19120834
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.97683283 magmom=9.9990457 free_energy=-90.98732699 stress="-0.04384802931709338 0.01725477836282256 -0.037237437836416594 0.01725477836282256 -0.04312198881388147 0.019435337225462528 -0.037237437836416594 0.019435337225462528 -0.02477434402967416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59040000       1.75892000       3.20782000       2.76306722      -1.45609569      -0.34469390
Cr       4.08691000       4.12063000       2.96843000       3.01522403       0.48238094       2.12320211
Cr       1.49798000       0.84659000       0.70938000       0.31781636      -1.05220233       1.80583266
Cr       2.94968000       1.71463000       3.29715000      -1.23848457      -3.28291359       0.56232728
O        2.73070000       0.00756000       2.08654000       0.28239855       0.25693076      -0.63489798
O        1.55936000       2.20361000       2.15941000      -1.64260866       1.43038560      -1.49223606
O        4.39520000       0.85798000       4.48167000      -0.94160143       1.36319444      -1.99635627
O        2.89035000       3.38490000       4.16944000       0.26864513       0.47364984       0.35961826
O        0.07664000       0.00127000       2.00503000      -1.23462415       1.29303279      -1.71850110
O        4.29834000       2.43648000       2.03573000      -1.28307958       0.29971640       0.60054494
O        5.62924000       3.41635000       4.03975000      -0.45295898      -0.09241765      -0.18414779
O        1.21566000       0.71386000       4.21251000       0.46166069       0.28110117      -0.15048623
Zn       7.12547000       4.05319000       1.21980000      -0.31545461       0.00323732       1.06979409
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.78642425 magmom=9.9988697 free_energy=-90.78706476 stress="-0.021444791175921775 0.011993235396485447 -0.018409485438173733 0.011993235396485447 -0.05148736794000284 -0.014749270413271032 -0.018409485438173733 -0.014749270413271032 -0.026525461287020675" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64612000       1.84314000       3.18819000       1.81269841      -3.39358761      -1.06801088
Cr       4.13075000       4.01711000       3.03226000      -0.09206115       3.36043340       1.00370845
Cr       1.44749000       0.90224000       0.80605000      -0.42833073      -1.45247300      -0.34408331
Cr       2.99574000       1.60332000       3.34582000      -5.02331857       0.39164872      -1.05733436
O        2.68198000       0.07519000       2.08505000       0.57214924       0.03774928      -0.42843025
O        1.36531000       2.38602000       2.08486000       0.68317237      -1.00515623      -0.18252028
O        4.37506000       0.91131000       4.20816000       1.95279815      -0.29880089       0.67154605
O        2.85469000       3.36683000       4.26232000       1.07883425      -0.63110999      -0.69675720
O        0.04813000      -0.01664000       1.95638000       0.24593972       1.30624430      -0.20634196
O        4.24430000       2.59505000       2.00314000      -0.04064268      -2.41272630       0.33098637
O        5.82679000       3.39909000       3.99686000      -1.07516084       0.74790012       0.63564490
O        1.24813000       0.55966000       4.17171000       0.44423732       2.25693769       0.28164720
Zn       7.08681000       4.05053000       1.17225000      -0.13031548       1.09294052       1.05994526
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.05714054 magmom=9.9997292 free_energy=-91.06572196 stress="-0.05531790870581152 -0.012562304385611468 0.024355918638055814 -0.012562304385611468 -0.030380208029559087 0.011328076333392969 0.024355918638055814 0.011328076333392969 -0.046419078430232456" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73091000       1.80362000       3.08938000      -0.85861782      -2.06370098       1.21435757
Cr       4.19938000       4.00598000       3.16886000      -0.06196036       2.18593381      -0.99178076
Cr       1.37912000       0.86749000       0.83598000       2.14209376      -0.49651895      -4.00231728
Cr       2.89830000       1.55862000       3.30874000      -0.20365193       0.44321945       0.48946517
O        2.72005000       0.17963000       1.97381000       0.10879151      -1.50150876       0.78753956
O        1.31161000       2.36656000       1.94875000       1.56474862       1.17480112       0.63520675
O        4.55389000       0.86328000       4.18289000      -1.54451772       0.72424553      -0.64221579
O        2.97338000       3.34503000       4.37698000      -0.29166795      -0.62966233      -0.83877534
O        0.08694000       0.21839000       1.88727000      -1.30424700      -2.13052377       1.49244479
O        4.19100000       2.30133000       2.06805000       0.23428142       1.79633419       1.09443519
O        5.78466000       3.42485000       4.02494000      -0.11746921      -0.06936222      -0.64703168
O        1.29505000       0.78931000       4.14925000       0.04449029      -0.58408672       0.40873069
Zn       7.03005000       4.10214000       1.18618000       0.28772638       1.15082963       0.99994114
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.39569543 magmom=10.0002672 free_energy=-91.40123437 stress="-0.09042442700085117 0.017960498547052575 0.0021088045638270247 0.017960498547052575 -0.029317401490071726 0.0029910614708677694 0.0021088045638270247 0.0029910614708677694 -0.050721971769518405" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75849000       1.69359000       3.01610000      -0.09234191       0.21836155       0.78012670
Cr       4.25139000       4.07938000       3.24113000      -1.03404463       0.65609157      -2.32043648
Cr       1.39080000       0.79169000       0.67573000       0.74422824       0.15498419       0.93011558
Cr       2.79932000       1.58943000       3.26303000       1.43484183       0.45278534       0.55469152
O        2.70224000       0.08070000       2.00894000      -0.99407157       0.24777329       0.56803659
O        1.54711000       2.38389000       1.93267000      -0.97798447      -0.43876344       0.33625422
O        4.50688000       0.81507000       4.22337000      -1.34166818       0.62734520      -0.60078428
O        3.05925000       3.29481000       4.39689000      -1.07399042      -0.13294255      -0.55826592
O        0.08647000       0.12598000       1.99173000       0.37621290      -1.17995094      -1.00432847
O        4.22662000       2.32269000       2.30874000      -0.02324888       1.90092510      -1.25908831
O        5.68258000       3.40379000       3.99016000       1.96678365      -0.68785663       1.41374924
O        1.29164000       0.89147000       4.18351000      -0.33355538      -1.44148584       1.04285755
Zn       6.99063000       4.20863000       1.24698000       1.34883880      -0.37726683       0.11707205
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.89325892 magmom=9.9992805 free_energy=-90.89384748 stress="-0.05186863705981747 -0.005916258336903577 0.013602846700582689 -0.005916258336903577 -0.031227329933835972 -0.015688283048000896 0.013602846700582689 -0.015688283048000896 -0.024620250818729213" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76846000       1.61762000       3.02010000      -1.18933044       1.28677003       0.61516368
Cr       4.26381000       4.16167000       3.21260000       0.66139104      -2.25731030      -0.50921803
Cr       1.42912000       0.74168000       0.54223000      -3.15598226       0.81602451       3.35239524
Cr       2.77846000       1.64761000       3.25784000       1.90670400       0.41856280       0.75385101
O        2.56913000       0.05609000       2.09490000       2.06327994       1.08757715      -1.29808503
O        1.58410000       2.31861000       1.97039000      -1.85862643      -0.15647057      -0.46843641
O        4.32132000       0.81393000       4.19872000       1.22573794      -0.47028003       0.08416374
O        2.94096000       3.27435000       4.34673000       0.18515052      -0.04624086      -0.52301352
O        0.16188000      -0.10396000       1.94733000      -0.57876323       1.43737181      -0.32751759
O        4.29092000       2.62477000       2.30174000      -0.58173529      -2.10624584      -0.77558137
O        5.79196000       3.25097000       4.08845000      -0.81057387       0.66067312       0.23882743
O        1.22971000       0.70841000       4.34751000       1.55153599       0.43679938      -1.20058724
Zn       7.01100000       4.28892000       1.31322000       0.58121209      -1.10723120       0.05803809
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.69272719 magmom=10.0000843 free_energy=-91.69471308 stress="-0.03854864430562037 5.317202166978469e-05 0.015607548584446303 5.317202166978469e-05 -0.042977627769663684 -0.01458084023741111 0.015607548584446303 -0.01458084023741111 -0.006930361444455301" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72169000       1.62769000       3.08954000      -0.91289049       0.63144764       0.84379392
Cr       4.30976000       4.12977000       3.17054000       0.79209594      -1.01201860      -1.44408502
Cr       1.34858000       0.74062000       0.57232000       0.89841160       0.46121312       1.79933620
Cr       2.83791000       1.70396000       3.29840000      -0.01031580      -1.49699054      -1.52172191
O        2.72280000       0.19367000       1.97152000      -0.84419729      -0.31531684       0.69535371
O        1.26078000       2.22199000       1.93097000       1.82222927       1.15825868      -0.09501219
O        4.37845000       0.75055000       4.14187000      -0.47730842       0.52415287      -0.88553541
O        2.81060000       3.30139000       4.21008000       0.86532023       0.99498898       0.13514958
O        0.19512000       0.02431000       1.87360000      -1.18773201      -0.50268116       1.08759688
O        4.33334000       2.48289000       2.12943000      -1.13121465      -0.35266333       0.54153761
O        5.71632000       3.14058000       4.12527000      -0.38461422       0.33741391       0.03535194
O        1.32978000       0.67016000       4.32019000      -0.19110290       0.74315844      -0.90128445
Zn       7.06336000       4.30090000       1.38033000       0.76131873      -1.17096317      -0.29048086
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.15772988 magmom=10.0002822 free_energy=-91.16723539 stress="-0.07146248494303332 -0.0025660633457172464 -0.0007668048104375385 -0.0025660633457172464 -0.053690692139202134 0.01999672347859041 -0.0007668048104375385 0.01999672347859041 -0.04291551967951423" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64260000       1.66771000       3.18591000       2.24737941      -1.33311029      -1.45372475
Cr       4.37602000       4.03575000       3.06392000      -2.47294285       2.76119678      -1.35046883
Cr       1.29749000       0.78807000       0.68238000       1.62703725       0.84387530      -0.16687375
Cr       2.90628000       1.69737000       3.26661000      -1.74961796      -0.03652044      -0.03513503
O        2.72163000       0.24046000       1.95099000      -0.53726350      -1.39674904       0.13315808
O        1.18861000       2.33228000       1.88626000       1.05546205       0.48899313       0.74822390
O        4.36626000       0.69665000       4.03441000      -1.14285374       0.36057278       0.51477645
O        2.82792000       3.48652000       4.08635000       0.19407394      -1.63027485      -0.37174656
O        0.12425000       0.10512000       1.96602000       0.21506801      -1.01115011       0.00835663
O        4.24521000       2.27722000       2.08193000       0.15263054       1.90559767      -0.14179140
O        5.49251000       3.19161000       4.13289000       1.94101209      -0.26941809       1.52830387
O        1.43029000       0.74657000       4.09281000      -1.02381357      -0.14934631       0.73299530
Zn       7.14559000       4.24017000       1.44155000      -0.50617167      -0.53366653      -0.14607392
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.03284533 magmom=10.0001449 free_energy=-91.0429846 stress="-0.06629310121063028 -0.011433353478128596 -0.013131424736116086 -0.011433353478128596 -0.05716778716585302 0.026140497137629937 -0.013131424736116086 0.026140497137629937 -0.037550979460653486" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63344000       1.68219000       3.21106000      -0.00961613      -0.31246952      -0.83406453
Cr       4.32712000       4.02326000       2.94976000      -0.67026945       1.09560438       3.35944761
Cr       1.33823000       0.89027000       0.74217000       0.53104011      -0.46933047      -1.89440051
Cr       2.89303000       1.68064000       3.19624000      -2.07163131      -0.17033037       0.45541713
O        2.60186000       0.04493000       1.94795000       2.01480047       0.79076716      -0.52564321
O        1.35714000       2.39447000       1.98519000       0.04623418      -1.44577774       0.84236028
O        4.20964000       0.65168000       4.13451000       0.86864172       1.12364990      -0.32106988
O        2.93111000       3.50898000       4.02227000      -0.74320929      -1.10281810       0.26006395
O        0.16039000       0.05864000       2.01896000      -0.72094342       0.53180025      -1.33560958
O        4.22261000       2.42478000       2.03299000       0.65085542      -0.58899149      -0.21987435
O        5.49857000       3.27171000       4.23020000       0.39302085      -0.32496322      -1.32149354
O        1.29087000       0.77144000       3.97643000       0.47470061      -0.15170130       2.05929718
Zn       7.20037000       4.15833000       1.49216000      -0.76362376       1.02456053      -0.52443056
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.68037981 magmom=10.0001686 free_energy=-90.68276353 stress="-0.06807640926350485 0.0027155624876285802 -0.04047299604685382 0.0027155624876285802 -0.05433536344858891 0.00443260553661925 -0.04047299604685382 0.00443260553661925 -0.011378878984575931" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58906000       1.70952000       3.18274000       0.26730426      -1.43118010      -0.52412731
Cr       4.21556000       4.03476000       2.98725000       0.25008217       2.58485631       1.56601756
Cr       1.41764000       0.96319000       0.67226000       0.74569015      -2.82704031       0.77109173
Cr       2.83697000       1.65703000       3.16059000       1.66000565      -2.13127810       2.24520745
O        2.76629000      -0.02828000       1.86298000      -1.03794270       1.10566115       1.29000420
O        1.46603000       2.19339000       2.17343000      -2.17362077       2.64597225      -2.66807799
O        4.25483000       0.82663000       4.32682000       0.21052288       1.26520407      -2.44909689
O        2.88347000       3.34359000       4.10472000       0.23071368       0.67613688      -0.66054295
O        0.18903000       0.15721000       1.85033000      -1.04475522      -1.07291220       1.25311899
O        4.33226000       2.56244000       1.93252000      -1.14606102      -1.91559004       0.90135684
O        5.61825000       3.24956000       4.08281000      -0.05570465       0.95049133       0.46647704
O        1.14178000       0.73697000       4.22447000       1.86775190       0.40976613      -1.23633750
Zn       7.21287000       4.10907000       1.51752000       0.22601367      -0.26008737      -0.95509117
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.13184561 magmom=10.0003219 free_energy=-91.13304788 stress="-0.04529053554892567 -0.01802876285610571 -0.004415440893443851 -0.01802876285610571 -0.055772798529154524 0.009129017044760513 -0.004415440893443851 0.009129017044760513 -0.005287691999755836" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.51576000       1.71568000       3.12080000       4.75905101       0.23714892      -1.15828106
Cr       4.14208000       4.10041000       3.09699000       1.26663831       0.46344959      -0.67850863
Cr       1.49333000       0.88054000       0.59341000      -0.90904287      -0.64963472       2.88673861
Cr       2.89981000       1.57647000       3.21993000      -3.03095224       1.26473683      -0.15664491
O        2.75540000       0.16024000       1.97393000      -0.23974810      -1.64234272      -0.16772611
O        1.32737000       2.30319000       1.97293000       0.84769732      -1.02873119       0.68761015
O        4.40493000       1.11072000       4.31341000      -1.11720479      -1.68010328       0.18625926
O        2.79562000       3.33789000       4.18853000       0.92051984       0.73727508      -0.88362053
O        0.12095000       0.15713000       1.86550000       0.11528871      -0.25240421       0.71721441
O        4.26102000       2.42963000       2.01078000      -1.51843139       0.69043360       0.74236483
O        5.67572000       3.31028000       3.97311000      -0.27562480       0.64193882       0.54260286
O        1.31721000       0.75330000       4.27247000      -0.15423598      -0.06096443      -1.55535256
Zn       7.21789000       4.05431000       1.49195000      -0.66395502       1.27919770      -1.16265634
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.96463914 magmom=10.0005469 free_energy=-90.97934381 stress="-0.047959469937610515 -0.014084323286862432 0.020893542338225587 -0.014084323286862432 -0.08862926832567097 -0.020362690471484878 0.020893542338225587 -0.020362690471484878 -0.05952386074787493" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59337000       1.74572000       3.00346000       1.25148392       0.14010105       1.06022839
Cr       4.15904000       4.16008000       3.16582000       1.05190359      -1.09545367      -1.51718170
Cr       1.50088000       0.76955000       0.64702000      -1.81519311       2.53372281       1.82434908
Cr       2.90082000       1.58246000       3.28556000      -1.05742077       0.12383642       0.72391262
O        2.64839000       0.11861000       2.01843000       1.69057356      -1.25223317      -0.39575373
O        1.34383000       2.22159000       1.89114000       1.00249624       1.47615469       1.16530809
O        4.41114000       0.99473000       4.34842000      -0.40985796      -0.24307594      -0.96358094
O        2.81690000       3.48084000       4.19401000      -0.04105249      -2.40626297      -1.32105166
O        0.12688000       0.11005000       1.98347000      -0.69037516      -0.68729557      -1.26797667
O        4.04237000       2.46537000       2.18283000       1.04674238       0.98154278      -1.49608810
O        5.60190000       3.43340000       3.97469000       0.53719677      -0.64542964       1.17510416
O        1.42684000       0.77341000       4.09344000      -2.10447613       0.44994015       1.81793845
Zn       7.19461000       4.05775000       1.40737000      -0.46202084       0.62445305      -0.80520799
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.58029642 magmom=10.0006172 free_energy=-91.58846995 stress="-0.0447069257971287 -0.004575852977020297 0.014946334161362894 -0.004575852977020297 -0.012763873785518666 -0.014871786799699131 0.014946334161362894 -0.014871786799699131 -0.029376453219307895" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68983000       1.78933000       2.96270000      -1.33460810      -1.23632648       1.43928359
Cr       4.24985000       4.15756000       3.16401000      -0.91725064      -0.37394992      -0.20487919
Cr       1.42233000       0.77566000       0.75043000       0.19399858       0.19575012      -1.51168213
Cr       2.85614000       1.62285000       3.36456000       0.62768500      -0.02313677      -0.01054490
O        2.75126000      -0.10715000       1.94397000      -1.17387124       1.77718016       1.10849643
O        1.51165000       2.26059000       2.05073000      -0.05087223       0.27280231      -0.59400125
O        4.40702000       0.76627000       4.22478000      -0.97398992       1.21227545      -0.68621368
O        2.82022000       3.36137000       4.14571000       0.40373903       0.33117636       0.31005624
O        0.09823000       0.06035000       1.90811000       0.15666829       0.41100105       0.64716439
O        4.11037000       2.63807000       2.13734000       0.51135516      -1.88902940       0.00962444
O        5.59055000       3.35496000       4.11424000       0.12288490       0.02719718      -0.98065663
O        1.11425000       0.81047000       4.20940000       1.76818956      -0.15591559      -0.31784164
Zn       7.14728000       4.09896000       1.28447000       0.66607162      -0.54902445       0.79119432
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.40040819 magmom=10.0000502 free_energy=-91.40065358 stress="-0.05180173263828967 0.013065957621792806 -0.013747546577606384 0.013065957621792806 -0.04117450493508038 0.010476661001094045 -0.013747546577606384 0.010476661001094045 -0.04845694881706266" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69090000       1.77346000       3.03172000       0.44725149      -3.13653592      -0.12871624
Cr       4.30556000       4.13988000       3.13821000      -2.99703691       0.32902861      -0.39226608
Cr       1.35898000       0.80105000       0.74078000       1.05332240       0.42501402      -1.17708844
Cr       2.84368000       1.63832000       3.40854000       0.28376381       0.54823089      -0.60233246
O        2.67946000       0.01249000       2.02947000       0.97304194       1.18024242      -0.53000170
O        1.56013000       2.34028000       2.10456000      -1.36562002      -0.53509157      -0.75488068
O        4.32705000       0.75994000       4.02206000       0.46222652      -0.08986750       0.88541634
O        2.86087000       3.30657000       4.23096000       0.46539812       0.03818411      -0.08829405
O        0.11359000       0.11779000       1.92353000      -1.04943945      -0.75157840       0.62284937
O        4.32683000       2.49423000       2.12812000      -1.71828373       0.24324456      -0.39667650
O        5.62703000       3.20576000       4.02721000       0.74254272       1.54965360       1.76583965
O        1.07182000       0.81096000       4.28807000       2.42568148      -0.14214458      -0.79070645
Zn       7.12247000       4.11686000       1.21799000       0.27715163       0.34161976       1.58685724
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.41521154 magmom=9.9995734 free_energy=-91.42639723 stress="-0.021921315499200674 0.004599873805623316 0.0030541325697017686 0.004599873805623316 -0.03247986576786779 0.001445976791774192 0.0030541325697017686 0.001445976791774192 -0.019889686983503886" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70833000       1.61364000       3.11907000      -0.66289030       1.99648871      -0.06660135
Cr       4.26051000       4.11001000       3.09192000       1.03324652      -0.59477645      -0.43112029
Cr       1.35862000       0.84882000       0.64806000       0.42137121      -0.14333638       1.69186694
Cr       2.83247000       1.67845000       3.38926000       0.63756455       0.97049257      -1.18089377
O        2.62086000       0.35051000       2.05953000       0.72229564      -2.61688566      -1.02776377
O        1.31923000       2.34626000       1.95463000       0.37654448       0.25178239       0.26294531
O        4.33659000       0.76406000       4.08645000       0.52463200       0.13826900       0.84503168
O        2.97597000       3.35867000       4.37736000      -0.09715463      -0.44205706      -0.93757509
O        0.07451000       0.06364000       2.01828000       0.18093324      -0.49829856      -1.29169059
O        4.27905000       2.35813000       2.11800000      -0.62735951       1.13768532       0.86224191
O        5.71415000       3.33995000       4.03275000       0.14174026      -1.05456685      -0.10113022
O        1.44341000       0.68585000       4.23493000      -2.22970351       0.18951400       0.62275804
Zn       7.10544000       4.14421000       1.24310000      -0.42121995       0.66568897       0.75193120
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.78839057 magmom=10.0004296 free_energy=-90.78840228 stress="-0.0433948178168298 -0.023932242364674006 0.01919858519383533 -0.023932242364674006 -0.046075483059501654 -0.0004726570592584695 0.01919858519383533 -0.0004726570592584695 -0.03676010750961521" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71646000       1.53332000       3.18280000      -0.30669791       1.90983646      -1.06414322
Cr       4.24925000       4.03169000       3.04247000       2.51768936       2.48844987       0.43172299
Cr       1.41574000       0.87805000       0.62371000       0.38141183      -1.57548130       2.38452832
Cr       2.82794000       1.76879000       3.28559000      -2.11566542      -2.40671275       0.90691793
O        2.67964000       0.27276000       1.94806000       0.26048748      -0.66285898       1.04241059
O        1.12978000       2.33873000       1.87883000       2.38549048       0.09530082       1.11670871
O        4.37522000       0.78677000       4.33645000      -1.28134749       0.90185631      -1.92417900
O        3.07736000       3.40640000       4.39137000      -0.74333610      -0.92822466      -0.93751261
O        0.13581000      -0.04612000       1.92405000       0.01386679       0.33261475       0.01731275
O        4.16670000       2.44286000       2.26283000       1.20754464      -0.37691484      -1.47626669
O        5.75093000       3.36046000       4.00294000      -0.19393248      -0.89984931       0.41970049
O        1.48565000       0.58978000       4.23685000      -1.77035078       1.00367463      -0.33600764
Zn       7.05697000       4.20351000       1.30921000      -0.35516041       0.11830901      -0.58119263
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.17261193 magmom=10.0003476 free_energy=-91.17688974 stress="-0.07566608571498637 -0.00037232291512414017 -0.01274585350009871 -0.00037232291512414017 -0.05966493676100956 0.01659693823064429 -0.01274585350009871 0.01659693823064429 -0.048494214895736416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68775000       1.57311000       3.20965000      -3.38379708       0.03840102      -2.66130691
Cr       4.33393000       4.02944000       3.05399000      -0.91526859      -0.05306057       0.72510826
Cr       1.51000000       0.83598000       0.70907000      -1.71862308       0.04539519      -0.12428686
Cr       2.75656000       1.77257000       3.20803000       1.27400312      -1.55443337       0.81595279
O        2.70691000       0.05247000       2.02951000      -0.20378536       1.43296804       0.33679871
O        1.34581000       2.31453000       2.03183000       0.23659476       0.47003361      -0.82599507
O        4.23191000       0.98010000       4.23339000       1.73959179      -1.38642196      -0.08058244
O        3.01552000       3.35590000       4.20814000      -0.32872982       0.64770946      -0.56067132
O        0.24497000      -0.01199000       1.82514000      -1.53045967      -0.37362315       1.29298001
O        4.31253000       2.34885000       2.14080000      -1.11354130       0.45370842      -0.57660074
O        5.72673000       3.13272000       3.99399000       0.51304948       2.29440871       2.01603985
O        1.17755000       0.73145000       4.20234000       2.96867676      -0.74712480       0.50233554
Zn       7.00386000       4.26469000       1.34988000       2.46228900      -1.26796060      -0.85977182
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.37646265 magmom=9.9997849 free_energy=-91.38012432 stress="-0.04504436611611803 -0.005059806468747594 -0.014526461332570706 -0.005059806468747594 -0.018061637533788685 0.0209642557343201 -0.014526461332570706 0.0209642557343201 -0.029256398084622458" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56493000       1.63209000       3.13887000       2.89264714      -0.76709627      -0.34844649
Cr       4.36027000       4.00209000       3.09176000      -2.14529593       0.76091207       1.23507199
Cr       1.50229000       0.80069000       0.75833000      -0.94161469       1.15643986      -1.63124480
Cr       2.76257000       1.70731000       3.20612000       0.83803241       0.16758133       1.24187474
O        2.69086000       0.11041000       2.12132000       0.86734652      -0.73913533      -0.94447809
O        1.54399000       2.37741000       1.96804000      -2.07423709      -0.13739261      -0.28782229
O        4.33845000       0.89819000       4.14330000      -0.38825767      -0.85086401       0.74535009
O        2.83218000       3.42801000       4.07254000       1.06622413      -0.14400230       0.12249455
O        0.18524000       0.03431000       1.93563000      -0.17084583       0.32429117       0.41116024
O        4.33228000       2.30778000       1.94449000      -0.88689291       1.37071040       1.43070706
O        5.69019000       3.21243000       4.21009000      -0.22372346       0.07869738      -2.75679190
O        1.25690000       0.76264000       4.21277000       0.36003490      -0.68307322      -0.45344171
Zn       7.05546000       4.26392000       1.35240000       0.80658247      -0.53706848       1.23556660
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.91489533 magmom=10.0020755 free_energy=-90.92320834 stress="-0.04810893106873127 0.009855328435710003 -0.014600715823901754 0.009855328435710003 -0.06276311564812968 -0.03877482931874274 -0.014600715823901754 -0.03877482931874274 -0.022349037762216736" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.54597000       1.69461000       3.03655000       3.55710827      -1.05013536       1.18641529
Cr       4.27065000       3.96865000       3.15844000      -0.93425096       4.27910049      -1.05812378
Cr       1.43526000       0.81633000       0.71017000       0.75508941       0.30136724       0.38649803
Cr       2.86271000       1.67126000       3.26044000      -1.92177190      -1.07304462      -0.20960940
O        2.77016000       0.12058000       2.01620000      -0.94987485      -0.22307234       0.03141985
O        1.38181000       2.36315000       1.84879000       0.27284779      -0.27817031       1.71177640
O        4.42612000       0.66807000       4.24043000      -1.71166807       2.27894475      -1.41236271
O        2.77972000       3.48653000       4.12715000       0.58497881      -2.14866537      -0.09947777
O        0.15336000       0.13452000       2.08848000       0.13467106      -1.46959054      -2.38058369
O        4.20448000       2.50141000       2.02037000      -0.88576436      -0.47527850       0.00157527
O        5.58803000       3.32793000       4.05442000       1.68806852      -0.83315973       1.56480298
O        1.41230000       0.63264000       4.13991000      -1.10478432       0.84498438       0.60827607
Zn       7.15319000       4.23167000       1.39356000       0.51535061      -0.15328009      -0.33060652
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.37461962 magmom=10.0007116 free_energy=-91.38527867 stress="-0.047609980872091374 -0.02208452927139355 0.021392910010686383 -0.02208452927139355 -0.05456285175747336 -0.026612312791526167 0.021392910010686383 -0.026612312791526167 -0.018230007298081777" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62082000       1.72215000       3.00364000      -0.07288969      -0.85458588       0.91737912
Cr       4.14710000       4.07849000       3.18628000       1.76919252       0.20542765      -1.27232584
Cr       1.40181000       0.85143000       0.65196000       0.72282719      -0.06542680       0.72869380
Cr       2.94051000       1.61769000       3.28410000      -3.51156551      -0.36320588      -0.38484702
O        2.67151000       0.07852000       1.94711000       0.67633472       0.00105503       0.59942235
O        1.29290000       2.26909000       2.02694000       2.13784541       1.34489069      -1.34378132
O        4.29579000       0.81577000       4.14724000       1.15922727      -0.48425667      -0.01547525
O        2.85225000       3.28927000       4.29128000       0.13702150       0.15806923      -0.97744655
O        0.17552000       0.09356000       1.89327000      -0.58597858      -0.14605462       0.62764951
O        4.04547000       2.55998000       2.07264000       1.12215522      -1.08369185       0.09736520
O        5.66214000       3.24607000       4.01991000      -0.73921675       0.87044118       0.96785166
O        1.33524000       0.68295000       4.12915000      -1.10593354       1.21949055       0.95886578
Zn       7.25088000       4.18596000       1.42707000      -1.70901976      -0.80215261      -0.90335144
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.4758743 magmom=9.9999971 free_energy=-91.48006367 stress="-0.07391813473777037 -0.01148137409520737 -0.0032209946475334314 -0.01148137409520737 -0.020340573259474692 0.028674717939062316 -0.0032209946475334314 0.028674717939062316 -0.014215535749502807" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64616000       1.75191000       3.03634000      -0.06077555       0.78257754       0.16421257
Cr       4.12155000       4.17002000       3.15853000       1.47162035      -1.37207255      -1.16400980
Cr       1.42274000       0.85631000       0.60939000       0.08538342      -1.00709388       1.53292330
Cr       2.87525000       1.56989000       3.25375000      -0.73032785       0.84081361       0.50144694
O        2.64590000       0.06660000       2.00501000       0.87889328       0.01099661       0.27303285
O        1.49208000       2.32908000       2.02884000      -0.94355915      -0.98450439       0.09055552
O        4.39373000       0.86244000       4.13899000      -0.43104202      -0.64580908      -0.59766621
O        2.92987000       3.21070000       4.36606000      -0.33240175       1.15838595      -1.00432074
O        0.18536000       0.09362000       1.80497000      -1.23189900       0.58042980       1.58468895
O        4.14729000       2.45789000       2.10871000       0.22903615       0.40017545       0.41280647
O        5.59962000       3.22634000       4.12341000      -0.31629572       0.57353301      -0.47180610
O        1.07634000       0.89188000       4.23254000       2.57662806      -0.92101839      -0.69991455
Zn       7.25220000       4.09836000       1.41238000      -1.19526021       0.58358633      -0.62194920
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.98411291 magmom=9.9999662 free_energy=-90.98448512 stress="-0.0896144035158299 0.01653990203450109 -0.025157182233675496 0.01653990203450109 -0.06376280948288321 0.01627775098039928 -0.025157182233675496 0.01627775098039928 -0.0596358990323372" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65627000       1.81015000       3.09714000       1.14435655      -0.78091654       0.56560405
Cr       4.17823000       4.17344000       3.10144000       0.09974313       0.83277349      -1.11394599
Cr       1.48450000       0.77662000       0.61279000      -0.65279324       0.59029664       1.90350829
Cr       2.73564000       1.58316000       3.22787000       3.58909820       0.45464562       1.85755302
O        2.77636000       0.03404000       2.10336000      -0.38196090       0.15474100      -1.17775810
O        1.56935000       2.24646000       1.96039000      -1.75713880       0.79279902      -0.00373385
O        4.50544000       0.72075000       4.19824000      -1.46837405       1.37462218      -0.44571795
O        2.95129000       3.42498000       4.26461000      -1.32332720      -1.83648908      -0.25983203
O        0.12828000       0.24106000       1.99471000      -0.45635872      -1.45299020      -1.63872681
O        4.29024000       2.48525000       2.20283000      -2.03227114       0.32877818      -0.90283398
O        5.42901000       3.38770000       4.12929000       2.28429483      -1.28978059       1.20833060
O        1.21401000       0.93519000       4.25577000       0.69335763      -0.71898574      -0.07565645
Zn       7.16464000       4.01970000       1.35373000       0.26137370       1.55050601       0.08320920
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.30781895 magmom=9.999915 free_energy=-91.31049193 stress="-0.002725775025864115 -0.007971255587054438 0.02738409444402748 -0.007971255587054438 -0.04093816002461045 -0.0021222294382889054 0.02738409444402748 -0.0021222294382889054 -0.03665547800883252" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69922000       1.80893000       3.21498000      -1.44792668      -1.20894863      -0.23596971
Cr       4.25448000       4.19211000       3.03008000      -1.77598127      -0.59639447       1.11888141
Cr       1.51663000       0.71987000       0.70521000      -1.35810279       0.76838402      -0.75537774
Cr       2.76674000       1.63677000       3.27314000       2.89209737       1.01269247      -0.84762254
O        2.82047000       0.02906000       2.01298000      -1.04357553       0.63272410       0.03779517
O        1.35602000       2.23261000       1.94357000       0.41090387       0.36872434       0.88790394
O        4.38878000       0.83264000       4.16872000       0.75062330       0.96408959      -0.36225755
O        2.77968000       3.40625000       4.04038000       0.52357954       0.43076720       0.57833032
O        0.07791000       0.14938000       1.97235000       0.82867034      -0.35731340      -0.23904490
O        4.13181000       2.61796000       2.16667000       1.22987447      -1.36681667       0.01086408
O        5.58585000       3.43450000       4.15014000       0.65063731      -0.71995780      -1.22211830
O        1.48639000       0.75959000       4.29021000      -2.67197735      -0.50366315       0.04608664
Zn       7.07758000       4.01162000       1.29639000       1.01117742       0.57571240       0.98252917
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.81904587 magmom=10.0000649 free_energy=-90.82954785 stress="-0.057313105969646165 -0.017808250319963727 0.023617750221012337 -0.017808250319963727 -0.07195938573391022 0.017766036578281345 0.023617750221012337 0.017766036578281345 -0.052497676372285265" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68199000       1.75737000       3.29877000       0.73467069      -1.37369762      -2.98438041
Cr       4.28390000       4.20412000       3.02247000      -1.12318281      -1.44356853       0.47592305
Cr       1.44564000       0.74360000       0.73522000      -1.94514938       1.18125874      -2.12389774
Cr       2.91539000       1.72003000       3.28378000      -2.28115343      -0.52620130      -0.51746572
O        2.69539000       0.11474000       1.90259000       1.91024544      -0.76589177       1.52454370
O        1.24539000       2.23588000       2.02740000       1.52699896       0.08134851      -0.45257145
O        4.38058000       1.00532000       4.18647000      -0.66334035      -1.62664193       1.24727974
O        2.70726000       3.39748000       4.00625000       1.31258665       0.55724541       0.83203704
O        0.16918000      -0.02516000       1.84582000      -1.68693572       0.02742212       0.81407104
O        4.16910000       2.50749000       2.13500000       1.29667332      -0.33310932       0.31635640
O        5.82167000       3.32780000       3.98648000      -0.67650558       1.67078304       1.70747548
O        1.27229000       0.56448000       4.34022000       0.75167158       2.06341541      -1.16197675
Zn       7.04677000       4.03971000       1.28052000       0.84342064       0.48763724       0.32260562
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.26609241 magmom=10.0003803 free_energy=-91.2662203 stress="-0.0671715392877614 0.0072115487518665455 -0.01883788084170751 0.0072115487518665455 -0.03766421881119987 0.03622128286394728 -0.01883788084170751 0.03622128286394728 -0.027486543660842317" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68034000       1.68455000       3.24432000       1.20156690       1.63028142      -1.13202374
Cr       4.27007000       4.12053000       3.06325000       1.34803830       0.73279150      -0.38579887
Cr       1.29394000       0.81907000       0.66293000       1.66745724      -1.34147571       1.51796342
Cr       2.94801000       1.77273000       3.25013000      -2.10627212      -2.18269963      -0.20988923
O        2.75724000       0.11121000       1.99141000      -0.43300801       0.45581767      -0.01063922
O        1.43735000       2.20351000       2.03361000      -0.12180705       0.97247280       0.12182205
O        4.30321000       0.87761000       4.40448000      -0.77149237       1.46205661      -1.31927329
O        2.89614000       3.50703000       4.19066000      -0.29758907      -1.73525235      -0.07776409
O        0.11584000      -0.11899000       1.85583000      -0.16412566       1.09533021       0.55767959
O        4.41708000       2.34943000       2.14718000      -1.59910501       0.31047610      -0.45125755
O        5.82178000       3.39154000       4.01190000      -0.48040949      -1.26559758       0.53957522
O        1.10110000       0.71548000       4.17443000       1.79411021      -0.03145706       0.78849975
Zn       7.05861000       4.08447000       1.28283000      -0.03736387      -0.10274398       0.06110596
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.02659232 magmom=10.0005553 free_energy=-91.03650341 stress="-0.038775679917847916 0.024806473408752416 -0.029442364398280955 0.024806473408752416 -0.015744042755663712 0.023175603861613908 -0.029442364398280955 0.023175603861613908 -0.02465335861677804" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68195000       1.67913000       3.14825000       1.40120968      -0.87124853      -0.38366038
Cr       4.29878000       4.00975000       3.09093000      -0.24867070       2.33322679      -0.59407346
Cr       1.22936000       0.84253000       0.66020000       1.95739221      -0.34685746       0.89361118
Cr       2.92231000       1.73758000       3.20917000      -1.56247706      -1.04892051       0.84067146
O        2.72421000       0.13614000       2.12402000       0.18117640      -0.57537582      -1.09386178
O        1.58010000       2.31033000       2.00784000      -1.88068909       0.37900293      -0.56778548
O        4.16395000       0.90730000       4.40228000       1.81159855      -0.13324315      -0.86382075
O        3.07482000       3.40392000       4.36042000      -1.20266826       0.06665694      -0.28507143
O        0.13127000       0.00011000       1.99146000      -0.68435170       0.22707476      -0.37910900
O        4.35762000       2.41497000       2.02300000      -0.70852302       0.75805983       0.61460653
O        5.63513000       3.30953000       4.11421000       1.36669416      -0.34643417       0.04848666
O        1.33938000       0.81776000       4.09518000      -0.30856165      -0.82660881       0.82539805
Zn       7.06794000       4.12176000       1.29636000      -0.12212951       0.38466721       0.94460840
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.0633826 magmom=9.9994326 free_energy=-91.06772996 stress="-0.021938154866127976 -0.004823765881779618 0.022406353153546155 -0.004823765881779618 -0.05864728483747452 -0.03545261111202454 0.022406353153546155 -0.03545261111202454 -0.026094510191469647" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68271000       1.68916000       3.05813000       0.78970758      -0.06173944       1.29615072
Cr       4.31615000       3.97447000       3.12125000      -1.07604702       2.86502676       1.15518783
Cr       1.29537000       0.83913000       0.70243000       1.73645265      -0.04143738      -0.12213745
Cr       2.89393000       1.66230000       3.21175000      -1.46297576       0.49930063       0.36679011
O        2.70231000       0.08303000       2.05272000      -0.10528072       0.43165408      -0.35684401
O        1.37190000       2.38708000       1.93883000       0.57282930      -0.83680891       0.88105579
O        4.37124000       0.89759000       4.21338000       0.08626580      -0.20976269      -0.97155051
O        2.99824000       3.35526000       4.41078000       0.07561773      -0.31587408      -1.59125228
O        0.12800000       0.18305000       2.07268000      -0.78956909      -2.75664293      -1.90484746
O        4.15936000       2.59596000       1.96587000       0.83358681      -1.18601422       0.77147782
O        5.64035000       3.15107000       4.12720000       0.62190962       1.53961260       0.19887910
O        1.48270000       0.73863000       4.12107000      -1.80578196      -0.44182022       0.26730030
Zn       7.06089000       4.18198000       1.36110000       0.52328507       0.51450578       0.00979007
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.44237927 magmom=10.0004861 free_energy=-91.44267019 stress="-0.06939955653233809 -0.01302212220496783 0.022474562730805767 -0.01302212220496783 -0.04922280571702623 -0.025085208389779044 0.022474562730805767 -0.025085208389779044 -0.03607012620814795" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65835000       1.72456000       3.00873000      -0.14191466      -1.33744611       1.31844981
Cr       4.28147000       4.03774000       3.21659000      -0.73266278       0.45758303      -1.23481575
Cr       1.46409000       0.82382000       0.70911000      -1.35631719      -0.18762581      -1.27429695
Cr       2.85012000       1.62780000       3.23438000      -0.80865833      -0.34953993       0.18571158
O        2.64044000       0.10118000       1.94211000       0.78782344      -0.80320920       1.98556374
O        1.28478000       2.29446000       1.97140000       1.72448149       0.96517992      -0.41496260
O        4.59415000       0.71766000       4.01849000      -3.08405327       0.86247496      -0.21017093
O        2.84594000       3.36315000       4.18738000       1.01117281      -0.65847871      -0.42812540
O        0.08419000       0.02616000       1.86998000       1.59615582       0.99429795       0.67817210
O        4.11160000       2.52632000       2.07954000       0.97886353      -0.87525538       0.36293075
O        5.75519000       3.24397000       4.10530000      -0.99750249       0.32989329      -0.46666160
O        1.26266000       0.62386000       4.17274000       1.06965508       1.78132701       0.20137112
Zn       7.07582000       4.26423000       1.43722000      -0.04704346      -1.17920101      -0.70316588
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.98853075 magmom=10.0001242 free_energy=-90.99150953 stress="-0.10686837183687359 0.004355078684468593 0.00019350002738474612 0.004355078684468593 -0.03446942032047907 0.010752782699698723 0.00019350002738474612 0.010752782699698723 -0.042384927515726735" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62280000       1.72837000       3.02427000       1.74927102      -1.94866708       1.11505966
Cr       4.24762000       4.10228000       3.24197000      -1.00167098      -0.89662094      -2.88165404
Cr       1.53851000       0.78512000       0.64269000      -1.91498604       0.83085788       0.41481099
Cr       2.80237000       1.59747000       3.26701000      -0.04174058       0.04385520      -0.11566856
O        2.65858000       0.06020000       2.08592000       0.52181263      -0.42749353      -1.05573373
O        1.48975000       2.31064000       1.92067000      -1.07409529       0.42748320       0.13544443
O        4.31910000       0.63615000       3.96079000       1.19072912       0.91189700       0.79249442
O        2.80355000       3.32983000       4.02846000       0.41388390       0.83605181       1.08068900
O        0.31130000       0.01207000       1.75864000      -2.22029878      -0.25082364       2.02808644
O        4.20960000       2.33107000       2.20150000      -1.33685630       1.80514779      -1.98054142
O        5.65230000       3.37556000       4.02434000       0.82883564      -1.03770335       1.47631380
O        1.16130000       0.75629000       4.19047000       1.78809005       0.58134681      -0.64351931
Zn       7.10332000       4.28556000       1.47464000       1.09702562      -0.87533115      -0.36578167
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.41128904 magmom=10.0006228 free_energy=-91.41969497 stress="-0.05697115929355097 0.003943821909500179 0.007395448064947822 0.003943821909500179 -0.02052768728679729 -0.0018377988866981226 0.007395448064947822 -0.0018377988866981226 -0.012415591216196582" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68212000       1.67886000       3.07825000      -1.03372485       1.21292448      -0.95541139
Cr       4.20178000       4.11813000       3.13143000       1.34710681      -2.35792743      -0.48562881
Cr       1.47992000       0.78345000       0.56686000      -1.04752100       1.59275214       2.49026165
Cr       2.75813000       1.56337000       3.28094000       2.63802510       1.88031822      -1.73847559
O        2.73662000      -0.01118000       2.01927000      -1.04657096       1.13806523      -0.12960962
O        1.50410000       2.31453000       1.88743000      -0.80647942      -0.29857097       0.83702068
O        4.25310000       0.70759000       4.11908000       1.33729056       0.58117119       0.21024867
O        2.79856000       3.41377000       4.12957000       0.38840312      -1.12527267      -0.82588005
O        0.28770000       0.08258000       1.93417000      -1.56846570       0.15317133      -0.72296699
O        4.17396000       2.45584000       2.10370000       0.12247275       0.06656693       0.89372896
O        5.51823000       3.27015000       4.11745000       0.10365338       0.41341884       0.39361481
O        1.29342000       0.94318000       4.21258000      -1.19399780      -2.30395068       0.92752108
Zn       7.18410000       4.25153000       1.48260000       0.75980800      -0.95266662      -0.89442341
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.86919032 magmom=10.0000314 free_energy=-90.87003121 stress="-0.05470544948174044 -0.023710065842199063 -0.007756188605345552 -0.023710065842199063 -0.09469804622678965 -0.023938514319881407 -0.007756188605345552 -0.023938514319881407 -0.026120496583643574" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70375000       1.71345000       3.12925000      -0.49105093       0.64292009       0.53847115
Cr       4.22212000       4.06282000       3.00393000       0.13833095       3.66262480       3.16823518
Cr       1.38077000       0.85319000       0.57077000       1.11609183      -2.22914808       1.83860951
Cr       2.79863000       1.59734000       3.21188000       0.28441057       0.42816895       0.52019844
O        2.64970000       0.10656000       1.87144000       0.85091673      -0.40984238       1.32968729
O        1.34082000       2.24692000       2.01422000       1.32008618       1.14246056      -0.14750397
O        4.44901000       0.88944000       4.32530000      -2.75829898       0.44256214      -2.06797364
O        2.80599000       3.38163000       4.21727000      -0.22484612       0.25855522      -0.35286391
O        0.04102000       0.20242000       2.02958000       1.21718549      -0.90094648      -1.01839418
O        4.16545000       2.59037000       2.11454000       0.06232129      -3.97491540      -1.21129264
O        5.41985000       3.10079000       4.21393000       0.58719366       1.71618098      -0.43008128
O        1.28503000       0.77076000       4.34482000       0.00143463       0.05254311      -1.55691473
Zn       7.29740000       4.15804000       1.44650000      -2.10377531      -0.83116351      -0.61017721
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.4337559 magmom=10.0000593 free_energy=-91.44446507 stress="-0.04960123775886769 -0.019815501404675098 -0.008358428787528592 -0.019815501404675098 -0.06355156138725751 0.02325169637751838 -0.008358428787528592 0.02325169637751838 -0.02950125617012124" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66516000       1.77265000       3.21415000       0.05363875      -1.69254246      -1.36600549
Cr       4.25333000       4.11169000       3.03233000      -1.18506721      -0.07003540      -0.18700812
Cr       1.33133000       0.84586000       0.65803000       0.55800544       0.03245634      -0.09971901
Cr       2.85854000       1.66519000       3.18707000      -0.87016933      -0.29305974       1.43258226
O        2.65046000       0.13063000       1.98996000       0.59095813      -0.64759457      -0.29265968
O        1.39338000       2.34412000       2.10134000      -0.08985869      -0.60631212      -0.75578426
O        4.26200000       1.01903000       4.22519000       0.74637408      -1.42101608       0.43799845
O        2.81113000       3.37897000       4.16709000      -0.24936568      -0.05153484      -0.72774937
O        0.09753000       0.17578000       1.95104000      -0.32492731      -0.77960669       0.26306255
O        4.21331000       2.30862000       2.06349000       0.34635954       1.62586714       0.23268056
O        5.44721000       3.31797000       4.14735000       1.38968477       0.18808038       0.67564075
O        1.24065000       0.58237000       4.17762000      -0.01782881       2.20213388       0.56019641
Zn       7.30502000       4.03166000       1.38211000      -0.94780368       1.51316417      -0.17323505
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.25120124 magmom=10.0001473 free_energy=-91.25590704 stress="-0.045571860088398065 -0.010189360441327943 -0.021612094309995816 -0.010189360441327943 -0.021563310493664146 0.0436246477464515 -0.021612094309995816 0.0436246477464515 -0.03220624818144894" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59328000       1.78503000       3.23370000       1.56883966       0.33957739      -0.40797538
Cr       4.22803000       4.12012000       3.08897000       0.91630601       0.40761701      -0.29338477
Cr       1.33501000       0.81867000       0.71678000       1.57850480       0.13571295      -0.66652417
Cr       2.88341000       1.72748000       3.22571000      -1.58606951      -2.13028225       0.19621907
O        2.75038000       0.03810000       2.03701000      -0.17926198       0.43360690      -0.85801740
O        1.43885000       2.27592000       2.04496000      -0.49584289       0.01729704      -0.23556366
O        4.24621000       0.83466000       4.26288000       0.59051624       1.27526772      -0.30830847
O        2.78829000       3.47752000       4.07841000       0.39884755      -1.09126234       0.18564370
O        0.17572000       0.04232000       1.92234000      -1.47335825      -0.23545906       0.41164840
O        4.33544000       2.29279000       2.05286000      -1.16964831       1.32126222       0.29123976
O        5.70739000       3.53893000       4.10640000      -0.21459829      -2.18504234      -0.16209000
O        1.14852000       0.75947000       4.05766000       0.83779618       0.19385801       1.58553172
Zn       7.24333000       3.98667000       1.30785000      -0.77203121       1.51784675       0.26158119
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.95329681 magmom=10.000787 free_energy=-90.95510951 stress="-0.01724072705929726 0.011633502291834217 -0.026574205032863753 0.011633502291834217 -0.05394251456299867 -0.009197540794623484 -0.026574205032863753 -0.009197540794623484 -0.017835853918359713" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55154000       1.80845000       3.22434000       2.60816217      -3.36324064      -1.53107773
Cr       4.24763000       4.08618000       3.11663000       0.38280748       3.83064438      -0.05367218
Cr       1.41757000       0.78011000       0.71734000       0.38861170      -0.92718588       0.50266057
Cr       2.89182000       1.70935000       3.25959000      -2.15607641      -1.39371754      -0.29289926
O        2.76946000       0.05072000       1.93863000       0.05597596       0.22478232       0.70408203
O        1.37778000       2.13641000       2.00747000       0.00963689       1.93645280       0.70713785
O        4.41750000       0.80820000       4.34198000      -1.53457223       1.97079350      -1.96204365
O        2.81858000       3.47835000       4.14382000       0.76603109      -1.41132479       0.07718885
O        0.11474000      -0.08137000       1.95690000      -0.00894769       1.31571641      -0.34128286
O        4.24977000       2.60025000       2.05708000      -0.36172421      -2.00320873       0.43318571
O        5.83854000       3.35289000       3.99760000      -0.82846599       1.34446378       0.87322875
O        1.22610000       0.96861000       4.22281000       0.50583090      -1.56525196       0.08887553
Zn       7.13436000       4.02681000       1.24053000       0.17273036       0.04107635       0.79461640
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.49124002 magmom=10.0001173 free_energy=-91.49443517 stress="-0.027050101491532138 -0.00018120624544816727 0.011579745971287614 -0.00018120624544816727 -0.022364192458449835 -6.575076594701488e-05 0.011579745971287614 -6.575076594701488e-05 -0.02038952652653762" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59436000       1.69603000       3.13977000       1.76977197       0.39732788      -0.91481755
Cr       4.29303000       4.17387000       3.12505000      -0.95869174      -0.52987739       0.53666965
Cr       1.50805000       0.71977000       0.71339000      -1.59057983       2.32168761       0.14991514
Cr       2.86654000       1.63812000       3.27085000      -1.36146831       1.37292956      -0.25006416
O        2.74606000       0.12643000       1.98305000       0.73211270      -0.54766415       0.94463570
O        1.34103000       2.31249000       2.05918000       0.37312666      -0.37580037      -0.52393974
O        4.39135000       1.02333000       4.24290000       0.07706051      -1.73634949       0.40240559
O        2.98791000       3.28584000       4.30192000       0.41719794       0.86091275      -0.93254735
O        0.13989000       0.06416000       1.97396000      -0.75744512       0.44409874       0.02274174
O        4.07177000       2.64922000       2.07847000       1.26431124      -1.49921376       0.74245479
O        5.72972000       3.32515000       4.00999000       0.39829936       0.34461053       0.19737743
O        1.39040000       0.84959000       4.34432000      -1.40600408      -0.97168069      -1.16437263
Zn       7.01588000       4.07227000       1.21512000       1.04230870      -0.08098122       0.78954138
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.66014282 magmom=9.99859 free_energy=-90.67064374 stress="-0.06228531980461165 -0.005110068861142129 0.0350738702902436 -0.005110068861142129 -0.06808842468661742 -0.01958316982826367 0.0350738702902436 -0.01958316982826367 -0.06647911789326742" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66548000       1.60732000       3.00322000      -1.48940465       2.59389756       2.88669647
Cr       4.29575000       4.24395000       3.15732000      -0.66223825      -4.17967776      -1.13645571
Cr       1.52717000       0.76385000       0.69531000      -1.67671090       1.61893578       0.40554383
Cr       2.80553000       1.64024000       3.27766000       1.09385394       1.68318399       1.68472409
O        2.77023000       0.14166000       2.10569000      -0.15934256      -0.09151871      -0.93145276
O        1.40545000       2.38968000       2.04743000       0.45411699      -0.57963482       0.00780788
O        4.39686000       0.90427000       4.26572000       0.90973559      -0.60913509      -0.61429915
O        3.14426000       3.29434000       4.40025000      -1.22172465      -0.21852208      -0.55348280
O        0.14792000       0.23017000       1.92053000      -0.51263714      -3.22273407      -1.06760211
O        4.17335000       2.40447000       2.24002000       0.22858966       1.20241906      -0.94480213
O        5.63277000       3.42893000       4.04721000       1.80019276      -1.28835093       0.02506703
O        1.30411000       0.60140000       4.28760000       0.39203000       3.09223246       0.08738777
Zn       6.94720000       4.10938000       1.22855000       0.84353922      -0.00109537       0.15086758
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.50184239 magmom=10.0005037 free_energy=-91.50321872 stress="-0.07490837429650753 0.013732916904637935 -0.0049429588643264775 0.013732916904637935 -0.022595726251406306 0.023732558468500156 -0.0049429588643264775 0.023732558468500156 -0.02907732461901619" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69247000       1.63618000       3.01050000       1.39652053      -0.66418527       0.06402106
Cr       4.27908000       4.11495000       3.15533000       0.28092562       0.81478332      -1.25978639
Cr       1.46264000       0.88186000       0.68142000       0.76837276      -2.38384764       1.33791254
Cr       2.79406000       1.69723000       3.36581000       0.96258887      -0.85868968       0.15524076
O        2.70944000       0.16549000       2.06181000       0.13032281      -0.03853330       0.25912730
O        1.53975000       2.30376000       2.01608000      -1.37356757       0.52967106      -0.12795383
O        4.54594000       0.66530000       4.21555000      -2.71700304       2.16596745      -1.42574892
O        3.02711000       3.38444000       4.37968000      -0.08869724      -0.46889585       0.04981673
O        0.11739000      -0.03106000       1.76460000       0.14481463       1.07499858       1.41218446
O        4.29092000       2.40532000       2.27001000      -1.31178814       0.53527660      -0.65975617
O        5.76806000       3.29349000       4.00874000      -0.14663203      -0.46371029       0.66368712
O        1.23539000       0.83132000       4.24683000       0.83974567      -0.30335299      -0.39965299
Zn       6.93604000       4.14206000       1.25122000       1.11439714       0.06051802      -0.06909167
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.02541947 magmom=10.0003826 free_energy=-91.03018638 stress="-0.03415192951241447 0.01820186727942548 0.007584937997617299 0.01820186727942548 -0.05053858208189877 -0.01325258799457324 0.007584937997617299 -0.01325258799457324 -0.03125849113001862" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76642000       1.62922000       3.06386000      -1.62623654      -0.51663321      -1.21722068
Cr       4.26597000       3.97804000       3.10260000       0.64772433       2.31129819      -0.47025364
Cr       1.40239000       0.89548000       0.71608000       0.31279457      -0.96722194      -0.01268390
Cr       2.85737000       1.73150000       3.43477000       0.22314115      -0.35893274      -1.85106106
O        2.63557000       0.15471000       2.07255000       0.71672493      -0.55275949       0.13752203
O        1.46177000       2.30759000       1.98172000      -0.78849492       1.25272628       0.25816299
O        4.37336000       0.77026000       3.99083000       0.73259332       0.06508403       1.05589044
O        2.90265000       3.41749000       4.28837000       0.69835002      -0.01331137      -0.39537930
O        0.17548000      -0.12061000       1.87235000      -0.83391360       1.63014148       0.34535925
O        4.16979000       2.55343000       2.10220000       0.93671934      -1.73082795      -0.41235082
O        5.78229000       3.14499000       4.00042000      -1.10603778       1.58667422       1.08064790
O        1.33598000       0.97566000       4.20697000      -0.64633445      -2.71535658       1.05432565
Zn       6.98241000       4.17301000       1.27790000       0.73296963       0.00911907       0.42704114
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.16900983 magmom=10.0006553 free_energy=-91.17066917 stress="-0.04272315044506234 -0.005243387546003069 0.019216115583203998 -0.005243387546003069 -0.04826411793562979 0.0030295269741087466 0.019216115583203998 0.0030295269741087466 -0.015515609295052323" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77324000       1.62408000       3.06028000      -1.95640619       0.85751919       2.01100293
Cr       4.27448000       3.95479000       3.05133000       0.18996494       2.91819363       0.53774051
Cr       1.37293000       0.83812000       0.73004000       0.95567145       0.92530294      -0.39228106
Cr       2.91962000       1.76438000       3.35910000      -1.90271955      -2.24617428      -1.00092149
O        2.65801000       0.07435000       2.04811000      -0.24944492       0.69985405       0.11839555
O        1.27972000       2.42227000       1.95675000       1.88287514      -0.71835796       0.15325202
O        4.30106000       0.86420000       4.09284000       1.05988820      -0.40828996       0.69915226
O        2.87923000       3.44219000       4.19294000      -0.61373374      -0.96577479      -0.84949718
O        0.18527000       0.10995000       2.04315000      -1.25148336      -2.33565233      -1.86311036
O        4.22032000       2.37384000       1.96258000      -0.03758088       0.52596135       1.81237665
O        5.52907000       3.27918000       4.09666000       1.26360600      -0.67230584      -0.13857710
O        1.29739000       0.64577000       4.31667000       0.13201195       0.76969737      -1.49532549
Zn       7.06327000       4.21303000       1.32306000       0.52735096       0.65002663       0.40779277
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.11212642 magmom=9.9992511 free_energy=-91.12234039 stress="-0.08168420101814533 -0.012669928986895377 -0.020632734793929155 -0.012669928986895377 -0.05629093348957199 -0.0005935215866058405 -0.020632734793929155 -0.0005935215866058405 -0.03266392452029968" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69415000       1.68923000       3.13862000       1.52406069      -1.75176821       1.11888569
Cr       4.25753000       3.99907000       3.03325000      -0.70157329       1.53411638       0.35039175
Cr       1.39977000       0.81808000       0.69181000      -0.19818381      -0.84060768      -0.18516779
Cr       2.89870000       1.73799000       3.18486000      -1.94620887      -2.67767729       1.27238260
O        2.64855000       0.10329000       2.02314000       0.31315075      -0.41495038      -0.01818903
O        1.39480000       2.35413000       1.98571000       0.74822728      -0.18048122       0.26017419
O        4.41369000       0.84806000       4.39003000      -1.34961956       0.89986710      -1.74569135
O        2.76460000       3.35794000       4.13377000       0.23019751       0.38141519       0.24704560
O        0.05775000       0.09181000       1.97765000       1.80438251      -0.04777974      -0.04417934
O        4.30828000       2.23636000       2.08858000      -1.02241672       1.83941989      -0.92990503
O        5.48029000       3.29145000       4.15150000       0.96423336      -0.49057682      -0.27452411
O        1.19621000       0.45840000       4.17844000       0.97532411       2.62136760       0.23927054
Zn       7.15594000       4.27802000       1.39048000      -1.34157394      -0.87234481      -0.29049371
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.19488018 magmom=9.9997524 free_energy=-91.19778661 stress="-0.08330573932189536 -0.004555405087833373 -0.025272687002374214 -0.004555405087833373 -0.061064799517014656 0.00694726882510755 -0.025272687002374214 0.00694726882510755 -0.05114698816980766" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62159000       1.71811000       3.27954000       1.20355504       0.30509721      -2.90355639
Cr       4.17027000       4.03527000       3.05241000       1.47379563       0.10578271       0.16695091
Cr       1.42193000       0.76859000       0.62731000       0.22802268       0.68866575       0.44256648
Cr       2.84024000       1.62654000       3.10131000       0.64471715      -0.77401587       2.86029515
O        2.70384000       0.04241000       2.00630000       0.36337736      -0.44832985      -0.53373650
O        1.56524000       2.25467000       2.01587000      -2.37713485       1.49516466      -1.81992765
O        4.37492000       0.94916000       4.34742000      -0.79767040      -0.79143474      -0.28022989
O        2.73729000       3.35901000       4.16534000       0.81027848      -0.18029883      -0.45354191
O        0.25682000       0.05824000       1.90460000      -2.33470985       0.10585668      -0.09835480
O        4.30544000       2.37185000       2.07051000      -0.00067904      -0.41816250       0.22049476
O        5.65639000       3.21958000       4.13687000      -0.01433627       1.59715819       0.96357970
O        1.21994000       0.72480000       4.01399000       0.73999227      -0.44231204       1.84610509
Zn       7.17591000       4.29594000       1.44646000       0.06079179      -1.24317135      -0.41064494
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.34290154 magmom=10.0011881 free_energy=-91.3429695 stress="-0.040808234991815955 -0.006486549145131554 0.004297506186653751 -0.006486549145131554 -0.031147569963342708 -0.0016699962883392988 0.004297506186653751 -0.0016699962883392988 -0.0047551608487433" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58965000       1.76459000       3.28843000       2.16529361       0.47220040      -2.10384084
Cr       4.14941000       4.02504000       3.08056000       2.22523270       2.27400751      -0.07545643
Cr       1.45311000       0.76142000       0.60310000       0.08672988       1.45010034       1.83958025
Cr       2.83410000       1.54842000       3.14350000      -1.01577346       1.01740991      -0.83830863
O        2.72437000      -0.03912000       1.94031000      -0.86843640       1.13112347       0.45848275
O        1.37739000       2.32431000       1.83052000       0.32491416      -0.72152033       1.66671626
O        4.29459000       0.85676000       4.20850000       0.83829863      -0.02045290      -0.76803727
O        2.87538000       3.36645000       4.13306000      -0.29929280      -1.29419916      -0.69092975
O        0.24196000       0.08584000       1.89976000      -1.06724301       0.05463469       0.96142776
O        4.26587000       2.53070000       2.04351000      -0.40270970      -1.59333471       0.86852551
O        5.73543000       3.38528000       4.14186000      -1.07755179      -0.29570385      -0.96817692
O        1.35217000       0.89228000       4.17610000      -1.36035835      -1.56535342       0.35776123
Zn       7.18642000       4.23150000       1.47301000       0.45089655      -0.90891196      -0.70774391
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.02831786 magmom=9.9998949 free_energy=-91.02855046 stress="-0.06848115275531551 0.009267142084863457 -0.011974515955937735 0.009267142084863457 -0.048361980535772904 -0.004191289495066385 -0.011974515955937735 -0.004191289495066385 -0.03872256421955649" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64544000       1.85551000       3.15307000      -0.73662150      -3.94611203       0.98699902
Cr       4.25786000       4.10640000       3.10250000      -3.90539929       1.08490719      -0.05177503
Cr       1.46585000       0.84277000       0.65462000      -2.57708061      -1.22486757      -1.03917347
Cr       2.81055000       1.54790000       3.16976000       0.16706755       0.89075739       1.42473177
O        2.58444000       0.09917000       1.92897000       2.06296169      -1.51589675       0.57196948
O        1.20964000       2.26256000       1.91345000       1.73380770       1.32357370       0.44800704
O        4.38071000       0.64003000       4.02999000       0.15060906       1.77844492      -0.51453972
O        2.93236000       3.26098000       4.10757000       0.00394489       1.20206831       0.40102878
O        0.07372000       0.15169000       2.01957000       0.81754902      -0.41112665      -0.75245259
O        4.17219000       2.44946000       2.16870000       0.09258416       0.39005736      -1.22729448
O        5.59936000       3.46770000       3.99563000       2.32616014      -0.87956282       2.33491084
O        1.28292000       0.77821000       4.38278000       0.47238194       0.50900782      -2.11243519
Zn       7.21902000       4.10185000       1.45900000      -0.60796474       0.79874914      -0.46997645
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.36025395 magmom=9.9996095 free_energy=-91.36372815 stress="-0.049126627874958445 -0.006365059774064081 0.01573692352183398 -0.006365059774064081 -0.043717273370913495 0.015467196324226879 0.01573692352183398 0.015467196324226879 -0.036546610754289194" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65251000       1.78521000       3.05825000      -1.16537538       0.31421402       1.38987357
Cr       4.25313000       4.26179000       3.13386000       0.13404159      -4.28504486      -0.83064786
Cr       1.36080000       0.87030000       0.65484000       0.77969894      -1.51664227       0.11815529
Cr       2.77759000       1.57996000       3.28416000       1.85782857       0.85687967      -0.06693067
O        2.74397000       0.06629000       1.91282000      -0.85828501       0.04654071       0.90078027
O        1.39818000       2.31376000       2.02908000       0.04071503      -1.07486688       0.01884500
O        4.48697000       0.69816000       3.90279000      -1.89837673       0.47411817       1.33114918
O        2.92169000       3.33786000       4.21585000       0.06639486       0.27817491      -0.41664223
O        0.13240000       0.16913000       1.97589000      -0.25556956      -0.64218476      -1.10615911
O        4.10678000       2.40132000       2.16919000       0.70982914       1.54162588      -0.19460050
O        5.67875000       3.32079000       4.13806000      -0.33227674      -0.42247679      -0.82534061
O        1.19910000       0.69366000       4.23611000       1.01163968       2.09421083       0.24362612
Zn       7.22106000       4.01342000       1.41021000      -0.09026439       2.33545137      -0.56210845
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.20816543 magmom=10.0003295 free_energy=-91.20818672 stress="-0.05951591691082552 -0.012543405957306552 0.0068477400041712065 -0.012543405957306552 -0.07241525873225375 0.008597728696803614 0.0068477400041712065 0.008597728696803614 -0.04397603095395261" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57936000       1.74138000       3.03815000       1.62354270      -0.75371571      -0.65062689
Cr       4.26573000       4.23039000       3.12984000       0.87058466      -1.11719580      -0.56160935
Cr       1.31249000       0.80747000       0.61129000       2.64561335       1.86090880       0.56114448
Cr       2.81302000       1.62871000       3.37559000       0.46104155       0.78987606      -1.04514977
O        2.79907000       0.04295000       2.03335000      -0.12332610       0.62827948      -0.10986988
O        1.61913000       2.21726000       2.03853000      -2.47970631       0.62872979      -0.88122914
O        4.34172000       0.81870000       4.15799000       0.26825706      -0.22215569       0.61526592
O        2.90332000       3.49431000       4.29267000       0.08973914      -1.96280596      -1.10807347
O        0.19430000       0.06972000       1.79935000      -1.95604696      -0.06425561       1.94907022
O        4.20123000       2.58140000       2.18682000      -0.21050650      -1.07260368      -0.27085255
O        5.69532000       3.12314000       4.12754000      -0.54736971       1.93882941      -0.04789622
O        1.20562000       0.87953000       4.12749000      -0.19878193      -0.84194398       0.98912536
Zn       7.20804000       4.02913000       1.34631000      -0.44304093       0.18805290       0.56070129
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.30584889 magmom=9.9998428 free_energy=-91.30917069 stress="-0.03308194875764349 0.010562046911875648 -0.016046700767086867 0.010562046911875648 -0.06275939464139259 -0.015505721770921502 -0.016046700767086867 -0.015505721770921502 -0.019311842644758184" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58016000       1.66076000       3.00472000       2.13726519      -0.65036309       0.97007667
Cr       4.33523000       4.13659000       3.10126000      -1.15117496       2.09002588       0.67025267
Cr       1.39240000       0.81985000       0.60317000       0.30637110      -0.28931720       1.65796564
Cr       2.88087000       1.69310000       3.37293000      -1.58076945      -0.46458857      -0.99343543
O        2.75944000       0.11199000       2.15420000       0.44823319       0.16556867      -1.51299076
O        1.40143000       2.18693000       1.97240000       0.53775870       1.28532940       0.67810423
O        4.23413000       0.87767000       4.52557000       0.01655743       0.56956775      -2.16928458
O        2.90813000       3.38898000       4.17691000      -0.08438695       1.11873225       0.29952960
O        0.08143000       0.01963000       1.92781000       0.65334646       0.02912719      -0.02031556
O        4.23935000       2.62873000       2.14636000      -1.40989975      -1.94578314      -1.16053255
O        5.57372000       3.29335000       4.02827000       0.73049075      -0.22815331       1.50687476
O        1.21901000       0.91760000       4.21643000      -0.14715759      -1.44870122       0.03936541
Zn       7.16752000       4.05837000       1.31019000      -0.45663411      -0.23144461       0.03438991
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.42958063 magmom=10.000759 free_energy=-91.43499079 stress="-0.016336614128678716 -0.0009814577366725236 0.0030671182291664607 -0.0009814577366725236 -0.03468738661424862 0.00918654759963403 0.0030671182291664607 0.00918654759963403 -0.017527543315404244" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.61914000       1.56149000       3.04496000      -0.61841025       2.15189451       1.86259450
Cr       4.33674000       4.13484000       3.08054000      -0.55144513      -0.55145063       0.46818875
Cr       1.47141000       0.85240000       0.68387000      -1.38856745       0.25797188       1.19459002
Cr       2.90876000       1.71690000       3.32539000      -1.72335116       0.02531514      -0.07781754
O        2.76161000       0.18550000       2.00171000      -0.43089568      -0.67904459       0.58708021
O        1.23920000       2.33531000       2.03630000       1.96907112      -0.40075814       0.06201914
O        4.24158000       0.99799000       4.42020000       0.75714463      -0.42309652      -1.46480380
O        2.87444000       3.43643000       4.15139000       0.43171975      -0.29782797      -0.64007253
O        0.10362000       0.04522000       2.05484000       0.23657995      -1.56309114      -2.01363347
O        4.16209000       2.36498000       2.02325000       0.29012926       1.19174181       1.46900232
O        5.61408000       3.39311000       4.12566000       0.02842083      -0.75571922      -1.40288323
O        1.22592000       0.72211000       4.25592000       0.76077814       0.53642538      -0.95631021
Zn       7.09782000       4.08024000       1.28756000       0.23882601       0.50763948       0.91204583
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.44530051 magmom=10.0006107 free_energy=-91.44533905 stress="-0.08740684993897523 -0.008603682740743687 -0.003672955467956857 -0.008603682740743687 -0.050734084953388436 0.03587277864615312 -0.003672955467956857 0.03587277864615312 -0.06061841010481434" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60360000       1.59670000       3.16182000       4.04249756       0.60228770      -2.81981135
Cr       4.29781000       4.06278000       3.08083000      -0.76440568      -0.04409108       0.51452687
Cr       1.47351000       0.90685000       0.78814000      -0.82294222       0.49364805      -1.96706934
Cr       2.85837000       1.72920000       3.24920000      -1.86589217      -0.99857399       0.98187064
O        2.70214000       0.14876000       1.91103000       1.07692606      -1.07463179       2.09552585
O        1.41595000       2.36386000       2.13977000      -0.54551059       0.21414167      -1.18143930
O        4.41932000       0.95404000       4.12962000      -2.48517942      -1.92167262       3.05207960
O        2.87761000       3.54904000       4.19522000       0.71382356      -1.77690807      -1.36478653
O        0.19963000       0.00225000       1.91584000      -1.19830099       0.41493771       0.08979838
O        4.22351000       2.29406000       2.11493000       0.39518218       1.85778471      -0.73310363
O        5.72321000       3.27109000       4.00273000      -0.21749122       0.21687346       0.47190374
O        1.29512000       0.60965000       4.14331000       0.57269716       1.82860591       0.82927095
Zn       7.02442000       4.12691000       1.29852000       1.09859578       0.18759835       0.03123412
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.74585057 magmom=10.0003786 free_energy=-90.7489545 stress="-0.05503632210409546 0.00989409511673234 -0.006080963904675647 0.00989409511673234 -0.05999284567141276 -0.016302801252309974 -0.006080963904675647 -0.016302801252309974 -0.04980093815759167" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71463000       1.65236000       3.17441000      -0.79628238      -2.81002236      -1.40974917
Cr       4.21866000       3.96316000       3.09918000       1.63431732       3.07278498      -0.10045589
Cr       1.43593000       0.94340000       0.77534000       1.56421104      -2.43196491      -1.21073351
Cr       2.76706000       1.72497000       3.21003000       2.36592882      -1.39865766       0.87561254
O        2.71246000       0.01880000       2.12934000      -0.43785808       1.32206544      -0.99873797
O        1.50883000       2.38006000       1.97153000      -1.05587253       0.40007752       0.29128605
O        4.38582000       0.63719000       4.29255000      -0.08201422       2.56987034      -2.02281846
O        2.94772000       3.41284000       4.20523000      -0.65601010      -0.21603232       0.54772336
O        0.16228000       0.04540000       1.77148000      -0.70135096      -0.37410161       2.01430855
O        4.36679000       2.48594000       2.10918000      -1.07776658      -1.35658683      -0.59881093
O        5.75548000       3.22519000       3.97103000      -0.58051382       1.74709416       2.05671115
O        1.41483000       0.77439000       4.12210000      -1.32848496      -0.94166926       1.15727450
Zn       7.00424000       4.18827000       1.31036000       1.15169644       0.41714251      -0.60161024
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.2918761 magmom=10.0014424 free_energy=-91.29665509 stress="-0.015454065630814627 -0.0019502642276978106 0.0031125892896314566 -0.0019502642276978106 -0.02757104715954672 -0.024641493614035392 0.0031125892896314566 -0.024641493614035392 -0.019924710462982685" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79372000       1.60312000       3.12054000      -2.15372105       2.57788222      -0.13525698
Cr       4.18674000       3.97581000       3.10626000       1.42443888       1.39756071       1.43648582
Cr       1.44498000       0.85170000       0.66663000      -0.45506708      -0.78940385       0.80491058
Cr       2.82498000       1.66397000       3.22401000       0.69526930      -0.32861316       0.80096753
O        2.63726000       0.10334000       2.18989000       0.31893793      -0.46986512      -2.12709466
O        1.39965000       2.38964000       1.83805000       0.51056445      -0.51984376       1.93128264
O        4.38070000       0.74945000       4.19295000       0.22197114       0.81875839      -0.70495384
O        2.94811000       3.26845000       4.34186000      -0.09032647       0.67134360      -0.99253578
O        0.11862000       0.10192000       1.97905000       0.39784565      -1.09824131      -0.66966077
O        4.33951000       2.46305000       2.06296000      -0.99722194      -0.66963495       0.95215519
O        5.61780000       3.36895000       4.16511000      -0.03409679      -0.59876499      -2.31821891
O        1.31282000       0.82172000       4.28694000       0.15810589      -1.00167362      -0.37718258
Zn       7.03575000       4.26863000       1.30436000       0.00330010       0.01049581       1.39910175
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.68395557 magmom=10.0002591 free_energy=-90.69206475 stress="-0.11867314862269147 0.0048363771692854305 0.006991352572856118 0.0048363771692854305 -0.06308579682028526 0.01337260124249093 0.006991352572856118 0.01337260124249093 -0.049305212468120925" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78318000       1.68553000       3.07201000      -0.75023870       0.50473910       0.81541416
Cr       4.18852000       4.01666000       3.15142000      -0.14761850       1.71178839      -1.17542430
Cr       1.42769000       0.72916000       0.58134000      -2.38726672       2.47709392       2.72563578
Cr       2.91308000       1.63577000       3.26349000      -2.60595785      -1.02502338       0.09949896
O        2.60458000       0.14018000       1.94998000       0.99821932      -0.97795989       1.42684844
O        1.37685000       2.27944000       2.02736000       1.22134536       1.29114032      -1.07129645
O        4.44958000       0.96058000       4.03502000      -0.33456289      -2.75569007       2.51791242
O        2.89908000       3.26926000       4.38280000       0.01266158      -1.37989547      -1.91899330
O        0.16075000       0.03514000       2.08326000      -1.31488019      -0.25646490      -1.93126178
O        4.21652000       2.34415000       2.17757000       0.32274702       1.45438392      -1.58852978
O        5.52130000       3.29733000       4.02840000       2.60513230      -0.46517288       1.95655903
O        1.18738000       0.70841000       4.36855000       1.84875230       0.35565946      -1.80690553
Zn       7.06922000       4.34726000       1.34441000       0.53166697      -0.93459852      -0.04945764
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.27737075 magmom=10.0000051 free_energy=-91.27856884 stress="-0.07046790603749148 0.0021026762195031027 0.005113430918689386 0.0021026762195031027 -0.03768326289760326 -0.021120979260765407 0.005113430918689386 -0.021120979260765407 -0.018390204093283947" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74399000       1.80648000       3.06447000       0.30575767      -1.85662385      -0.18340037
Cr       4.17428000       4.07970000       3.15843000       1.64592455      -1.16376157      -2.08601198
Cr       1.33509000       0.70110000       0.61075000       2.13551162      -0.29715051       1.33636149
Cr       2.87611000       1.60516000       3.30842000      -0.50038300      -1.60453230      -1.07802401
O        2.65586000       0.03239000       1.92988000      -0.49710892       0.48304802       1.01021793
O        1.50581000       2.34274000       2.03241000      -0.77181297      -0.70824613      -0.52711862
O        4.45319000       0.74139000       4.26630000      -1.42275969       1.71922386      -2.03545815
O        2.81046000       3.22933000       4.19655000       0.27815143       1.61790593       1.06508155
O        0.14419000      -0.05746000       1.84407000       0.80934579       1.44259102       1.42367399
O        4.21871000       2.42099000       2.12149000       0.50907634      -0.52450906       0.52834062
O        5.74297000       3.21506000       4.11062000      -0.90912447       1.28688753       0.26194918
O        1.28843000       0.64455000       4.14124000      -0.58829249       1.26789417       0.87588304
Zn       7.11598000       4.36151000       1.38614000      -0.99428586      -1.66272711      -0.59149467
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.06320836 magmom=10.0002044 free_energy=-91.06877826 stress="-0.06914455518311356 -0.01914537341375241 0.020183288771155185 -0.01914537341375241 -0.036486310972888215 -0.0061059180448627855 0.020183288771155185 -0.0061059180448627855 -0.04243912296388941" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70985000       1.83531000       3.07235000       1.29429233      -1.72497617       0.93442941
Cr       4.23978000       4.05664000       3.08230000      -0.39395200      -0.12843155       1.66805435
Cr       1.34984000       0.70621000       0.66986000       0.88077406       2.47023250      -1.35299049
Cr       2.82021000       1.53551000       3.28201000       0.92923819       1.92933467      -0.25935978
O        2.65732000      -0.00014000       2.11475000       1.65909027       0.74098725      -2.34095023
O        1.50517000       2.30260000       1.93932000      -0.29367675       0.22434495       0.21645914
O        4.26525000       0.70944000       4.26180000       1.25513674       1.08281820      -0.34036892
O        2.79555000       3.42670000       4.16088000       0.61649244      -1.78543861      -0.16871183
O        0.21680000       0.06975000       1.91582000      -2.19767078      -0.37491794       0.94562372
O        4.32945000       2.49572000       2.10987000      -1.50163258      -1.06037373      -0.90349274
O        5.74092000       3.34288000       4.17796000      -0.78344646      -0.03116333      -0.72757514
O        1.30689000       0.74617000       3.99754000      -1.56975341      -0.40619487       2.25879286
Zn       7.12433000       4.27999000       1.40575000       0.10510796      -0.93622138       0.07008965
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.14653534 magmom=10.0019469 free_energy=-91.15295801 stress="-0.051017112600973 0.014175368623628838 -0.029787285016161433 0.014175368623628838 -0.0597377222882018 -0.007331374804442534 -0.029787285016161433 -0.007331374804442534 -0.029909409161190028" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70542000       1.77381000       3.12992000      -1.44565941      -1.04060557       0.08838901
Cr       4.29985000       4.00242000       3.05614000      -3.02063330       2.55937429      -0.22409489
Cr       1.43523000       0.84577000       0.65713000      -1.46123055      -0.66031125       0.48931257
Cr       2.82445000       1.56581000       3.21680000      -0.23649518       1.67831861       0.23435235
O        2.79558000       0.09486000       1.98328000      -1.87990621      -0.35068826      -0.18974142
O        1.37211000       2.27212000       1.92275000       0.60543495       0.99121491       0.97972562
O        4.26436000       0.92179000       4.16299000       1.38391908      -0.30776312       0.69666758
O        2.92343000       3.43343000       4.14052000      -0.28385125      -1.31685033      -0.74814917
O        0.03513000       0.14780000       2.16912000       1.27051402      -1.32175258      -2.63642519
O        4.24634000       2.42434000       2.03515000      -0.58524448       0.29832878       0.53198929
O        5.54209000       3.41332000       4.07776000       2.50558683      -0.57654834       1.66350958
O        1.12360000       0.83710000       4.25416000       2.26670630      -0.11767187      -0.46336163
Zn       7.13476000       4.12642000       1.42616000       0.88085921       0.16495474      -0.42217372
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.18548472 magmom=10.0003374 free_energy=-91.18596361 stress="-0.05570722623916097 -0.014119371463992843 0.0055665513927838734 -0.014119371463992843 -0.05641591749408207 0.03483130969801254 0.0055665513927838734 0.03483130969801254 -0.020533685951286105" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64817000       1.68504000       3.16961000       0.53518701       0.60096999      -0.37614511
Cr       4.24524000       4.04431000       3.02942000       0.22601693       1.30315784       1.69088203
Cr       1.43708000       0.95116000       0.65153000      -0.67023863      -2.50103316       1.15604304
Cr       2.82931000       1.67738000       3.17468000      -1.12669538      -1.74548849       1.26007736
O        2.64664000       0.13493000       1.82377000       1.14153541      -1.46558955       2.21473625
O        1.33501000       2.30407000       2.05377000       0.28043038      -0.36132398       0.23262085
O        4.44374000       1.00115000       4.25726000      -2.31651392      -0.35814111      -0.91118318
O        2.95197000       3.30891000       4.13457000      -0.13312912       1.59814968      -0.03218889
O        0.10577000       0.08551000       2.02007000       0.03040642       0.19326756      -0.60667508
O        4.09948000       2.43060000       2.04847000       1.84473659       0.45365795       0.15551861
O        5.64741000       3.34130000       4.15468000      -0.00520865       0.10264309      -1.68268270
O        1.25317000       0.86058000       4.38986000       0.56875664      -0.04440267      -2.42854686
Zn       7.17419000       4.01021000       1.42034000      -0.37528368       2.22413285      -0.67245632
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.33580512 magmom=9.9993151 free_energy=-91.33645724 stress="-0.044493204565926966 -0.012117710899005525 -0.008831943823356033 -0.012117710899005525 -0.05634901756644083 0.015837867324096706 -0.008831943823356033 0.015837867324096706 -0.036125214217081654" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59074000       1.65611000       3.18351000       0.50636526      -0.38433494      -0.49214318
Cr       4.21455000       4.12294000       3.05511000       0.85931344       0.86862988       1.23748960
Cr       1.41538000       0.90904000       0.67459000       1.39198898      -0.70824514       0.41928089
Cr       2.81938000       1.72702000       3.21365000       0.59404564      -1.24038664       1.00878707
O        2.64971000       0.00382000       1.99602000       2.06952921       0.88128490      -0.62662120
O        1.38939000       2.25504000       2.12696000      -0.38231861       1.03847298      -1.75572819
O        4.27919000       0.89112000       4.35049000       0.59820973       0.71929927      -1.81868964
O        2.87264000       3.47583000       4.21705000       0.53353683      -0.30883030      -1.19326692
O        0.22054000       0.06386000       1.79528000      -2.27531563      -0.51619531       1.58935828
O        4.26004000       2.53380000       2.13067000      -0.73077418      -1.37393907      -0.46550719
O        5.71988000       3.24337000       4.00649000      -0.57335669       0.91267782       1.16912191
O        1.40722000       0.80971000       4.11054000      -2.09162225      -1.03587279       1.47303508
Zn       7.19224000       4.01132000       1.37597000      -0.49960173       1.14743932      -0.54511650
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.18641737 magmom=9.99925 free_energy=-91.18844143 stress="-0.0265054575124156 8.196557626363786e-05 -0.02220808177954409 8.196557626363786e-05 -0.07554932208382903 -0.015304557638443354 -0.02220808177954409 -0.015304557638443354 -0.04132748310041999" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.53509000       1.61687000       3.16658000       1.48280649       0.18380638      -0.79489939
Cr       4.24944000       4.16702000       3.10838000       0.93439941      -1.14937688      -2.10054264
Cr       1.42555000       0.82421000       0.70306000       0.00045324       1.12324148       1.16362329
Cr       2.87724000       1.71963000       3.31133000      -1.78418435      -0.17478664      -1.07833335
O        2.90695000       0.07951000       2.11573000      -1.89823136       0.63666247      -0.82512390
O        1.43285000       2.28412000       1.95290000       0.05307141      -0.34076779       1.21181812
O        4.22941000       0.81660000       4.28560000       1.48340203       0.19086861      -0.05436433
O        2.82804000       3.58316000       4.15910000       0.34152370      -2.90941709      -0.96039138
O        0.08822000       0.05127000       1.82878000       1.15961802       0.41348093       1.06161511
O        4.36273000       2.49575000       2.12541000      -2.02360734       0.23581980      -0.50027840
O        5.60844000       3.27215000       4.02776000       0.43118647      -0.25431192       0.86137416
O        1.24443000       0.70933000       4.04749000       0.38023364       2.06839422       2.12869713
Zn       7.17852000       4.07704000       1.29345000      -0.56067136      -0.02361357      -0.11319445
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.62334422 magmom=9.9996592 free_energy=-90.63083539 stress="-0.05393989071370177 0.012748050692314784 -0.008492616346633437 0.012748050692314784 -0.050553834538889314 -0.0012519201528471088 -0.008492616346633437 -0.0012519201528471088 -0.05745261566358265" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.52444000       1.59573000       3.09820000       3.66493457       1.64240392       0.31257596
Cr       4.34027000       4.12765000       3.07243000      -1.95726111       1.84684562      -0.40303115
Cr       1.42762000       0.79912000       0.75843000       0.97161036       0.03165961      -0.54663122
Cr       2.92625000       1.69318000       3.33058000      -2.25582899      -0.74259142      -0.06181225
O        2.81539000       0.27684000       2.05186000      -0.10195309      -2.63446039      -0.19445013
O        1.46569000       2.26358000       1.98305000      -1.02251830       1.11515360       1.03526655
O        4.42692000       0.76961000       4.27753000      -3.07555722       0.63931920      -0.78628823
O        2.83720000       3.31303000       4.02698000       0.19194444       1.80576747       1.78985257
O        0.14878000       0.10348000       2.07391000      -0.86872146      -1.47151917      -1.84429268
O        4.13700000       2.48942000       2.06020000       0.94099250      -0.09353938       0.40169427
O        5.48455000       3.28756000       4.11085000       1.60836574      -1.08054201      -0.96929376
O        1.13755000       0.85625000       4.33350000       1.38535014      -0.77283617      -1.43339882
Zn       7.13482000       4.14954000       1.22528000       0.51864241      -0.28566086       2.69980888
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.16297441 magmom=9.9999673 free_energy=-91.16736965 stress="-0.05229202197955328 0.0037860395921712857 0.004133634259806571 0.0037860395921712857 -0.022347334753968717 0.014538537117318047 0.004133634259806571 0.014538537117318047 -0.01365436489709637" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59570000       1.66330000       3.05198000       0.57019019      -1.46081893       1.42358669
Cr       4.34275000       4.13315000       3.02504000      -2.72041618      -0.45293983       2.32662314
Cr       1.46131000       0.81037000       0.75171000      -1.16917755       0.74916251      -1.46695600
Cr       2.91697000       1.63448000       3.31062000      -2.37494713       1.31353270       1.00922370
O        2.68163000       0.03248000       1.94151000       1.85576432       1.25857694       0.64508069
O        1.33093000       2.34466000       2.19432000       1.29358409      -0.31578397      -2.14020229
O        4.28346000       0.77884000       4.25158000       0.60890458       0.10146671      -0.78429797
O        2.92488000       3.33411000       4.25974000       0.48513352      -0.02547363      -0.62034561
O        0.12285000       0.01671000       2.03776000      -0.75300139       0.62567961      -1.18202077
O        4.07199000       2.52804000       2.05738000       1.13379331      -1.19047257       0.44877920
O        5.60776000       3.17349000       3.98208000       0.21924875       1.07829939       2.01101278
O        1.24279000       0.85120000       4.35692000      -0.00548555      -0.82797993      -1.57916398
Zn       7.10249000       4.20263000       1.28095000       0.85640904      -0.85324899      -0.09131959
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.41846786 magmom=9.9998686 free_energy=-91.42132288 stress="-0.055818571004578224 -0.0007745313493467249 0.007343115744708288 -0.0007745313493467249 -0.04180644162474101 -0.010389045404799856 0.007343115744708288 -0.010389045404799856 -0.02944995937866078" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64306000       1.70111000       3.07995000       0.41696482      -0.93436500       1.08555740
Cr       4.21458000       4.09152000       3.08367000       0.90242927      -0.92053702      -0.80693126
Cr       1.43701000       0.87414000       0.65639000      -0.53172474       0.59463423       1.58968831
Cr       2.82105000       1.61964000       3.31442000       0.08550267       0.47856936      -0.88297169
O        2.70617000      -0.05143000       2.00281000      -0.63613539       2.08587868       0.66702439
O        1.37797000       2.34650000       2.05929000       0.70510172      -0.39892433      -0.42645734
O        4.26911000       0.78471000       4.20486000       1.86878380       0.34298242      -0.48814024
O        3.10621000       3.45633000       4.42733000      -0.56744295      -2.35205606      -2.23319455
O        0.10994000       0.02091000       1.81515000       1.04671141       0.81866605       1.28563869
O        4.24940000       2.44948000       2.15478000      -1.34512144       0.08102590      -0.36857823
O        5.73942000       3.25426000       4.10078000      -0.69234203      -0.17651691      -0.75940454
O        1.34347000       0.65710000       4.06666000      -1.20598352       1.24719493       1.76573851
Zn       7.10685000       4.20143000       1.34595000      -0.04674362      -0.86655226      -0.42796943
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.93980323 magmom=10.000114 free_energy=-90.9410541 stress="-0.07763819986206605 -0.010362419919540497 -0.0004931612031671459 -0.010362419919540497 -0.08119949166093837 -0.002780032408521836 -0.0004931612031671459 -0.002780032408521836 -0.05582461692977414" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69401000       1.70895000       3.13556000       1.28444248      -0.13555464      -1.49077348
Cr       4.16448000       3.98768000       3.10557000       2.01007070       2.20012997      -0.37896356
Cr       1.40315000       0.91315000       0.61670000       2.40409542      -2.24839317       1.09453229
Cr       2.76302000       1.63835000       3.27719000       1.33876865       0.18384163       0.72483534
O        2.64938000       0.23576000       2.12816000       1.24945863      -3.31057409      -2.39836638
O        1.55054000       2.30091000       1.85694000      -1.11512865       1.86542532       1.60636532
O        4.49085000       0.81226000       4.17024000      -2.47407035       0.55466868      -0.50333935
O        3.03224000       3.30501000       4.33320000      -1.25125815       0.05326577       0.00854779
O        0.24527000       0.16183000       1.85346000      -2.23950858      -1.53891542       0.93679834
O        4.25819000       2.36234000       2.17894000      -1.13618204       0.70769253      -0.93799787
O        5.69133000       3.32978000       4.09121000      -0.13406131       0.52348636      -0.26108884
O        1.25299000       0.68470000       4.07953000       0.23474223       0.12558399       1.55986401
Zn       7.11341000       4.16465000       1.37973000      -0.17136904       1.01934307       0.03958640
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.24790368 magmom=9.9990608 free_energy=-91.26100831 stress="-0.03454224848966165 0.010982043572208892 -0.013852199440357732 0.010982043572208892 -0.03732689929037816 -0.0019067231229941565 -0.013852199440357732 -0.0019067231229941565 0.0051976320786917335" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78998000       1.73087000       3.12993000      -2.26375211      -0.53927571      -0.52314949
Cr       4.20887000       3.95698000       3.06117000      -0.76038416       2.86035174      -0.13184828
Cr       1.46071000       0.82644000       0.64616000      -1.51143848      -0.29670547       1.07125204
Cr       2.78630000       1.69182000       3.24093000       1.26705418      -2.04310581       0.42248389
O        2.74207000       0.06100000       1.95240000      -1.80412405       0.56377033       0.93504612
O        1.51102000       2.40621000       1.95932000      -0.99153770      -1.57989563       0.26673620
O        4.38948000       0.90416000       4.08527000       0.31425966      -0.25299599       0.67257163
O        2.74273000       3.24909000       4.32764000       1.09320679       0.85598321      -1.15097981
O        0.09374000       0.11481000       2.03325000       1.03564877      -0.15573103      -0.86848594
O        4.15551000       2.39197000       2.07125000       0.61592016       0.26252999       0.44882815
O        5.62061000       3.33520000       4.00243000       0.97455257      -0.07140195       1.60409089
O        1.22314000       0.79204000       4.33703000       1.20971018      -0.20662887      -1.77738964
Zn       7.10696000       4.18290000       1.40609000       0.82088418       0.60310519      -0.96915575
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.1930712 magmom=10.0012236 free_energy=-91.19585033 stress="-0.048087211216158075 -0.0009538882169163657 -0.003365556737001664 -0.0009538882169163657 -0.04011699020917332 0.008829853785368632 -0.003365556737001664 0.008829853785368632 -0.030388189022312318" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78281000       1.73911000       3.12094000      -2.86248387      -1.31817111       2.13019894
Cr       4.20971000       4.00586000       3.03663000      -0.00035250       0.68639017       2.65116127
Cr       1.45578000       0.71931000       0.69678000      -1.98152262       2.78419153      -0.87929041
Cr       2.84896000       1.71161000       3.24668000      -0.37966847      -1.76220900       0.70706874
O        2.53187000      -0.09794000       1.91095000       3.08234948       0.75976513       1.25468531
O        1.34621000       2.28779000       2.03862000       1.67950834       1.02255656      -1.47570964
O        4.34282000       0.91652000       4.15878000       0.88327449      -0.01519955      -0.35471170
O        2.68652000       3.42922000       4.13878000       1.02022620      -0.97143526      -1.66158985
O        0.15941000       0.04732000       2.06819000      -1.20363806       0.50640583      -1.62909077
O        4.20896000       2.46898000       2.04540000       0.17021020      -0.74297499       0.50389986
O        5.61052000       3.31224000       4.11956000      -0.20877553       0.13128392      -0.43090878
O        1.31818000       0.79606000       4.29035000      -0.20984663      -0.59110541      -0.84189593
Zn       7.13308000       4.23001000       1.38744000       0.01071898      -0.48949781       0.02618297
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.90223224 magmom=9.9998841 free_energy=-90.90314402 stress="-0.09369811132622914 -0.017684941786163404 0.011970934846386195 -0.017684941786163404 -0.08204902786832627 -0.004500622450975164 0.011970934846386195 -0.004500622450975164 -0.0634913111696805" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62265000       1.71084000       3.22028000       3.16482691      -1.86257077      -2.10519268
Cr       4.22258000       4.07429000       3.12487000       2.34010441       0.40208824      -2.42990912
Cr       1.34649000       0.73375000       0.67540000       2.81051982       0.86786934      -0.09227792
Cr       2.90921000       1.68750000       3.29103000      -1.96429094      -1.90171676      -1.98432601
O        2.68713000      -0.04152000       2.01642000       0.05841271       0.79116689      -0.19269561
O        1.43785000       2.23055000       1.86274000       0.12285781       1.05399109       1.75564023
O        4.42538000       0.84485000       4.28881000      -1.76622102       0.86725228      -1.33435371
O        2.77412000       3.50090000       3.87921000      -1.86857043      -0.90795898       2.03644361
O        0.14204000       0.06522000       1.84025000      -0.44510687      -0.25216966       1.90797753
O        4.33592000       2.42448000       2.12701000      -1.33392608       0.09559380      -0.23900281
O        5.54150000       3.26104000       4.15154000       0.19457148       1.06276320      -0.36172821
O        1.33699000       0.67497000       4.02560000      -0.32693250       1.27337180       2.40183353
Zn       7.17263000       4.25463000       1.36171000      -0.98624530      -1.48968046       0.63759116
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.54709654 magmom=10.0005105 free_energy=-90.55609865 stress="-0.05877726616868133 0.014098921608730544 -0.031169916956511366 0.014098921608730544 -0.06531136420387343 0.006912606679075067 -0.031169916956511366 0.006912606679075067 -0.04417837121144441" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.53935000       1.63383000       3.25190000       2.31596566       0.07257754      -2.37698062
Cr       4.33132000       4.13540000       3.11961000      -2.51661940       0.11007778      -2.39560401
Cr       1.33488000       0.83049000       0.62805000       1.85737971      -0.60068658       0.80229759
Cr       2.91765000       1.60141000       3.22592000      -2.55781824       2.68197632       0.77440202
O        2.91227000       0.19438000       2.06614000      -1.90391234      -2.25699951      -1.30764606
O        1.60299000       2.27299000       1.92133000      -1.35762333       0.39732605       0.15028209
O        4.24252000       0.78384000       4.30701000       0.05690991       0.71064857      -0.43011757
O        2.62784000       3.41731000       4.05717000       2.11021377      -0.00294688       0.19815837
O        0.14022000       0.14225000       1.82864000       0.03826553      -0.60291194       1.73425392
O        4.27646000       2.38839000       2.13584000      -0.02059171       1.03897295      -0.19133968
O        5.55074000       3.26614000       4.08432000       1.36678796      -0.36480607       1.73104788
O        1.27033000       0.76008000       4.06098000       0.23792425      -0.04521348       1.28007198
Zn       7.16899000       4.19399000       1.36414000       0.37311823      -1.13801475       0.03117409
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.70904635 magmom=9.9994542 free_energy=-90.71274989 stress="-0.025827106745159166 0.014382194922114296 -0.027033963458019273 0.014382194922114296 -0.036658266715109966 0.024005640215119035 -0.027033963458019273 0.024005640215119035 -0.016918449868819855" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.52896000       1.55821000       3.18800000       1.20481267       3.34610950      -0.10954910
Cr       4.34801000       4.16485000       3.02504000      -0.16710501      -0.91372182       2.63847448
Cr       1.41000000       0.92302000       0.59497000      -0.34816100      -1.86328362       1.99666288
Cr       2.86603000       1.63988000       3.16589000      -1.51314025       1.34213195       1.20910661
O        2.74569000       0.10119000       1.91312000       0.65891119       0.64625650       0.15333817
O        1.49722000       2.33559000       2.04914000      -1.36253093      -0.69677724      -0.17829180
O        4.10543000       0.77450000       4.32406000       2.16330326       0.28557071      -0.47633185
O        2.83512000       3.43187000       4.32677000       0.74833626       0.03304782      -1.34465821
O        0.25694000       0.17048000       2.07294000      -1.93984257      -0.89674366      -2.02993128
O        4.20382000       2.55043000       2.09562000       0.31033430      -1.32959669       0.31669883
O        5.66727000       3.22835000       4.13590000      -0.51487143      -0.31134790      -0.82602548
O        1.21725000       0.86774000       4.32032000       0.41638369      -0.65592076      -1.18276932
Zn       7.16845000       4.06909000       1.37421000       0.34356982       1.01427522      -0.16672392
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.24727424 magmom=10.0003065 free_energy=-91.24779432 stress="-0.06500106101161254 -0.00379656916786287 -0.007486839006557547 -0.00379656916786287 -0.050053096699137656 0.01892332971683318 -0.007486839006557547 0.01892332971683318 -0.03457797797120371" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.51796000       1.62029000       3.15893000       1.54983714      -0.65671083      -0.47737770
Cr       4.33621000       4.14040000       3.08352000       0.07437836       1.01187400       0.22215227
Cr       1.44669000       0.94015000       0.61424000      -0.25215107      -2.20800408       3.13850857
Cr       2.81152000       1.74751000       3.20693000      -1.18021072      -0.89892600       0.80455903
O        2.66294000       0.06000000       1.83129000       1.23684205       0.30211327       2.01892525
O        1.23016000       2.25945000       2.13362000       1.62379625       0.78905870      -1.34894021
O        4.30733000       0.81469000       4.27798000      -1.37237359       0.86259507      -1.85483448
O        3.15745000       3.44759000       4.25253000      -1.88339678      -0.72998879      -0.83496441
O        0.12372000       0.04276000       1.98642000      -0.20206668       0.01884442      -0.40171165
O        4.21091000       2.53321000       2.12387000      -0.57195295      -0.77317384      -0.49856504
O        5.63889000       3.19127000       4.04167000       0.78936909       1.19002684       0.96607533
O        1.27492000       0.82610000       4.30833000       0.52000916       0.13829740      -1.42563744
Zn       7.18177000       4.00971000       1.37190000      -0.33208027       0.95399384      -0.30818950
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.89019368 magmom=9.9998638 free_energy=-91.89096748 stress="-0.0402638600654333 -0.016722597185709728 0.007377082755144895 -0.016722597185709728 -0.056489878135163464 0.0072580859744374076 0.007377082755144895 0.0072580859744374076 -0.031103577310419833" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.53807000       1.67657000       3.11805000       1.38189042      -0.77243272      -0.49815105
Cr       4.35222000       4.15686000       3.13077000      -1.24162478      -0.60853432      -1.29414222
Cr       1.45762000       0.83700000       0.71973000      -0.21451660      -0.57266259      -0.90757504
Cr       2.77208000       1.77497000       3.28505000       0.26521007      -1.25311036      -0.88746467
O        2.75342000       0.18611000       2.05223000       0.16011018      -1.01126506      -0.56105461
O        1.28749000       2.24641000       1.99209000       0.32990596       0.91651213       0.40776007
O        4.33337000       0.87224000       4.14751000      -0.04537802      -0.39711210       0.33004616
O        2.99492000       3.38554000       4.17925000      -0.22320950       1.12761514       0.25631085
O        0.07466000       0.01803000       1.80429000       1.24374781       0.85555420       1.57548100
O        4.17164000       2.42266000       2.09490000       0.05943266       1.14309966       0.24751141
O        5.68853000       3.29225000       4.07081000       0.57097525      -0.53212048      -0.18408941
O        1.33854000       0.76903000       4.10418000      -1.53536344       0.17717155       1.63621343
Zn       7.16685000       4.00786000       1.34573000      -0.75118002       0.92728496      -0.12084592
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.19629388 magmom=9.9993971 free_energy=-91.19897127 stress="-0.024302221306011958 -0.010156989322359734 0.0007976801517437297 -0.010156989322359734 -0.058266953972519235 -0.014273568983038304 0.0007976801517437297 -0.014273568983038304 -0.02822252698795591" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59720000       1.71619000       3.04085000       0.56182405      -0.57434357       1.15607715
Cr       4.35125000       4.14231000       3.09094000      -1.12584864       0.12085852       0.77551556
Cr       1.45893000       0.70588000       0.75321000       0.66700655       3.59812262      -1.94395540
Cr       2.78390000       1.73081000       3.32164000      -0.03802363      -0.21121663       0.05838293
O        2.82971000       0.15228000       2.12345000      -0.28686088      -0.40834018      -1.38845035
O        1.47797000       2.31110000       1.89591000      -0.51682356      -0.59666398       1.21218425
O        4.36564000       0.81936000       4.19357000       0.02832171       0.68643799       0.07762850
O        2.64833000       3.45063000       4.30258000       1.88466998      -2.03478829      -1.45599503
O        0.23797000       0.13918000       1.94314000      -2.42780007      -1.36411617       0.54232810
O        4.17816000       2.52435000       2.12061000      -0.43767948      -0.34249966      -0.10758413
O        5.73367000       3.33247000       4.05750000       0.03444768      -0.56237962       0.40862063
O        1.16262000       0.72597000       4.11433000       1.02629143       0.45579220       0.80209798
Zn       7.11224000       4.06293000       1.30824000       0.63047487       1.23313677      -0.13685020
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.21157676 magmom=10.000439 free_energy=-91.21886152 stress="-0.03574861704161 0.01777586561947166 -0.009006172248846736 0.01777586561947166 -0.04004457609546465 -0.02638491809903709 -0.009006172248846736 -0.02638491809903709 -0.02280176068962896" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67474000       1.74155000       3.02744000       0.73045188      -1.05490904       1.20465979
Cr       4.29472000       4.10748000       3.10456000      -1.37115768       1.58488993       0.71694601
Cr       1.46774000       0.73788000       0.65503000      -1.34248756       0.74476738       1.23346112
Cr       2.83596000       1.67523000       3.35373000       0.74785040      -1.33000862      -0.34555789
O        2.74744000       0.00633000       1.96338000      -0.74890940       0.89599510       0.86214411
O        1.54653000       2.26044000       2.06632000      -1.20344890       0.11348397      -1.14954768
O        4.44941000       0.89972000       4.28169000      -1.50282617       0.35302850      -0.71449450
O        2.67929000       3.23528000       4.23087000       1.25066334       1.55883468       0.51477852
O        0.07263000       0.04448000       2.14759000      -0.15365193      -0.00682472      -2.31014940
O        4.16670000       2.58575000       2.13650000      -0.04849358      -2.12220149      -0.33469806
O        5.65419000       3.29673000       4.04814000       0.23945102       0.13506437       0.47328238
O        1.14966000       0.75629000       4.26973000       1.92695658      -0.05138046      -0.77908152
Zn       7.08830000       4.17982000       1.26443000       1.47560200      -0.82073961       0.62825713
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.99160657 magmom=9.9999413 free_energy=-91.00000273 stress="-0.07649481143895619 -0.0023831918157022204 0.006423399496905204 -0.0023831918157022204 -0.021409783094245984 0.01729165251217227 0.006423399496905204 0.01729165251217227 -0.03914672055237121" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73961000       1.72183000       3.09496000      -0.99077357      -0.51749729       0.25826054
Cr       4.17285000       4.10532000       3.14841000       0.63578990      -1.24739016      -1.43425851
Cr       1.41029000       0.84049000       0.57863000      -0.56636220      -0.53626783       2.91772777
Cr       2.92548000       1.55539000       3.35892000      -1.67342079       0.35148154      -1.72224807
O        2.47432000      -0.02323000       1.92448000       2.52867071       0.20870344       0.64605123
O        1.40440000       2.20817000       2.08063000       1.21446758       1.11416146      -1.25778456
O        4.39548000       1.00277000       4.31490000       0.73324899      -1.08691578      -0.34725716
O        2.99746000       3.26425000       4.25491000      -1.27748053       0.90866695      -0.06758009
O       -0.01564000      -0.00546000       2.00692000       1.73890230       1.20420756       0.44441151
O        4.19744000       2.35021000       2.13467000       0.19256290       0.73647003       0.50769760
O        5.58154000       3.31330000       4.05289000       0.91140561       0.57644733      -0.25618812
O        1.41766000       0.73888000       4.31331000      -1.82712093      -0.67923883      -0.34581395
Zn       7.11135000       4.26869000       1.24755000      -1.61988996      -1.03282842       0.65698180
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.03337083 magmom=10.0002535 free_energy=-91.03504473 stress="-0.0727264269477474 -0.005726593036552191 -2.8095747632070305e-05 -0.005726593036552191 -0.0536964403818618 0.0035806886990620602 -2.8095747632070305e-05 0.0035806886990620602 -0.05144580135543569" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74672000       1.68417000       3.16257000       1.47563049       0.18175159      -0.18860587
Cr       4.10406000       4.05376000       3.09944000       2.17219251      -0.14258866       0.06296438
Cr       1.35777000       0.90736000       0.64578000       2.00904100      -0.44692912       1.82562284
Cr       2.93923000       1.45745000       3.27901000      -2.02424083       1.19306181      -0.11159083
O        2.61935000       0.04029000       2.01459000       0.69687836       0.03437062      -0.25149508
O        1.39117000       2.32758000       1.89543000       1.05489524       0.75492435       1.33732221
O        4.38632000       0.87178000       4.31219000      -0.17848285       0.07909134      -1.05434794
O        2.99849000       3.45981000       4.40516000      -1.08886591      -2.14536658      -1.43156770
O        0.18828000       0.16020000       1.89174000      -1.92993928      -1.70961801       0.50432029
O        4.29996000       2.26052000       2.22834000      -1.68526366       1.43169003      -1.21149387
O        5.65390000       3.35441000       3.96466000       0.09434283       0.49499043       0.92829340
O        1.39551000       0.62829000       4.25775000      -0.90459719       0.82607680      -0.31862701
Zn       7.07370000       4.30220000       1.27048000       0.30840929      -0.55145461      -0.09079482
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.9174146 magmom=9.9997096 free_energy=-90.92663906 stress="-0.026525121255845004 0.013476758585591265 -0.00932528501916335 0.013476758585591265 -0.056009482746785064 -0.034237747916087934 -0.00932528501916335 -0.034237747916087934 -0.03660005546125118" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78373000       1.68271000       3.20685000      -2.17529730       0.98945887      -1.53763480
Cr       4.14329000       3.97021000       3.04847000      -0.17073785       1.66894087       1.82429392
Cr       1.42066000       0.92985000       0.77566000       0.50858874      -1.25706604      -1.59314414
Cr       2.85067000       1.48486000       3.20882000       0.55680983       3.05713249       2.37747744
O        2.83702000       0.11986000       2.05659000      -2.98092531      -1.01304863      -1.28665663
O        1.51945000       2.48890000       1.95716000      -0.48242023      -1.73958275       0.89118517
O        4.35594000       0.73555000       4.16880000       0.85165332       1.10015243       0.15981858
O        2.79471000       3.38122000       4.34613000       1.30305331      -0.46434349      -1.28866946
O        0.14947000       0.12767000       1.91187000      -0.18785005      -0.20248517       0.61707112
O        4.24092000       2.41219000       2.16966000       0.02563352      -1.56593198      -0.57783934
O        5.73578000       3.34893000       4.00319000      -0.56348457       0.02420052       0.55944480
O        1.22061000       0.63444000       4.14145000       1.45096354       0.21164655       0.79446740
Zn       7.05283000       4.29443000       1.28096000       1.86401306      -0.80907366      -0.93981406
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.11237785 magmom=9.9999363 free_energy=-91.1124079 stress="-0.07368895265182988 0.010949829439678215 -0.027990543126017887 0.010949829439678215 -0.05558879904609328 -0.00307124036521205 -0.027990543126017887 -0.00307124036521205 -0.07311168719433107" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73359000       1.73952000       3.16785000      -1.61129995      -2.87812128      -0.70878509
Cr       4.18643000       3.92970000       3.09164000       0.49084445       3.62275743      -0.31960421
Cr       1.49669000       0.88541000       0.79386000      -2.40828016       0.08222908      -2.67607265
Cr       2.77740000       1.69537000       3.25729000       2.06062449      -4.14658255       0.40280378
O        2.55553000       0.02779000       1.94566000       3.06980243      -1.48881923       1.97733013
O        1.50440000       2.34329000       2.11578000      -1.97993515       1.21059857      -1.97302807
O        4.47550000       0.78707000       4.10014000      -0.83759653       0.86129749       0.26263103
O        2.86744000       3.30554000       4.08741000      -0.35923253       1.30657061       1.90733985
O        0.12028000       0.04549000       2.04801000       0.09949884       0.47755279      -1.35238851
O        4.20789000       2.39200000       2.03609000       0.38544773      -0.28094930       0.68521966
O        5.63926000       3.27446000       4.10082000       0.34092884       0.88020291      -0.85080355
O        1.25660000       0.68040000       4.17506000       0.81884303       0.20552822       0.65144020
Zn       7.11175000       4.24550000       1.26032000      -0.06964548       0.14773526       1.99391744
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.3040089 magmom=9.9991565 free_energy=-91.30555107 stress="-0.047956184663108525 -0.010089166737390456 0.0020199340185004405 -0.010089166737390456 -0.0441334902419767 0.0037250859065837147 0.0020199340185004405 0.0037250859065837147 -0.021709272534904785" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62467000       1.70013000       3.08444000       1.86401877      -1.96812154       0.79359525
Cr       4.24926000       3.99617000       3.08863000      -1.03387015       2.48559305       0.74511949
Cr       1.45874000       0.82135000       0.68753000       0.08838458       1.02585364       1.45437523
Cr       2.80989000       1.77303000       3.31157000      -1.21712106      -2.89823523      -0.27765289
O        2.63413000      -0.16557000       2.00812000       0.94625864       2.21429462      -0.49724312
O        1.29054000       2.32058000       1.93367000       1.46259564       0.44898550       1.11998438
O        4.44781000       0.90768000       4.22913000      -1.09601759       0.23792886      -0.73676899
O        2.82312000       3.45120000       4.26469000       0.64880390      -1.61146399      -2.45469227
O        0.17292000       0.07562000       1.96832000      -0.81876681      -0.35216252      -0.22946388
O        4.22708000       2.31474000       2.04450000      -1.13960876       1.05734858       0.69229365
O        5.57188000       3.30229000       4.06716000       1.09644957      -0.50878183       0.22879296
O        1.37606000       0.72387000       4.29076000      -0.68932216      -0.03963403      -1.15221617
Zn       7.17313000       4.19497000       1.32212000      -0.11180457      -0.09160511       0.31387637
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.80378087 magmom=10.000138 free_energy=-91.81361426 stress="-0.02099263609476831 -0.014865046088431852 0.0065669311194582625 -0.014865046088431852 -0.04510362445178928 -0.006366189593321521 0.0065669311194582625 -0.006366189593321521 0.0002158720490049982" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58593000       1.61809000       3.03989000       1.23406721       0.89079637       1.02020963
Cr       4.28005000       4.11312000       3.08383000       0.54238366       0.28192321       0.10291827
Cr       1.40802000       0.82668000       0.62112000       0.67575776       0.83556218       0.99472936
Cr       2.83125000       1.72210000       3.33614000      -1.44940514      -1.11090167      -0.47360036
O        2.81323000       0.06945000       2.03075000      -1.20102961       0.65038442      -0.20136821
O        1.36457000       2.29484000       1.91267000       0.46914056      -0.33720296       1.07816565
O        4.25722000       0.93735000       4.34176000       0.96076935      -0.52855634      -1.12193186
O        2.75602000       3.37167000       4.26941000       0.88316987       0.19177244      -1.16119694
O        0.17330000       0.09785000       1.86458000      -0.31964239      -0.54488929       0.71382124
O        4.12639000       2.43160000       2.16504000       0.28998878       0.38567170      -0.55717070
O        5.64774000       3.23905000       4.03072000      -0.14844198      -0.15059684       0.52506645
O        1.33117000       0.74780000       4.17841000      -1.31630456      -0.33991325       0.02931406
Zn       7.22090000       4.14003000       1.39782000      -0.62045350      -0.22404998      -0.94895658
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.95415905 magmom=10.0000119 free_energy=-90.95966067 stress="-0.055210462137333924 0.013840319220815835 -0.015514618692655937 0.013840319220815835 -0.07851066219352988 -0.01824750745982175 -0.015514618692655937 -0.01824750745982175 -0.043814513430453374" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56818000       1.61360000       3.05046000      -0.29164842       1.70297833      -0.81817955
Cr       4.34189000       4.19391000       3.09822000       0.08597294      -1.59599062      -0.88852168
Cr       1.38860000       0.89212000       0.61135000       0.30361417      -1.59440626       1.73284261
Cr       2.82022000       1.62489000       3.34236000       0.21498047       2.11013977       0.38504282
O        2.73768000       0.35086000       1.99125000       1.08367171      -3.40103790      -0.81681217
O        1.48411000       2.21539000       2.09480000      -1.83396088       1.84010838      -1.32899039
O        4.23976000       0.84417000       4.26655000      -0.31615965       0.08159937      -0.99556412
O        2.84287000       3.31098000       4.06538000       0.01733001       1.59431096       1.34869611
O        0.18940000       0.07648000       1.89652000      -0.90383557      -0.20011582      -0.32264509
O        4.13501000       2.62364000       2.17372000       0.45274429      -2.04364868      -0.81624016
O        5.64720000       3.17499000       4.04724000       0.01227085       0.92993267       1.32788680
O        1.10383000       0.73386000       4.08654000       1.67371817       0.50938643       1.70571065
Zn       7.23200000       4.07019000       1.42274000      -0.49869808       0.06674337      -0.51322582
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.03553291 magmom=9.9990844 free_energy=-91.03869517 stress="-0.0450263841535641 0.00024187106151037405 -0.012978321615763774 0.00024187106151037405 -0.05235786379039392 0.030036056977270804 -0.012978321615763774 0.030036056977270804 -0.012813678550464093" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.50368000       1.72417000       3.04564000       2.35476441      -1.79373493       1.17230502
Cr       4.42331000       4.18484000       3.09896000      -2.72930053       0.28711994       0.30864771
Cr       1.38196000       0.88083000       0.66392000       0.07870942      -0.20440890       0.99659047
Cr       2.84165000       1.60763000       3.31374000      -1.45153388       1.89363528      -0.65342081
O        2.76509000       0.04614000       1.82101000      -0.51744287       0.77751485       1.98849724
O        1.28482000       2.33253000       2.09071000       0.95979078      -1.79671409       0.34877030
O        4.28508000       0.68475000       4.10897000      -0.18090663       0.91468646      -0.45998255
O        2.97353000       3.60538000       4.10808000      -0.16728616      -2.70610806      -1.03100522
O        0.13987000       0.08145000       1.93392000       0.06435963       0.10302265      -0.05567471
O        4.24629000       2.52595000       2.05789000      -1.15625270       0.22459840       0.30723534
O        5.56368000       3.28655000       4.19439000       0.51453484      -0.43488324      -1.24984183
O        1.14782000       0.80849000       4.26682000       1.80411247       1.00472591      -1.49918693
Zn       7.20035000       4.00217000       1.41677000       0.42645122       1.73054573      -0.17293405
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.78888222 magmom=9.9990737 free_energy=-90.78891304 stress="-0.056860151089030295 -0.012352738707495188 0.03472036610559434 -0.012352738707495188 -0.0424713537300419 0.039489932039083214 0.03472036610559434 0.039489932039083214 -0.03854786499079091" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.49877000       1.78330000       3.11088000       1.51147242      -2.32471043       0.17303128
Cr       4.40051000       4.18809000       3.12974000      -3.98620112       0.36970702       0.59196462
Cr       1.38124000       0.82246000       0.72363000       0.39838439       0.23212398      -1.15444719
Cr       2.83618000       1.65519000       3.20703000       0.24475928       1.24752366      -0.24303066
O        2.70015000      -0.11583000       1.93609000       0.86506462       2.15111868      -0.47445461
O        1.23461000       2.22282000       2.04076000       1.64763505       1.13419333      -0.10913177
O        4.32998000       0.69967000       4.04501000       0.31223331       0.57723287       0.22558340
O        2.99744000       3.53313000       4.13664000      -0.33162650      -1.49295716      -1.01278830
O        0.13166000       0.15661000       1.97090000      -0.77578843      -1.40686642      -0.01566992
O        4.13824000       2.43909000       1.98622000       0.66735885       1.02856085       1.25769495
O        5.57116000       3.31881000       4.13898000       1.30214133      -0.57801427       0.40301087
O        1.48437000       0.95237000       4.24054000      -2.56168533      -1.88704296       0.21833383
Zn       7.18291000       4.00144000       1.39899000       0.70625210       0.94913086       0.13990351
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.17487681 magmom=10.0002597 free_energy=-91.17559584 stress="-0.04055070396518421 -0.015173384403687836 0.009464635816760509 -0.015173384403687836 -0.07358844871992282 -0.017440972603911312 0.009464635816760509 -0.017440972603911312 -0.04641436688975558" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55600000       1.72505000       3.20224000       2.48862617      -0.37600865      -1.74402166
Cr       4.20088000       4.21279000       3.19608000       1.64050692      -1.80566924      -1.51795321
Cr       1.39967000       0.73896000       0.70362000       0.13558358      -0.09975144      -0.29775846
Cr       2.86091000       1.71847000       3.07524000      -1.46184964      -1.42512087       2.18027732
O        2.72345000       0.15718000       2.00624000       0.89365946      -1.71491739      -0.55263498
O        1.47771000       2.24138000       1.92211000      -1.55974680       0.58404548       0.08682989
O        4.40454000       0.85448000       4.18767000      -1.23579283      -0.34999211      -0.34811029
O        2.84253000       3.17943000       4.13564000       0.09415584       2.18419259       1.13038936
O        0.09140000       0.09440000       1.97642000      -0.17523912       0.56509509       0.08775494
O        4.11168000       2.57576000       2.11219000       2.21822574      -0.19098319      -0.49897198
O        5.76609000       3.24538000       4.05290000      -0.59538660       1.24225188       0.69345967
O        1.43621000       0.79671000       4.15572000      -1.82365013       0.67250094       1.17924847
Zn       7.19674000       4.05935000       1.38114000      -0.61909257       0.71435690      -0.39850906
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.67421743 magmom=9.9995249 free_energy=-90.6749845 stress="-0.03484352456854924 0.009419977787757269 -0.02105368792184538 0.009419977787757269 -0.06833842498296427 -0.04023955006147098 -0.02105368792184538 -0.04023955006147098 -0.042808048076343516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65182000       1.66742000       3.20965000       0.17340654       2.17698129      -0.54339181
Cr       4.07566000       4.13886000       3.21393000       3.86104856      -0.17460930      -1.26567441
Cr       1.41613000       0.67396000       0.64306000      -0.71488601       2.42798967       2.42011558
Cr       2.89974000       1.73105000       3.05452000      -0.43168287      -1.30143078       0.90827355
O        2.80868000       0.15189000       1.93773000      -0.91451982      -0.21819110       0.40467808
O        1.47811000       2.28913000       1.86087000      -0.41451237      -0.33115388       1.26625568
O        4.39791000       0.87903000       4.32353000      -0.53131475       0.18880430      -1.43286679
O        2.76272000       3.28222000       4.33614000       0.51848099      -0.83822650      -1.51262786
O        0.12585000       0.12214000       1.97889000      -0.83240601      -0.12218736      -0.25616446
O        4.38663000       2.67551000       2.15223000      -1.47103311      -2.32796301      -0.49725901
O        5.75629000       3.33826000       4.05617000      -0.78850226      -0.38913106       0.04736900
O        1.12530000       0.70027000       4.21815000       1.82224228       0.92690028       0.93026571
Zn       7.17912000       4.13378000       1.34866000      -0.27632118      -0.01778255      -0.46897326
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.32882845 magmom=9.9993803 free_energy=-91.33290395 stress="-0.05891251785516006 0.001912603535851071 -0.015566038629091448 0.001912603535851071 -0.03646319564994616 -0.0063850316920065755 -0.015566038629091448 -0.0063850316920065755 -0.027081023625432247" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71135000       1.72136000       3.17792000       0.72629438      -0.95609829      -0.00333482
Cr       4.11431000       4.00967000       3.19912000       1.30422675       3.35105526      -1.14784742
Cr       1.39841000       0.75236000       0.66054000      -0.41922153       1.48815468       1.33527984
Cr       2.95882000       1.72124000       3.10934000      -1.91514634      -3.51127108       0.71160864
O        2.69382000       0.09075000       1.99105000      -0.00054650      -0.44562037       0.32617031
O        1.43665000       2.25449000       2.03974000       0.08881141       1.48384826      -0.83514247
O        4.34135000       0.87520000       4.20779000       0.39605760      -0.05370876      -0.36820777
O        2.81436000       3.25539000       4.26265000       0.12091760       0.59715301      -0.69005991
O        0.15033000       0.11620000       1.98330000      -0.75337753      -1.12616625       0.26895372
O        4.39100000       2.47643000       2.07282000      -1.53749517       0.42987340      -0.02869755
O        5.53290000       3.39244000       4.08357000       1.25917242      -0.29098988       0.32630320
O        1.17783000       0.77236000       4.33605000       0.87799424      -0.65029689      -0.95390779
Zn       7.14237000       4.18928000       1.30047000      -0.14768734      -0.31593308       1.05888202
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.43568899 magmom=10.0008542 free_energy=-91.43690655 stress="-0.054375519121293625 -0.0030136249507804577 0.012969240170053542 -0.0030136249507804577 -0.007547098143251099 0.016246941125006836 0.012969240170053542 0.016246941125006836 -0.024336103818898017" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75915000       1.75256000       3.14331000       0.24103148      -2.65580952      -0.85668110
Cr       4.18346000       3.97123000       3.10808000      -0.30226571       2.07071307       0.38930701
Cr       1.37055000       0.90487000       0.72774000       0.69161296      -1.06305985       0.35096469
Cr       2.98599000       1.63048000       3.21822000      -2.71821870      -1.15032862       0.69757814
O        2.54790000       0.04609000       2.11322000       1.55920477       0.35164530      -1.32886959
O        1.43153000       2.39944000       2.09143000       0.44499967      -0.19998058      -1.21767623
O        4.38090000       0.81125000       4.07934000      -0.03248270       0.16367864       0.57388329
O        2.82543000       3.29790000       4.15048000      -0.15590337       0.35662973      -0.00573240
O        0.11286000       0.00562000       2.00023000      -0.01167193       0.90127656      -0.59303052
O        4.18853000       2.32022000       1.96122000       1.03766201       1.03468403       1.41227849
O        5.51594000       3.28009000       4.13550000       0.44990137       0.65913631      -0.54359960
O        1.36149000       0.74257000       4.25869000      -0.99654626      -0.53480514      -0.38216844
Zn       7.09241000       4.22669000       1.30608000      -0.20732360       0.06622007       1.50374627
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.17805591 magmom=9.9993833 free_energy=-91.18124682 stress="-0.05827698418379018 0.013617623067740125 -0.008115193881376104 0.013617623067740125 -0.0526288889472728 -0.011555766062018424 -0.008115193881376104 -0.011555766062018424 -0.038651302999964485" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77520000       1.69105000       3.06407000      -1.11411581      -1.17415342       0.29554378
Cr       4.19675000       3.97579000       2.99204000      -0.19490957       1.22012930       0.85679291
Cr       1.38475000       0.99156000       0.78833000       2.05156425      -2.96505252      -1.89652163
Cr       2.90023000       1.53873000       3.35874000      -0.19070782       1.08211588      -0.10751253
O        2.68621000       0.05487000       2.00130000      -0.99406228       0.73917571       0.93422735
O        1.44400000       2.43477000       1.93718000       0.12551666      -0.07214328       1.75223027
O        4.47436000       0.71261000       4.15719000      -1.39365197       1.72516942      -1.79863802
O        2.85232000       3.49958000       4.19324000       0.69920787      -1.82893544      -0.30571463
O        0.13874000       0.09524000       1.92809000      -0.77077739      -0.31043557      -0.50680592
O        4.22900000       2.35793000       2.08134000       0.09829516      -0.06658833       0.11376040
O        5.66882000       3.13570000       4.07739000      -0.58316733       1.14455437       0.41906187
O        1.30032000       0.61872000       4.05887000       0.52623122       0.85858503       1.28762974
Zn       7.02096000       4.27449000       1.38843000       1.74057700      -0.35242116      -1.04405360
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.21372969 magmom=9.999679 free_energy=-91.21710428 stress="-0.08188884843076098 0.00017110434420339782 0.0037743656857135437 0.00017110434420339782 -0.05503562580133737 0.00022480258126607663 0.0037743656857135437 0.00022480258126607663 -0.03265133585202294" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73466000       1.60634000       2.98996000      -0.29246850       1.05847860       1.25733390
Cr       4.21179000       3.98925000       2.97598000       1.37335923       1.21752565       0.56929256
Cr       1.48863000       0.92624000       0.69909000      -0.86458168      -0.09439696      -1.85489414
Cr       2.79688000       1.53310000       3.45937000       0.74545327       2.40086401      -0.79022859
O        2.65796000       0.25455000       2.01214000       0.76606248      -1.89578653       0.48927566
O        1.48334000       2.36136000       2.00962000      -0.18199407       0.49589898       0.16657768
O        4.35378000       0.84814000       4.19858000       1.13168411      -0.73435621       0.45170376
O        2.99537000       3.44749000       4.23438000      -1.13660739      -1.26366387       0.37965705
O        0.14372000       0.12640000       1.74758000      -0.37725852      -1.21975887       0.89194992
O        4.29192000       2.35591000       2.23061000      -1.60252211       0.07718167      -1.76989117
O        5.68920000       3.24761000       4.02283000      -0.40330454       0.43853056       0.48905962
O        1.24909000       0.62450000       4.08445000       0.26301518       0.45225485       0.97038482
Zn       7.02354000       4.30031000       1.42524000       0.57916253      -0.93277189      -1.25022105
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.67294582 magmom=10.000461 free_energy=-90.67620411 stress="-0.08141535522149095 -0.017965380524419147 0.01948612617029145 -0.017965380524419147 -0.03603823889351813 0.015502368357864383 0.01948612617029145 0.015502368357864383 0.005306055936426757" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66185000       1.59820000       2.98883000       0.16107501       0.73885663       0.34115396
Cr       4.28433000       4.03090000       3.03390000      -0.95932079       0.09281281      -0.51835784
Cr       1.55140000       0.81290000       0.49943000      -3.44914073      -0.15776181       4.47513799
Cr       2.73440000       1.65914000       3.48087000       1.68966419      -0.49838519      -2.23544804
O        2.60008000       0.20206000       2.12321000       1.34287556      -0.73199134      -1.29361559
O        1.44937000       2.36725000       2.14671000      -0.23315141       0.21691989      -1.12368956
O        4.37046000       0.92318000       4.29489000       0.62883086      -0.81017201      -0.36686770
O        3.02662000       3.26180000       4.30692000      -0.13197266       1.86057197      -0.20450271
O        0.17715000      -0.01928000       1.75567000       0.29560464       0.66975271       1.12371153
O        4.15895000       2.35998000       2.12657000      -0.16230162       0.62588499       0.36507262
O        5.59741000       3.40872000       3.98546000       1.07639465      -1.34134581       1.45376493
O        1.29881000       0.75876000       4.32804000       0.09264000       0.00472039      -1.60127779
Zn       7.06891000       4.26442000       1.39274000      -0.35119769      -0.66986323      -0.41508180
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.48097168 magmom=9.9994001 free_energy=-90.49448805 stress="-0.062489662238366876 0.004991844978992719 0.027232566593197415 0.004991844978992719 -0.06456044902112705 -0.0027319669212339565 0.027232566593197415 -0.0027319669212339565 -0.02110009569551697" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58491000       1.65347000       3.01897000       2.00747920       0.37809985       1.09748285
Cr       4.30562000       4.06961000       3.07171000       1.16770328       1.13538856       0.81285803
Cr       1.47763000       0.72674000       0.50982000       0.21003086       2.45211937       5.05345068
Cr       2.74672000       1.77841000       3.37565000      -0.48510652      -2.68304537      -1.53859771
O        2.74475000      -0.01442000       1.98851000      -0.82604284       2.08159129       0.66354393
O        1.32200000       2.36666000       2.10172000       1.36395740      -0.30160743      -0.63429541
O        4.52029000       0.85239000       4.32234000      -2.44496677       0.30175822      -1.04027080
O        2.94397000       3.31098000       4.38128000       0.60733865      -0.79954222      -1.57701300
O        0.27533000       0.04572000       1.98443000      -1.89879189       0.22505712      -1.17370985
O        4.12249000       2.46229000       2.13259000       0.00175166      -0.52318129       0.19089747
O        5.66855000       3.26773000       4.12174000      -0.16725982      -0.22410926      -0.69082508
O        1.33799000       0.87732000       4.37351000      -0.82364002      -1.40119308      -1.24041714
Zn       7.09927000       4.18631000       1.33125000       1.28754681      -0.64133577       0.07689603
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.87261702 magmom=10.0009219 free_energy=-91.87848797 stress="-0.025589896206030072 -0.004779011970713186 -0.012113186747357138 -0.004779011970713186 -0.06620936850709537 -0.028727779610850754 -0.012113186747357138 -0.028727779610850754 -0.055206269428544646" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56487000       1.72765000       3.11489000       0.98021906      -3.49855340       0.10789110
Cr       4.33948000       4.13673000       3.15394000      -1.19943712       0.77631850       0.14393312
Cr       1.42981000       0.76273000       0.74862000      -0.44087751       0.53183694      -1.65873045
Cr       2.77436000       1.76549000       3.19984000       0.40232714      -1.74889751       1.34595209
O        2.73555000       0.08531000       1.97585000       0.81683770      -0.01511738       0.45038512
O        1.39464000       2.28393000       1.97618000      -0.43420182       0.62474389      -0.05756896
O        4.35686000       0.80331000       4.15197000      -0.55644027       0.50134703      -0.43828580
O        2.86272000       3.30721000       4.24137000       0.50782899       0.65174206      -0.22263629
O        0.13034000       0.14567000       2.04773000      -0.47067427      -1.27608677      -1.22284697
O        4.19071000       2.53014000       2.15967000      -0.31495584      -0.29616510      -1.01245476
O        5.72325000       3.12638000       4.09637000       0.29730121       2.73173682       0.57075062
O        1.25122000       0.76795000       4.15623000       0.25247332       0.20501377       0.77566209
Zn       7.17531000       4.08468000       1.28650000       0.15959941       0.81208113       1.21794909
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.49097308 magmom=10.0001431 free_energy=-91.49169728 stress="-0.03295778678485133 -0.0036220226501010745 -0.02819626095744862 -0.0036220226501010745 -0.07031136403909759 -0.013520636351055661 -0.02819626095744862 -0.013520636351055661 -0.04606866049084219" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55748000       1.68219000       3.18554000       0.27277065       0.23050415      -1.46528953
Cr       4.33033000       4.16322000       3.20501000      -1.50023529      -1.93776222      -1.33841171
Cr       1.38367000       0.80128000       0.83305000      -0.02010368      -0.43585236      -3.92897854
Cr       2.82784000       1.68402000       3.12288000      -0.37104368       1.34459538       1.30973154
O        2.74247000       0.13542000       2.01412000       0.08921814      -1.13849920      -0.49619053
O        1.38665000       2.31087000       1.91996000      -0.71378645       0.04849108       1.59358802
O        4.23776000       0.79970000       4.06429000       0.92267259       0.38499517       0.88922507
O        2.88349000       3.44789000       4.15675000       0.54040449      -0.82917203      -0.43333102
O        0.04060000       0.08822000       1.93504000       0.82581495       0.50595414       1.11166717
O        4.23830000       2.56964000       2.06100000      -0.22878023      -0.21785786       0.84086201
O        5.73613000       3.38212000       4.05977000       0.12558818      -0.76064602       0.13007739
O        1.17273000       0.71067000       4.10654000       0.94422576       1.74190960       1.82685075
Zn       7.23331000       4.03733000       1.30314000      -0.88674543       1.06334018      -0.03980062
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.53308699 magmom=9.9998775 free_energy=-91.53324584 stress="-0.06100637766839645 -0.010916225872318011 -0.0019173944745655349 -0.010916225872318011 -0.024905956441977812 0.02411575997826469 -0.0019173944745655349 0.02411575997826469 -0.02661786903912361" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.54131000       1.65993000       3.15922000       2.90665509       0.39159379       0.54825344
Cr       4.27344000       4.09922000       3.17955000       0.44014047       2.74998376      -0.63391803
Cr       1.35034000       0.81317000       0.68663000       1.66182842       1.05723330       1.05308585
Cr       2.89443000       1.65696000       3.12248000      -3.11245843      -0.53965128       1.16156825
O        2.73861000       0.03026000       1.92347000      -0.28048418       0.66717509       0.53427882
O        1.25625000       2.29000000       2.10481000       1.60989766       0.40058863      -1.09129336
O        4.32132000       0.82949000       4.25718000      -0.85689151       0.94222239      -1.16774600
O        2.92835000       3.50055000       4.13324000      -0.85958153      -1.95328693      -0.26992756
O        0.17240000       0.11326000       1.97932000      -1.35313227      -0.98719159       0.37174892
O        4.23161000       2.56365000       2.10774000      -0.40941568      -0.70151161      -0.34529093
O        5.69591000       3.48902000       4.04674000       0.38193478      -1.68854747       0.59863568
O        1.19263000       0.89208000       4.32161000       0.32821276      -0.70050294      -0.87481022
Zn       7.24074000       4.05344000       1.32486000      -0.45670558       0.36189486       0.11541515
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.04814632 magmom=9.9981561 free_energy=-91.05501913 stress="-0.04001237357214095 0.010319129467601829 -0.016272561221734688 0.010319129467601829 -0.01882815953520622 0.026027039028430194 -0.016272561221734688 0.026027039028430194 -0.0016444559768226024" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59986000       1.68373000       3.13083000       1.85370231       0.33296133      -0.00263606
Cr       4.24402000       4.12307000       3.11617000       0.90631108      -0.35525461       0.15404048
Cr       1.41513000       0.86356000       0.51136000      -0.10372614      -1.26372131       3.34750628
Cr       2.87931000       1.59325000       3.20544000      -1.54159184       0.22077239       0.70615432
O        2.65844000       0.05882000       1.89527000       0.94914116      -0.05405104       0.73524038
O        1.43503000       2.25367000       2.14787000      -0.61825229       0.61971149      -1.76974187
O        4.28659000       0.99525000       4.43915000       0.23833293      -0.45512363      -1.24648758
O        2.79639000       3.33052000       4.18595000       0.59975527       1.48218382       0.00102234
O        0.18082000       0.06102000       2.07601000      -1.66066036       0.42422674      -1.47417844
O        4.16432000       2.47977000       2.11154000       0.52512055      -0.03284176       0.27994107
O        5.60597000       3.24664000       4.10475000      -0.28152175       0.93300287       0.04936987
O        1.27668000       0.96244000       4.38057000      -0.63887355      -1.72356782      -1.18857845
Zn       7.21059000       4.10449000       1.35697000      -0.22773736      -0.12829847       0.40834766
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.70364612 magmom=9.9997493 free_energy=-90.7050166 stress="-0.04714567989531857 -0.015274689551879897 -0.0078419459233692 -0.015274689551879897 -0.06575128585848355 -0.010020459399778057 -0.0078419459233692 -0.010020459399778057 -0.02009265159163656" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71012000       1.71421000       3.10381000      -0.66483789       0.10316908      -2.00167878
Cr       4.24112000       4.12773000       3.04570000      -0.77682439      -2.10918404      -1.01034541
Cr       1.51695000       0.87285000       0.48247000      -3.75535547      -0.51634306       4.34295575
Cr       2.79090000       1.53559000       3.37740000       1.63876235       2.74842529      -2.14559912
O        2.68204000       0.10256000       2.00749000       0.37460003      -0.40718487      -0.22549028
O        1.61503000       2.29065000       1.86836000      -1.27756275      -0.46918490       1.59075365
O        4.28544000       1.06266000       4.38765000       1.95414421      -1.98408914      -0.04631707
O        2.73266000       3.38887000       4.24860000       0.63420330      -0.16785299      -0.91087763
O        0.03535000       0.10238000       1.95278000       1.66404815       0.62133144       0.03055442
O        4.22250000       2.40826000       2.16181000      -0.26983249       0.13493197       0.33888854
O        5.44056000       3.15225000       4.15448000       0.75822560       1.83710437       0.07343983
O        1.27976000       0.69196000       4.16854000       0.31068719       0.62645535       0.20587386
Zn       7.14169000       4.16114000       1.41650000      -0.59025784      -0.41757851      -0.24215777
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.03496792 magmom=10.000103 free_energy=-91.03496934 stress="-0.09400462894334104 0.0015899032459530445 0.013420548328350693 0.0015899032459530445 -0.0768191584262069 -0.007465221046620831 0.013420548328350693 -0.007465221046620831 -0.033448490031792635" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78861000       1.73675000       3.00810000      -0.27910982      -0.53944778       2.06384830
Cr       4.20862000       4.02594000       2.95148000      -0.49403099       1.30457213       1.19997793
Cr       1.46635000       0.85637000       0.63135000       0.81868782      -0.94578957      -0.68840607
Cr       2.76106000       1.60703000       3.44415000       2.29649757      -0.20748738      -1.12408844
O        2.72047000       0.07468000       2.09333000      -0.38798021       0.56370739      -0.65822119
O        1.52561000       2.27682000       1.88477000       0.51551185       1.40706302       1.27815200
O        4.52122000       0.78975000       4.23077000      -1.55059176       1.41068456      -0.81637468
O        2.79136000       3.44283000       4.15538000      -0.14782822      -0.86810906       0.12766113
O        0.17722000       0.23118000       1.82167000      -1.20850123      -2.28438484       0.15072639
O        4.26190000       2.38934000       2.28259000      -1.82242202      -0.38876727      -2.10065137
O        5.43671000       3.37695000       4.12786000       1.53867999      -1.06766902       0.47890916
O        1.31320000       0.55394000       4.08932000      -0.49264756       1.66508668       1.15834368
Zn       7.05791000       4.19614000       1.46067000       1.21373457      -0.04945886      -1.06987684
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.42320651 magmom=9.9995608 free_energy=-91.43441577 stress="-0.06661114382427519 -0.012881538122616451 0.027066917839773785 -0.012881538122616451 -0.02771381439071864 0.029278563000486896 0.027066917839773785 0.029278563000486896 -0.006920741805896161" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80180000       1.73776000       3.03995000      -2.16646041      -0.76956308       1.51230770
Cr       4.17504000       3.96984000       2.94460000       0.93052803       1.83163836       1.39164322
Cr       1.44982000       0.81806000       0.70657000       0.54451868       0.86102901      -1.41585266
Cr       2.82904000       1.67019000       3.40657000       0.99302110      -2.17073278      -0.48591158
O        2.63753000       0.11955000       2.07655000       0.33658961      -0.31986176      -0.42037005
O        1.49645000       2.42001000       2.12091000      -0.02425788      -0.55565766      -1.57021734
O        4.50563000       0.76162000       3.98807000      -0.96046386       0.57415650       1.06153449
O        2.85240000       3.36878000       4.11826000      -0.07953737       0.47225412       1.06841193
O        0.13868000       0.04904000       1.82495000      -0.07147789       0.26067069       0.57496555
O        4.17690000       2.30784000       2.10945000       0.69389308       0.65853118      -0.30799588
O        5.64330000       3.34900000       4.06034000      -0.47076330      -0.72195892       0.02735022
O        1.27785000       0.76153000       4.22963000      -0.01548483      -0.38790980      -0.46471200
Zn       7.03785000       4.21971000       1.44942000       0.28989504       0.26740415      -0.97115359
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.18859622 magmom=10.0003065 free_energy=-91.19770595 stress="-0.05660640971325301 0.021059760897741846 -0.020499132107919975 0.021059760897741846 -0.04621885495559467 0.012500141070589263 -0.020499132107919975 0.012500141070589263 -0.002660933635313723" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72331000       1.72408000       3.15979000      -0.02135905      -2.19588130      -2.41191398
Cr       4.18779000       3.96053000       3.01949000       0.57799955       2.48330481       0.04602259
Cr       1.45894000       0.83333000       0.65969000      -1.39275395       1.00414378       1.43094374
Cr       2.91364000       1.67034000       3.29813000      -2.21618943      -0.68820554      -0.78529424
O        2.58736000       0.11105000       2.00323000       1.64958786      -0.29410562       0.75965952
O        1.47059000       2.38295000       2.05291000      -0.69776302      -0.79327258      -0.36559792
O        4.37774000       0.79326000       4.05640000       0.78577829      -0.31539326       0.72269118
O        2.93459000       3.40122000       4.33718000       0.49858844      -1.83471692      -1.54901724
O        0.14406000      -0.06490000       1.96505000      -0.54935316       1.59167610      -0.95743582
O        4.23797000       2.36357000       1.95913000       0.11451268       0.15469319       1.74619885
O        5.69040000       3.20422000       3.99285000      -0.36361828       2.23734628       2.17076263
O        1.21310000       0.87028000       4.28208000       1.14249646      -1.06173950      -0.51832707
Zn       7.03345000       4.24427000       1.38856000       0.47207360      -0.28784943      -0.28869224
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.90904986 magmom=9.9994153 free_energy=-90.90916873 stress="-0.051529663520352875 -0.0007844383282614931 -0.00817958939099756 -0.0007844383282614931 -0.042187389263145095 -0.015996536210347877 -0.00817958939099756 -0.015996536210347877 -0.04281268846361636" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63416000       1.65465000       3.18967000       2.32020575      -0.02080420      -0.65333059
Cr       4.21459000       3.98062000       3.11564000       1.51056973       3.79397040       0.71020813
Cr       1.40840000       0.87403000       0.64653000       0.84309568      -2.31949052       1.00163396
Cr       2.92955000       1.69506000       3.13050000      -2.74990603      -1.92473155       1.25790246
O        2.73960000       0.09098000       2.06651000      -0.64953740       0.09838001      -0.26000821
O        1.34997000       2.21003000       1.91096000       1.19797791       2.38808643       1.63203733
O        4.33142000       0.75901000       4.36216000      -0.62316891       0.87501357      -1.83242973
O        3.06466000       3.26376000       4.36496000      -1.05092062       0.48840766      -0.64035537
O        0.19458000       0.08880000       2.00644000      -0.98822550      -1.30971860      -0.40060818
O        4.34450000       2.48134000       2.08025000      -1.34983343      -0.56432551      -0.48145250
O        5.61262000       3.36180000       4.17497000       0.63970057      -0.29260661      -2.03536861
O        1.27543000       0.74903000       4.18664000       0.01873311      -0.51069284       0.30513940
Zn       7.04769000       4.24542000       1.30876000       0.88130914      -0.70148824       1.39663191
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.28061389 magmom=9.9999758 free_energy=-91.28465451 stress="-0.035635322060492775 0.007846679515097816 -0.021273541310933106 0.007846679515097816 -0.06456837443324151 -0.03970605623257389 -0.021273541310933106 -0.03970605623257389 -0.044495599663914406" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58774000       1.59007000       3.19228000       1.29098209       1.27423501      -0.75940213
Cr       4.27890000       4.10179000       3.22990000       0.01819157      -2.52209898      -2.66087464
Cr       1.38090000       0.80383000       0.70339000       0.52225215       0.16061266       0.89607568
Cr       2.88468000       1.69175000       3.05254000      -1.08085015       0.31276057       2.58384859
O        2.76358000       0.10333000       2.10123000      -0.84703742      -1.03346533      -1.85473450
O        1.41353000       2.37862000       2.04194000      -0.51422776      -0.55914880      -0.79511159
O        4.27518000       0.90054000       4.31596000       0.96506569      -0.10205347      -1.08197350
O        2.98041000       3.25723000       4.24968000      -0.12838606       1.42780617      -0.36694230
O        0.07239000       0.12140000       1.96412000       0.50430693      -0.62588169       0.21899174
O        4.32257000       2.50017000       2.10806000      -0.45175480      -0.16877474      -0.07167282
O        5.68996000       3.35260000       4.03968000       0.76491293      -0.81608441       0.64087358
O        1.33113000       0.61573000       4.09372000      -0.94102072       3.13951493       2.91797339
Zn       7.10667000       4.20384000       1.29096000      -0.10243445      -0.48742192       0.33294848
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.85685035 magmom=10.0001579 free_energy=-90.85815313 stress="-0.06522285762591001 -0.006718935684272344 -0.012429199447472054 -0.006718935684272344 -0.03849779534243969 0.01934488726001013 -0.012429199447472054 0.01934488726001013 -0.039594641730775156" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58012000       1.59886000       3.14607000       2.06798140       0.60484154      -1.29877468
Cr       4.35160000       4.14091000       3.24457000      -1.11359939      -0.72538863      -0.66859944
Cr       1.36001000       0.72649000       0.78286000      -0.00870643       3.61804088      -2.62643149
Cr       2.83174000       1.71538000       3.11525000      -0.50746967      -0.00878478       1.56868844
O        2.62002000       0.02907000       1.85960000       2.20016714      -0.20059113       2.32888717
O        1.46209000       2.42120000       2.07743000      -1.51364333      -1.76513227      -1.45653112
O        4.35317000       0.95033000       4.16073000      -1.36057903      -1.09835525       1.16790772
O        2.77551000       3.55021000       4.16619000       1.30493122      -1.69720715      -1.07352040
O        0.09648000       0.07059000       1.94572000      -0.35501983      -0.08023383       1.07656179
O        4.22382000       2.50856000       2.08791000       0.23999378       0.16734086       0.57302724
O        5.85252000       3.18170000       3.92248000      -1.01001116       2.21440328       2.00086886
O        1.23895000       0.85469000       4.32082000       0.46359659      -1.12573309      -0.98135623
Zn       7.16898000       4.12605000       1.29439000      -0.40764130       0.09679957      -0.61072786
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.27190984 magmom=10.0006849 free_energy=-91.27784984 stress="-0.019096898633262097 -0.004648609081738512 0.013187840894501212 -0.004648609081738512 -0.047970291928004644 -0.009711572936466108 0.013187840894501212 -0.009711572936466108 -0.040398652170870575" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63395000       1.65815000       3.06416000      -0.81641644      -0.66523851       1.75324476
Cr       4.38074000       4.12068000       3.21277000      -1.07832177       1.05094044      -0.44025368
Cr       1.35543000       0.80960000       0.71210000       0.42925488      -0.92022571      -1.99073775
Cr       2.77164000       1.73801000       3.26473000       0.14784680      -0.72070640       0.23656159
O        2.73519000      -0.02525000       1.92885000      -0.39332887       0.83665365       0.53109373
O        1.30186000       2.15364000       1.90077000       1.13548556       3.34872373       1.90769838
O        4.29640000       0.80450000       4.23049000      -0.18062654       1.17082349      -0.48084453
O        2.79880000       3.60139000       3.98201000       0.29818281      -1.76161087       0.79481137
O        0.18248000       0.04965000       2.04806000      -0.81562062      -0.72775626      -1.33216297
O        4.15093000       2.55530000       2.19014000       0.36258802      -0.61062317      -0.44913536
O        5.73086000       3.33243000       4.08778000      -0.04270734      -0.11124369      -0.40051425
O        1.20038000       0.94982000       4.37417000       0.76868336      -1.05282984      -1.38069920
Zn       7.20965000       4.04638000       1.27293000       0.18498014       0.16309313       1.25093791
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.3686217 magmom=10.0003137 free_energy=-91.37386094 stress="-0.046036300837526245 -0.001709283873230264 0.00022887241970670006 -0.001709283873230264 -0.06504219218850307 0.024436259493320404 0.00022887241970670006 0.024436259493320404 -0.046846687060333375" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62941000       1.69830000       3.07786000      -0.50578833      -0.66051764      -0.27093756
Cr       4.36517000       4.15987000       3.14373000      -1.43288304      -0.36816358      -1.45432481
Cr       1.37617000       0.87722000       0.54011000      -0.44393573      -1.57753740       3.19070308
Cr       2.73881000       1.68186000       3.40343000       2.03201186       0.03264922      -2.26594122
O        2.80606000       0.05814000       2.12219000      -0.76128413       0.72227626      -1.02027817
O        1.30092000       2.29900000       1.96659000       1.15676312      -1.03383334       0.36247265
O        4.23815000       0.85259000       4.22013000       0.30949449       0.61211278      -0.09753476
O        2.84523000       3.39911000       4.02860000      -0.31723880       1.61773912       1.44997386
O        0.17088000       0.03054000       1.94802000       0.05244139       0.43330116      -0.58210180
O        4.18062000       2.50008000       2.25349000      -0.55690651      -0.05136207      -1.10873312
O        5.58418000       3.41389000       4.16069000       0.82479207      -1.13720823      -0.17427262
O        1.23386000       0.81116000       4.17531000      -0.31911855      -0.34699326       1.06048121
Zn       7.24431000       3.98810000       1.31094000      -0.03834786       1.75753698       0.91049325
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.26045189 magmom=10.0004091 free_energy=-91.26049679 stress="-0.06819336250546791 -0.0202373919198809 0.009155912175697127 -0.0202373919198809 -0.0901557733303307 0.010533887638163694 0.009155912175697127 0.010533887638163694 -0.025592402677506353" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58824000       1.72663000       3.08835000       1.36562637      -0.29879124      -0.86645676
Cr       4.30741000       4.18771000       3.00415000      -0.84024683      -1.46581144      -0.11650846
Cr       1.37071000       0.86195000       0.51100000       0.46015576       0.32000430       3.54859137
Cr       2.77127000       1.59723000       3.40258000       0.10314045       1.71305486      -0.73951430
O        2.72695000       0.21825000       2.06852000       0.93844882      -1.02194809      -1.18822303
O        1.44604000       2.28214000       2.14327000      -0.40859509       0.46821993      -1.05802018
O        4.34162000       0.92867000       4.26409000      -0.16291010      -0.51212302       0.14982810
O        2.81465000       3.43745000       4.35785000       0.74575567      -1.54993261      -1.85441565
O        0.18725000       0.16980000       1.76942000      -1.54003654      -0.78849113       1.68048408
O        4.19664000       2.44501000       2.17376000      -0.71113804       0.19738983      -0.08690408
O        5.59628000       3.23271000       4.10036000       0.13730789       0.40073349       0.69168992
O        1.20504000       0.65766000       4.17601000       0.47597218       1.57419526       0.06645349
Zn       7.26369000       4.02111000       1.39379000      -0.56348054       0.96349988      -0.22700452
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.38418692 magmom=9.9999225 free_energy=-91.38650007 stress="-0.04186388084761148 -0.019688974574007218 -0.009381961404788463 -0.019688974574007218 -0.054107337533557405 -0.003142773539839685 -0.009381961404788463 -0.003142773539839685 0.006536767765822588" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59550000       1.72076000       3.05700000       0.91418024       0.40562034       1.57676076
Cr       4.23135000       4.13977000       2.88593000       0.43611151       0.96168687       3.47443293
Cr       1.39881000       0.83578000       0.66024000       1.34950548      -0.35441590      -0.90627688
Cr       2.83294000       1.59540000       3.33856000      -0.26340287       0.51198347       0.50937722
O        2.74861000       0.14358000       1.86757000       0.08282933      -0.41106219       1.51428851
O        1.46897000       2.26705000       2.14011000      -0.59748395       0.60028330      -1.34338836
O        4.40446000       0.89062000       4.33856000      -0.82424728      -0.01700536      -1.28227690
O        2.89025000       3.31613000       4.36287000      -0.04936716       0.78975915      -1.09286590
O        0.04917000       0.19839000       1.89894000       0.75651074      -0.41970020      -0.08043819
O        4.10912000       2.52160000       2.09661000       0.48649663      -1.94774428      -0.24618948
O        5.58542000       3.21942000       4.07938000      -0.18157547       0.60331900      -0.00543346
O        1.27145000       0.71026000       4.20975000      -0.59804569       0.02112023      -0.79830172
Zn       7.24383000       4.11176000       1.45951000      -1.51151152      -0.74384443      -1.31968853
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.21271833 magmom=9.9987163 free_energy=-91.21845675 stress="-0.07345619120396044 0.0065117583695551585 -0.0144525980777562 0.0065117583695551585 -0.053953471407438974 0.0013385424941035316 -0.0144525980777562 0.0013385424941035316 -0.02595333865827934" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60482000       1.74059000       3.11211000       0.72093863       0.18155623       1.07470231
Cr       4.18897000       4.07681000       2.95257000       0.06347644       0.09986216       2.30827051
Cr       1.51496000       0.79606000       0.79025000      -1.15749932       0.80242112      -2.87146205
Cr       2.92185000       1.63702000       3.27805000      -2.42384866      -1.55771920      -0.38362505
O        2.71918000      -0.04590000       1.95708000      -0.07922096       1.24964298       0.64811231
O        1.35923000       2.33958000       1.91822000       0.41124373      -0.61083209       1.08894318
O        4.32994000       0.81903000       4.20703000       0.86028876       0.07047973      -0.41603740
O        2.97382000       3.28054000       4.07113000      -0.90732007       1.51852686       1.32503700
O        0.07541000       0.12571000       2.10501000      -0.02415504      -0.11494322      -2.79090696
O        4.10938000       2.44171000       2.01234000       0.78050479      -0.12810012      -0.01651440
O        5.52874000       3.40193000       4.02467000       1.26919246      -0.83906387       0.50781407
O        1.27072000       0.77393000       4.08252000      -0.14377842      -0.35306948       1.00753777
Zn       7.14646000       4.17649000       1.45811000       0.63017767      -0.31876111      -1.48187128
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.13390566 magmom=9.9997111 free_energy=-91.1346553 stress="-0.05598310665350585 0.002107708561066029 -0.014257178686451098 0.002107708561066029 -0.031318209090421906 0.00195978183630727 -0.014257178686451098 0.00195978183630727 -0.022457311349378044" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60481000       1.80142000       3.19622000       2.27061330      -3.01658824      -1.34082791
Cr       4.20090000       3.99423000       3.11615000      -1.38090900       2.86050055      -0.91834890
Cr       1.56103000       0.80101000       0.75647000      -2.08105578       0.20310578      -1.46930114
Cr       2.95454000       1.64802000       3.19380000      -3.38495293      -0.99896160       0.36452560
O        2.65608000       0.03465000       2.12314000       1.25310669      -0.21759126      -0.87854874
O        1.33481000       2.27813000       1.89562000       0.52195154       1.37933412       1.51451960
O        4.37220000       0.72152000       4.08979000       0.48008029       1.14266893      -0.15956161
O        2.77290000       3.42320000       4.09703000       0.73401575      -1.11113493      -0.30058983
O        0.19064000       0.06360000       1.90681000      -0.69302063      -0.45112794       0.22170754
O        4.26582000       2.33320000       1.95030000      -0.39760828       1.14936085       1.39542284
O        5.62319000       3.38624000       4.09311000       0.37000127      -0.39902181       0.46053259
O        1.19252000       0.76139000       4.11528000       1.28939721      -0.21258033       0.71135069
Zn       7.06415000       4.21404000       1.38116000       1.01838058      -0.32796412       0.39911927
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.77268939 magmom=10.0007041 free_energy=-90.77902669 stress="-0.052130890574533094 0.0010258304350860743 0.0016938770200284777 0.0010258304350860743 -0.05164151389169991 -0.014361728077464156 0.0016938770200284777 -0.014361728077464156 -0.04071429551095844" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66092000       1.75853000       3.20773000       3.20654770      -1.91259460      -1.20457164
Cr       4.15956000       3.98339000       3.19897000       0.96411706       3.14434819      -1.69132069
Cr       1.46770000       0.82513000       0.64503000      -0.09548239       0.03936368       2.19306784
Cr       2.89934000       1.68204000       3.13550000      -1.23974056      -1.21833467       1.57112471
O        2.75316000       0.13011000       2.07598000      -0.89436594      -0.82520109      -0.49834008
O        1.42245000       2.33623000       2.09432000      -0.40861201       0.05722291      -1.22570812
O        4.48604000       0.76398000       4.08047000      -1.62488825       0.51631097      -0.06325666
O        2.66556000       3.38570000       4.25929000       2.04946812      -1.06412974      -1.49681312
O        0.22896000      -0.02792000       1.73603000      -1.07112929       0.05348712       2.46990489
O        4.38038000       2.42066000       2.06935000      -1.42608338       0.45757905       0.21663068
O        5.74065000       3.22293000       4.18345000      -1.10003749       0.95649453      -1.17716195
O        1.27696000       0.68980000       4.21683000       0.63631039       0.25578924      -0.49689603
Zn       7.03691000       4.23021000       1.33233000       1.00389603      -0.46033559       1.40334017
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.29278855 magmom=10.0002614 free_energy=-91.29858995 stress="-0.04349883165515231 -0.0012535012519388775 0.0022207514601126806 -0.0012535012519388775 -0.0659038199716564 -0.029419233895988703 0.0022207514601126806 -0.029419233895988703 -0.048038357082984595" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.82300000       1.63348000       3.15244000      -2.58923602       0.79629590      -0.77871533
Cr       4.13942000       4.06004000       3.18749000       3.58578821       0.05436996      -0.47401536
Cr       1.34541000       0.81771000       0.61761000       1.03518151      -0.52266552       2.05905881
Cr       2.84101000       1.72655000       3.17105000       1.03087462      -3.03141520      -0.00133245
O        2.65436000       0.11420000       1.94944000       0.02407365       0.12656612       0.48224341
O        1.45134000       2.38063000       2.03999000      -0.34104991      -0.26095603      -1.20381615
O        4.39091000       0.85117000       4.16714000      -0.12635579       0.07512460      -0.55866309
O        2.95309000       3.24525000       4.25597000      -1.00520832       1.66196086       0.79096058
O        0.18926000      -0.02561000       1.98712000      -1.11010014       0.85949338      -0.92172522
O        4.30094000       2.56006000       2.18936000      -0.13952285      -2.05517569      -1.21903230
O        5.61045000       3.23155000       4.04487000       0.64622250       1.44884067       1.23380707
O        1.43442000       0.65995000       4.19945000      -1.15906926       0.84071924       0.85018461
Zn       7.06017000       4.21578000       1.35019000       0.14840180       0.00684170      -0.25895458
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.00371764 magmom=9.9996131 free_energy=-91.00673035 stress="-0.035916663283519064 -0.00936850791924875 -0.002339479681165499 -0.00936850791924875 -0.04736314572616188 -0.018405181605555983 -0.002339479681165499 -0.018405181605555983 -0.031488111538420474" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.88038000       1.58836000       3.08673000      -3.88508236       4.16739662       1.35934069
Cr       4.26190000       4.10698000       3.12221000       0.42918818      -0.77001997       0.28755836
Cr       1.27638000       0.76993000       0.66238000      -0.12917522       1.37013937      -1.03391834
Cr       2.84369000       1.67839000       3.22352000       0.75487429      -0.20063606       0.37021738
O        2.54319000       0.14865000       1.95945000       1.52893922      -0.31265133       0.71219035
O        1.40659000       2.32224000       1.78211000       0.46430106       0.13265079       2.05140638
O        4.32933000       0.86793000       4.22094000       0.82977920      -0.61766359      -0.22347591
O        3.00287000       3.38632000       4.41693000      -0.73347569      -1.23414908      -1.96822009
O        0.00080000       0.11187000       2.04327000       0.84856011      -2.07396438      -1.63903448
O        4.25044000       2.42740000       2.16279000       0.10515641       0.71113143       0.35982019
O        5.58875000       3.35804000       4.05469000       1.25236489      -0.70450875       0.58034912
O        1.38513000       0.76634000       4.26703000      -0.46895208      -0.53512042      -0.21324239
Zn       7.08681000       4.19971000       1.35894000      -0.99647799       0.06739539      -0.64299126
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.54659207 magmom=9.9987361 free_energy=-91.54698578 stress="-0.05989755894832741 -0.016881695793622708 0.010019154100491541 -0.016881695793622708 -0.03835572757847098 0.019780483592486586 0.010019154100491541 0.019780483592486586 -0.022914672623089622" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76338000       1.74370000       3.10319000      -0.29484695      -1.24365593       0.78266291
Cr       4.39877000       4.07580000       3.09385000      -3.01080961       0.92369537       0.90090678
Cr       1.22427000       0.78254000       0.65294000       2.72873295       0.05414300      -1.07553039
Cr       2.86057000       1.63272000       3.29488000      -0.64361123       0.61526368       0.52956542
O        2.71445000       0.13142000       2.09870000       0.32018570      -0.13197540      -1.64694351
O        1.41777000       2.25912000       1.93169000       0.18984052       0.85576497       0.50081257
O        4.40768000       0.81420000       4.17375000      -0.94952707       0.78246275      -0.04073316
O        2.87757000       3.40903000       4.25810000       0.62608268      -0.61131786      -0.25941711
O        0.02160000       0.08991000       1.84228000       0.55852657      -0.21543564       1.89079566
O        4.29157000       2.36774000       2.20170000      -0.55349304       0.27573665      -0.95400240
O        5.79922000       3.29682000       4.07244000       0.20572769      -0.02863083       0.76363651
O        1.18192000       0.81315000       4.27602000       0.97217251      -0.74742856      -1.23989010
Zn       7.04894000       4.17800000       1.33203000      -0.14898072      -0.52862220      -0.15186318
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.91399939 magmom=10.0000662 free_energy=-90.91785131 stress="-0.05796391078508491 -0.008076516884598395 0.02450010028257679 -0.008076516884598395 -0.04411510728742748 0.004920149300433482 0.02450010028257679 0.004920149300433482 -0.038511503450344195" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63843000       1.82524000       3.14387000       1.67902223      -2.72901493      -1.24220867
Cr       4.40557000       4.06706000       3.13194000      -1.31680243       1.25839446      -0.99243301
Cr       1.30612000       0.81275000       0.59320000       2.04246338      -0.75343911       1.68463966
Cr       2.83598000       1.62084000       3.37723000      -0.63168103       0.30834561      -1.70117102
O        2.83975000       0.07437000       2.06852000      -1.59857898       0.90030675      -0.14565618
O        1.44867000       2.32256000       2.17670000      -0.27874759       0.06580082      -2.32554402
O        4.37040000       0.85213000       4.12605000      -0.83769159       0.51081415       0.63453339
O        2.88531000       3.36883000       4.00497000       0.10224180       0.48827107       2.15459583
O        0.25391000       0.02267000       1.91084000      -1.57603549      -0.01175001       0.27637944
O        4.21766000       2.51069000       2.13663000       0.10470599      -1.08257587      -0.47388432
O        5.89377000       3.31302000       4.14145000      -0.70748512       0.73664868       0.31356618
O        1.17276000       0.66490000       4.10445000       0.91906632       0.83600996       1.04637248
Zn       7.00670000       4.11833000       1.29669000       2.09952250      -0.52781160       0.77081024
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.55282537 magmom=9.9998278 free_energy=-91.55299092 stress="-0.029624588396690205 -0.018081888884094746 0.01782017378692236 -0.018081888884094746 -0.027134362051976838 0.009022184684471463 0.01782017378692236 0.009022184684471463 -0.010398962494959406" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59508000       1.77879000       3.11857000       0.95738779      -1.45466644      -0.81584660
Cr       4.34744000       4.10999000       3.11367000      -0.60578517      -0.77497177      -1.32018835
Cr       1.49821000       0.80736000       0.60989000      -2.68572591       1.07839819       1.92436723
Cr       2.78401000       1.62508000       3.33682000       0.58203445       1.49444944      -1.18931215
O        2.66765000       0.15039000       1.96564000       1.90662759      -0.41277212       0.35429231
O        1.38128000       2.31445000       2.02934000       0.41943804      -0.51285789       0.19025291
O        4.31162000       0.88685000       4.30713000       0.93879946       0.08778132      -0.25841223
O        2.93492000       3.48343000       4.19191000      -0.13625633      -1.95901132      -0.18970691
O        0.24662000       0.01016000       1.99100000      -1.48394725       0.69775983      -0.83873154
O        4.15838000       2.53094000       2.03369000       0.13332827      -0.16369991       1.54382192
O        5.74223000       3.43523000       4.14968000      -0.03352037      -0.27366404      -0.68277620
O        1.30626000       0.68004000       4.15753000      -0.68233851       0.98217770       0.57952471
Zn       7.05752000       4.03338000       1.31195000       0.68995795       1.21107699       0.70271491
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.16575379 magmom=10.0001489 free_energy=-91.17064615 stress="-0.04414162977530324 -1.815259293040859e-05 -0.02171965404951689 -1.815259293040859e-05 -0.047890245422310435 0.003454139455134908 -0.02171965404951689 0.003454139455134908 -0.015852042733789467" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57338000       1.67030000       3.06200000       1.31264193      -0.44036276       2.67805037
Cr       4.24002000       4.13167000       3.03499000      -0.93214889       1.33274938       1.03060907
Cr       1.56173000       0.84861000       0.69881000      -1.84077184      -0.84339281      -1.34339972
Cr       2.78688000       1.68144000       3.22946000       0.36764568      -0.19901351       1.83311378
O        2.75704000       0.14412000       1.98259000       0.38775107      -0.60389826       0.63944256
O        1.33347000       2.22246000       1.95134000       0.74123336       1.45059963       1.46185896
O        4.40596000       0.95717000       4.39980000       0.01758831      -0.04440545      -1.89620937
O        2.96813000       3.36180000       4.35176000      -0.28214508       0.57030562      -1.34034164
O        0.02268000       0.14050000       1.93306000       0.59700555      -0.76151907      -0.29683665
O        4.20320000       2.45430000       2.18349000      -1.19907415       0.25149379      -1.53984431
O        5.57666000       3.36271000       3.96766000       1.77514312      -0.99091762       1.22802376
O        1.32052000       0.93131000       4.34277000      -0.85494281      -0.97721378      -1.42201576
Zn       7.14688000       4.00453000       1.36405000      -0.08992624       1.25557485      -1.03245106
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.48779224 magmom=10.0005069 free_energy=-91.48854536 stress="-0.06222621606487993 -0.02454552704705152 0.0072617949350618815 -0.02454552704705152 -0.05124583692215115 0.013199278322661193 0.0072617949350618815 0.013199278322661193 -0.03754085678142483" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58000000       1.58938000       3.11616000       0.89535295       3.32679791      -1.15625791
Cr       4.12510000       4.16829000       3.03632000       2.28601997      -0.86941084       0.78477889
Cr       1.50861000       0.87703000       0.70518000       0.41436635      -0.61195233       1.33888190
Cr       2.83021000       1.71555000       3.24441000       0.01324985      -1.67816592       1.23297349
O        2.84960000       0.03675000       2.12629000      -1.56801069       0.55682035      -0.62920601
O        1.42648000       2.28381000       2.11919000      -0.56896649       0.23201709      -1.48088426
O        4.46134000       0.93128000       4.22628000      -2.37194313      -1.31126616       0.77721056
O        2.96904000       3.33822000       4.23081000      -0.28587005       1.36669492      -0.03921712
O        0.05943000       0.14693000       1.86182000       0.97212854      -0.28509007       0.00428340
O        4.14260000       2.50675000       2.11730000       0.16814899      -0.21324896      -0.57983315
O        5.60957000       3.20870000       3.96910000       0.00356350       1.07104769       1.00688146
O        1.19793000       0.92624000       4.24979000       0.92486121      -1.75552023      -0.21138844
Zn       7.20937000       4.03791000       1.35481000      -0.88290100       0.17127655      -1.04822281
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.88864219 magmom=9.9998324 free_energy=-90.89504152 stress="-0.04172684042575689 -0.013887653278132269 0.007997906987059688 -0.013887653278132269 -0.06705759873487227 -0.013964906065617209 0.007997906987059688 -0.013964906065617209 -0.04141779658903384" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57934000       1.68094000       3.14582000       0.67771117      -0.97211782      -1.44226995
Cr       4.14736000       4.12843000       3.07837000       1.52211258      -0.46386930      -0.59969268
Cr       1.46881000       0.86822000       0.72691000       1.08473842       1.52113970       0.16434633
Cr       2.91174000       1.67880000       3.30788000      -2.17028206      -0.60357321      -0.45865535
O        2.65768000       0.06726000       2.09946000       2.05980985       0.08018438      -0.81836112
O        1.46525000       2.33870000       2.08765000      -0.65624257      -0.11286885       0.07140064
O        4.27279000       0.63157000       4.22897000       0.68911295       1.86544729      -1.07324041
O        2.85415000       3.56890000       4.20663000       0.21437932      -3.17438344      -0.97881153
O        0.27625000       0.09899000       1.83060000      -3.58915822      -0.82580935       1.34326146
O        4.13534000       2.56545000       1.98030000       0.47452794      -1.33738003       1.77554213
O        5.59063000       3.21025000       4.10143000      -0.62893517       0.94571859      -0.56147719
O        1.20629000       0.64981000       4.11100000       0.70088045       2.44934951       1.41584174
Zn       7.22205000       4.09364000       1.29232000      -0.37865467       0.62816252       1.16211595
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.83433945 magmom=10.0021822 free_energy=-90.84146509 stress="-0.050366432122637556 0.026507835833226513 -0.0583826192166591 0.026507835833226513 -0.04223754413306191 -0.0017863103560773167 -0.0583826192166591 -0.0017863103560773167 -0.040022409550566324" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55501000       1.76572000       3.11025000       4.93765098      -4.85480003       0.11596250
Cr       4.26196000       4.00496000       3.09705000      -3.24339374       5.17394433      -0.65003433
Cr       1.43955000       0.89082000       0.71945000      -0.55426636      -0.82352883       0.11395230
Cr       2.96299000       1.62049000       3.32428000      -3.93998323      -0.17648523       0.14949548
O        2.72730000       0.16552000       1.92733000       0.03781620      -1.07537804       1.09316807
O        1.34965000       2.33068000       2.02376000       0.28112020       0.41694320       0.14617272
O        4.23911000       0.66031000       4.18868000       0.72746704       1.27434686      -0.21010871
O        2.74170000       3.40487000       4.17818000       1.50482299      -1.07998846      -1.06965010
O        0.06300000       0.02548000       2.01984000       1.58498468       0.97548496      -0.41777887
O        4.23543000       2.40604000       2.10682000      -1.59523095       0.72641725      -1.34134208
O        5.47380000       3.31648000       4.10283000       1.82043453      -0.49252926       0.83118456
O        1.35088000       0.70267000       4.16002000      -0.82561629       0.30868700       0.08557824
Zn       7.20068000       4.18190000       1.28362000      -0.73580604      -0.37311375       1.15340021
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.26148128 magmom=9.9996963 free_energy=-91.26153868 stress="-0.04676153647941185 0.007257744776099533 0.0035757953808734045 0.007257744776099533 -0.03641050175284146 0.0019903233255318263 0.0035757953808734045 0.0019903233255318263 -0.02342445485895334" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66950000       1.68618000       3.08257000      -0.32646140       1.98444161       1.76769737
Cr       4.24934000       4.02900000       3.07476000       0.39453906       0.63154275       0.06929095
Cr       1.38254000       0.87555000       0.69054000       0.70794268      -0.80846793       0.58431547
Cr       2.88607000       1.56455000       3.30615000      -0.32042720      -0.28292550      -0.96385477
O        2.76011000       0.13578000       1.93245000      -1.60413380      -0.12615180       0.89415808
O        1.25202000       2.33800000       1.95335000       1.82530734       0.39310995      -0.07728842
O        4.38309000       0.94248000       4.21607000      -0.91770405      -0.83852832      -0.44351846
O        2.87603000       3.11409000       4.11497000      -0.20167840       2.68445164       1.02090366
O        0.10706000       0.13413000       2.16717000      -0.07301885      -1.68985671      -2.98181127
O        4.18139000       2.32723000       2.03236000       0.30549516       0.59896309       1.06159611
O        5.67104000       3.29442000       4.11833000       0.44155804      -0.39421386      -0.77860544
O        1.29650000       0.83590000       4.22327000      -0.66655602      -1.37967018      -0.05781575
Zn       7.14142000       4.25574000       1.34841000       0.43513746      -0.77269472      -0.09506752
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.22994711 magmom=10.0002431 free_energy=-91.23350644 stress="-0.052852108937726426 -0.018897146461219917 0.01153556951216249 -0.018897146461219917 -0.045414912023661956 -0.0006289464700195432 0.01153556951216249 -0.0006289464700195432 -0.0218003836696604" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77406000       1.70117000       3.11056000      -2.58347021       0.28389780      -0.11292839
Cr       4.24142000       4.04232000       3.06392000      -0.81700854      -1.14452996       2.32936749
Cr       1.36789000       0.83326000       0.66605000       0.60471836      -0.28345576      -0.66788425
Cr       2.78492000       1.52727000       3.24485000       1.19955704       2.39824581       0.83116942
O        2.55124000       0.03734000       2.05105000       3.01082877       0.24799501      -1.42242839
O        1.44289000       2.34254000       1.88303000      -0.30647984      -0.09084711       1.47926284
O        4.40107000       0.98808000       4.27546000      -0.29263704      -0.48763331      -1.60698486
O        3.02103000       3.34943000       4.24055000      -0.62219279      -0.60298324      -0.66600342
O        0.22782000       0.02587000       1.90137000      -2.53973080       0.01685980       0.84183964
O        4.15170000       2.46832000       2.09216000       0.67375672      -1.36336537       0.39244046
O        5.86255000       3.27731000       4.01269000      -1.03734790       1.17143793       0.33480734
O        1.14260000       0.67882000       4.25786000       2.51306769       0.48846460      -1.00172701
Zn       7.08970000       4.28533000       1.41370000       0.19693854      -0.63408620      -0.73093085
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.94523859 magmom=10.0000876 free_energy=-90.95240507 stress="-0.08883304776906155 0.00419245791805777 0.006498090456969425 0.00419245791805777 -0.07503774053323148 -0.013205994336276863 0.006498090456969425 -0.013205994336276863 -0.03671611362711504" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78628000       1.76020000       3.13574000      -0.73360835      -2.01740102      -0.51226713
Cr       4.25301000       3.98155000       3.12131000       0.29805248       2.36503075      -0.75939904
Cr       1.36337000       0.81896000       0.62053000      -0.27076439       1.43196172       0.98136038
Cr       2.73922000       1.60252000       3.22526000       3.04487269      -0.81843553       1.56033278
O        2.68936000       0.04142000       1.97988000      -1.63091597       0.90792959       0.31854964
O        1.57662000       2.30347000       1.99026000      -2.05911518       0.88763234      -1.17421177
O        4.36382000       0.85539000       4.17713000       0.67093416       0.17015982       0.56324569
O        2.97560000       3.49199000       4.32499000      -0.81207239      -3.41443750      -1.63903902
O        0.09785000      -0.03485000       1.75425000       1.70570035       1.03108273       1.77880755
O        4.25276000       2.38171000       2.25992000      -0.49482304      -0.59633326      -1.59120574
O        5.78658000       3.39619000       3.98222000      -0.04066204      -0.08347704       1.17256678
O        1.30719000       0.60831000       4.13638000      -0.29301113       1.43788139       0.48584857
Zn       7.04980000       4.26860000       1.42652000       0.61541280      -1.30159401      -1.18458871
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.12834 magmom=9.9994553 free_energy=-91.13686921 stress="-0.0639731955512005 0.00835202061762603 -0.0033052083404861033 0.00835202061762603 -0.03504234921488626 0.02130349629178661 -0.0033052083404861033 0.02130349629178661 -0.04319239293695728" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77991000       1.72918000       3.15497000      -0.34078690      -0.46257568      -0.56227559
Cr       4.26353000       4.00633000       3.13077000      -0.60393795       1.30785898      -1.08482062
Cr       1.34625000       0.85332000       0.62539000       1.40828444      -1.36028218       1.44722861
Cr       2.83070000       1.67475000       3.26539000       1.16509299      -2.26663553      -1.41656160
O        2.61921000       0.20410000       1.95976000       1.09463684      -1.48395253       0.10241188
O        1.36749000       2.37644000       1.92493000       0.81722624      -0.05215716       0.24976030
O        4.45035000       0.75887000       4.10906000      -1.80151347       1.24123710      -0.68206185
O        2.80874000       3.19829000       4.18412000       0.68202386       2.92141554       0.70213702
O        0.23961000       0.11429000       1.96271000      -1.90267715      -1.05877389      -0.21813230
O        4.31545000       2.21807000       2.15796000      -0.76211502       2.04227749      -0.39993350
O        5.63376000       3.39586000       4.14184000       1.07365239      -0.86586716      -0.02306091
O        1.40523000       0.76189000       4.09870000      -1.33722326      -1.04115151       1.54993046
Zn       7.03875000       4.19267000       1.38407000       0.50733698       1.07860653       0.33537810
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.42589151 magmom=10.0003097 free_energy=-91.43325624 stress="-0.038083512777469686 0.0025265799147529294 0.0023857595663150997 0.0025265799147529294 -0.049827287487279756 0.010477056968674498 0.0023857595663150997 0.010477056968674498 -0.022405578669644762" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75737000       1.69690000       3.16201000      -0.39739359       0.10635797      -0.43137886
Cr       4.24782000       4.05542000       3.07672000       0.06916649       1.58975853       0.86888492
Cr       1.39112000       0.82312000       0.67562000      -0.56182342      -0.07244470       0.38038887
Cr       2.98929000       1.68778000       3.23682000      -2.70041359      -0.09050309      -0.04949447
O        2.64833000       0.13503000       1.99881000       0.76850423       0.00453744       0.31038491
O        1.23854000       2.35276000       1.88353000       1.40147052      -0.48578844       1.03056386
O        4.34707000       0.79408000       4.04163000       0.40574843      -0.25942393       0.62604646
O        2.75173000       3.37108000       4.19100000       0.95736249      -1.16967641      -0.81803759
O        0.17386000       0.13237000       2.10879000      -1.56415299      -1.12958700      -2.25191333
O        4.26372000       2.45317000       2.00991000      -0.08564279      -0.17344837       1.18387625
O        5.58057000       3.19268000       4.16201000       0.28465793       0.54504366      -0.51583753
O        1.24080000       0.72467000       4.32386000       0.74889948       0.12408007      -1.10859713
Zn       7.05301000       4.16163000       1.36007000       0.67361682       1.01109425       0.77511365
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.9341553 magmom=9.9993977 free_energy=-90.93894919 stress="-0.06876860765511927 -0.020902576055115533 0.006979964696037088 -0.020902576055115533 -0.07297564926494776 -0.03570654545653947 0.006979964696037088 -0.03570654545653947 -0.027851496514609483" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68796000       1.66463000       3.13407000      -0.48551259      -0.84677052      -0.09813004
Cr       4.20958000       4.12462000       3.08612000       0.13118417       2.29429574       0.84497328
Cr       1.41896000       0.78575000       0.73599000      -0.97522079       0.08313590      -0.02274967
Cr       3.02775000       1.71777000       3.16807000      -3.26147058      -0.72156663       0.52803046
O        2.75416000       0.04318000       2.08793000      -0.68411394       0.70505280      -0.43190604
O        1.38414000       2.19319000       2.02548000       0.40044799       1.29743030       0.51767757
O        4.29798000       0.75402000       4.18727000       1.04332258       0.49903903      -0.40458767
O        2.89036000       3.51482000       4.15630000      -0.22450981      -2.64848473      -0.53496860
O       -0.01463000      -0.02808000       1.90242000       2.94951301       1.89511995       1.09829422
O        4.21895000       2.67419000       2.01451000       0.47918841      -2.73318179      -0.27246902
O        5.53098000       3.19377000       4.04759000       0.56188898       0.77159305       1.25882450
O        1.16064000       0.68533000       4.34199000       1.15924296       1.12168373      -1.49453265
Zn       7.09129000       4.16882000       1.37072000      -1.09396038      -1.71734684      -0.98845634
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.57353785 magmom=10.0002981 free_energy=-90.57743046 stress="-0.08774995400931518 0.008530293179022775 -0.0068809130010243635 0.008530293179022775 -0.04915380903553377 0.01809305673523407 -0.0068809130010243635 0.01809305673523407 -0.05613876002327945" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.54667000       1.58244000       3.10088000       2.17153434       2.32854185       0.04416124
Cr       4.18638000       4.22916000       3.13997000       1.77346867      -2.88997173      -0.13972580
Cr       1.40824000       0.76487000       0.75331000       3.65243411       0.59552328      -1.51779665
Cr       2.97379000       1.73839000       3.13811000      -0.83772147      -2.15272167       2.24589133
O        2.72619000       0.12688000       2.08020000       0.90638449      -0.86139612      -0.62290368
O        1.55562000       2.26506000       2.15134000      -2.53799582       1.45809240      -2.16864349
O        4.46543000       0.78829000       4.37980000      -1.99300458       1.65426901      -1.79023772
O        2.93986000       3.30952000       4.17416000      -0.22136538       1.79937469       0.28698669
O        0.20080000       0.08101000       1.84236000      -3.37619812      -1.48884736       1.95992162
O        4.27988000       2.49655000       2.00974000      -0.05290604       0.31724550       0.33281314
O        5.51658000       3.34683000       4.09181000       0.49924402      -0.57322141       0.01466559
O        1.25811000       0.81077000       4.10566000       0.02353398       0.07335821       1.36470962
Zn       7.09737000       4.10367000       1.34683000      -0.00740821      -0.26024664      -0.00984189
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.58818983 magmom=10.0003061 free_energy=-90.59703029 stress="-0.03336263969655848 0.016227681444395223 -0.021003823818872693 0.016227681444395223 -0.06639986354118693 0.017293403804734885 -0.021003823818872693 0.017293403804734885 -0.04030922486420544" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.47091000       1.61704000       3.11031000       4.73791343       1.63820888      -0.59131662
Cr       4.25059000       4.19267000       3.18497000      -0.01629399      -0.37190761      -2.12245747
Cr       1.51843000       0.78912000       0.67277000      -1.57318855       1.91379644       2.46896775
Cr       2.92366000       1.69660000       3.22172000      -2.40304808       0.01682473      -0.15617276
O        2.78181000       0.14199000       1.95978000      -0.19854389       0.01985848       0.95601661
O        1.39910000       2.40093000       1.96205000       0.72616670      -3.33406777       1.56665348
O        4.41317000       0.94823000       4.32346000      -1.06708692      -1.06983995       0.47769086
O        2.85227000       3.35368000       4.39177000       0.94049629      -0.72794509      -2.22669159
O        0.10180000       0.11350000       2.00910000       0.00533136      -0.77840806      -1.20457538
O        4.32649000       2.40028000       2.04446000      -1.45990767       1.53364309      -0.31354320
O        5.58898000       3.31636000       4.04771000       0.96943942      -0.46586917       0.83593342
O        1.36471000       0.90218000       4.07136000      -1.15125577      -0.79005046       1.13186421
Zn       7.08672000       4.03293000       1.30732000       0.48997768       2.41575649      -0.82236932
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.03352084 magmom=10.0001944 free_energy=-91.03923217 stress="-0.00863702598099976 -0.00220012553187794 0.00181468677189176 -0.00220012553187794 -0.060848719962797254 -0.035384104002024894 0.00181468677189176 -0.035384104002024894 -0.026909364604554342" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57090000       1.73003000       3.09966000      -0.19929113      -3.23527586      -0.38848727
Cr       4.31591000       4.08236000       3.14898000      -1.22991715       2.85924412      -0.70769584
Cr       1.56675000       0.89218000       0.66169000      -2.97140305      -2.61613495       0.28969578
Cr       2.82636000       1.69348000       3.30271000      -0.74892201       0.04578113      -0.03284913
O        2.76221000       0.13934000       1.99477000       0.31457871      -0.68433835       0.26198313
O        1.33902000       2.08403000       1.99177000       0.42216552       3.85216119       1.07115556
O        4.22913000       0.89465000       4.28818000       1.81214334       0.19499726      -0.69877487
O        2.91912000       3.40525000       4.29322000       0.17576062      -0.41474598      -0.60613022
O        0.02789000       0.04850000       2.04559000       0.57253256      -0.05169267      -0.55089386
O        4.09697000       2.61034000       2.08475000       0.65000213      -1.96037964       0.32487655
O        5.76785000       3.23544000       4.02402000       0.39147776       1.11019982       0.73050634
O        1.27093000       0.77198000       4.25188000       0.27645226       0.51053617      -0.80284885
Zn       7.09582000       4.04618000       1.24856000       0.53442044       0.38964776       1.10946267
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.71702683 magmom=10.0007697 free_energy=-91.72227131 stress="-0.027627434301155922 -0.02658851348656504 0.03674200580995022 -0.02658851348656504 -0.023843343807454467 0.005244110593627756 0.03674200580995022 0.005244110593627756 -0.020300032017543723" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62200000       1.70420000       3.05913000      -0.63626713      -1.14285720       1.15435326
Cr       4.32876000       4.07803000       3.07496000      -0.15650689       0.62142152       1.15951135
Cr       1.44409000       0.88861000       0.68898000      -0.64069411      -1.70781127       1.21194256
Cr       2.75824000       1.67747000       3.37369000       0.71232214      -0.66381826      -0.05361768
O        2.72550000       0.05313000       2.07141000       0.56219126       0.61088365      -0.93805318
O        1.39216000       2.32029000       2.11305000       0.12561126       0.08846983      -1.28135565
O        4.35379000       0.84136000       4.22652000      -0.31606479       0.91511255      -0.46659730
O        3.00777000       3.39434000       4.13664000      -0.81459966       0.25063361       1.75896773
O        0.15521000       0.01646000       2.00556000      -0.27628775       0.82372415      -0.93423329
O        3.98709000       2.54791000       2.14515000       1.66037441      -1.23791606      -0.50227592
O        5.87442000       3.34738000       4.06714000      -1.36793614      -0.00680482      -0.76148784
O        1.20753000       0.69349000       4.26315000       0.91817118       0.88219437      -1.17683402
Zn       7.12562000       4.07965000       1.24819000       0.22968621       0.56676795       0.82967997
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.93426963 magmom=9.9999002 free_energy=-90.94437084 stress="-0.09395467352708983 -0.008929368250833986 0.004278487790301927 -0.008929368250833986 -0.0388230124335116 0.0481903962007932 0.004278487790301927 0.0481903962007932 -0.05307589021461273" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62859000       1.65431000       3.05930000       2.06767394       1.45212239       0.11817209
Cr       4.34647000       4.09751000       3.05274000      -2.05485736      -0.30623253       0.44809451
Cr       1.30353000       0.79510000       0.73255000       4.51043770       2.24145097      -2.37759888
Cr       2.74847000       1.63440000       3.40471000       1.84864206       1.45201191      -1.40530850
O        2.72841000       0.09288000       1.97947000      -0.02149979       0.52100255       0.20177885
O        1.46403000       2.48672000       2.06554000      -0.56833180      -2.52606951       0.29322750
O        4.48298000       0.88365000       4.21574000      -2.29193445      -0.12928848       0.61417509
O        2.94102000       3.46054000       4.31728000       0.04959994      -1.41164762      -1.33034870
O        0.20404000       0.12360000       1.90601000      -3.06517564      -1.90281175       1.60592333
O        4.21407000       2.25986000       2.16198000      -1.06467030       1.54430262      -0.55448685
O        5.68360000       3.39057000       3.99006000       1.23779101      -1.28267798       1.38581633
O        1.25405000       0.74897000       4.09028000      -0.45153289      -0.64997364       1.42243108
Zn       7.16009000       4.15557000       1.28037000      -0.19614241       0.99781108      -0.42187584
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.64312737 magmom=10.0005309 free_energy=-91.64348995 stress="-0.04822788100067126 0.0051984192578226895 -0.04066828603295021 0.0051984192578226895 -0.04710147761507019 -0.013992812289824672 -0.04066828603295021 -0.013992812289824672 -0.02419248173191169" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71883000       1.69110000       3.08001000      -1.04137256      -0.80917748       0.99754508
Cr       4.27972000       4.07018000       3.06090000      -0.98262364       0.90790427      -0.43764258
Cr       1.36588000       0.79448000       0.67098000      -0.28194349      -0.10104017      -0.46687277
Cr       2.83553000       1.65806000       3.33265000       0.28917568      -0.61482566      -0.06147068
O        2.69947000       0.21135000       1.94930000       0.37137057      -1.68964542       0.70632462
O        1.43469000       2.16812000       2.03760000      -0.06222896       2.09130391      -0.33118036
O        4.30293000       0.87134000       4.34349000       0.81331497      -0.22208223      -0.78667057
O        2.85191000       3.33213000       4.33731000       0.31057947       0.16524750      -0.88249941
O       -0.01942000       0.04729000       1.99412000       2.91185997       0.71432609       0.40617217
O        4.29310000       2.36218000       2.11979000      -0.92773340       0.77720487       0.39166692
O        5.59348000       3.22901000       4.09300000       0.63860908      -0.25706441      -0.29222561
O        1.23913000       0.68193000       4.14881000       0.15923777       0.32233415       0.88236613
Zn       7.16376000       4.26270000       1.29099000      -2.19824546      -1.28448543      -0.12551294
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.86515653 magmom=9.9998655 free_energy=-90.86932909 stress="-0.037375261580149505 -0.002179038636986707 0.019876841982688857 -0.002179038636986707 -0.07763480853808251 -0.0425216381861712 0.019876841982688857 -0.0425216381861712 -0.035666523570582864" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76264000       1.69638000       3.14376000      -0.32658912      -1.54380547      -1.36491841
Cr       4.17074000       4.04536000       3.08556000       2.33389964       1.32277626       1.94380011
Cr       1.42603000       0.80812000       0.59162000      -1.00803646      -1.03449870       2.85117291
Cr       2.95925000       1.66899000       3.24583000      -1.95937960      -1.81442648      -0.12608535
O        2.67836000       0.04112000       2.07717000       0.39339866       0.50167045      -0.46307887
O        1.40893000       2.21653000       1.96112000       0.75583362       1.15898291       0.45466009
O        4.21665000       0.80757000       4.34251000       0.52193907       0.29795219      -1.23927852
O        2.81904000       3.24610000       4.17518000      -0.01630720       0.92867188       0.24886627
O        0.18512000       0.03789000       2.11733000      -2.14204661       0.49359137      -2.33749382
O        4.16698000       2.59541000       2.06586000       0.60914369      -2.83682382      -0.21668477
O        5.61262000       3.14084000       4.13966000      -0.57749596       2.36609950       0.37022622
O        1.24924000       0.61506000       4.30582000       0.77700729       0.95447975      -0.99592868
Zn       7.08366000       4.30833000       1.31337000       0.63863298      -0.79466985       0.87474281
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.35894915 magmom=9.9997362 free_energy=-91.36082332 stress="-0.05534374189390244 -0.0011261062648006404 0.02695327885163958 -0.0011261062648006404 -0.018804514901082748 -0.003898592638857211 0.02695327885163958 -0.003898592638857211 -0.010916674050122303" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73776000       1.65805000       3.17197000       0.79908625       0.99581192      -1.63352909
Cr       4.15417000       4.01425000       3.19026000       1.25051075       1.42857903      -1.62529822
Cr       1.42020000       0.79519000       0.62664000       0.42314333       1.23514407       2.76506870
Cr       3.00680000       1.62147000       3.15652000      -3.80447586      -1.02924517       0.32885387
O        2.64973000      -0.04207000       2.13386000      -0.62751628       1.59217139      -1.05317668
O        1.46662000       2.43715000       1.97486000      -0.12239045      -1.64094129       0.48237951
O        4.38620000       0.74014000       4.12209000       0.35867816       0.81800685      -0.23869771
O        2.76928000       3.39466000       4.14674000       0.19229912      -1.21833088      -0.55273339
O        0.17859000       0.15177000       1.89903000      -0.95454321      -0.98126862       0.72062670
O        4.23206000       2.41704000       2.00059000       0.86611067       0.36594973       1.37398240
O        5.56497000       3.32789000       4.09569000       0.27897908      -0.51077557       0.44626821
O        1.32552000       0.71907000       4.28430000      -0.21318464      -0.24884700      -0.75245743
Zn       7.02569000       4.30270000       1.37993000       1.55330307      -0.80625447      -0.26128687
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.50170522 magmom=9.9999691 free_energy=-90.50192961 stress="-0.1138018148267315 0.01822091823773041 -0.032738722728215215 0.01822091823773041 -0.052877117634944834 0.023605510527993846 -0.032738722728215215 0.023605510527993846 -0.07834828978300867" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74356000       1.68667000       3.11305000       1.51120668      -0.10970952       0.33810142
Cr       4.17375000       4.00124000       3.23880000       0.02439050       1.61886033      -2.01631432
Cr       1.41765000       0.84542000       0.74658000      -0.06824628       1.24135030      -2.70238512
Cr       2.90715000       1.59764000       3.08479000       0.33069553       0.03120274       2.53971416
O        2.53432000       0.13686000       1.99219000       2.06458822      -2.96327317       0.61690433
O        1.50111000       2.35039000       2.04434000      -0.86437214       1.05915478      -0.96474173
O        4.59338000       0.68601000       3.99065000      -2.27925565       0.61218236       0.37601304
O        2.76111000       3.41440000       4.19084000       0.92533713      -0.91562874      -0.79885795
O        0.02557000       0.19928000       1.73098000       0.44271740      -0.83006822       2.15526547
O        4.44287000       2.29253000       2.09426000      -2.85086720       2.86177423      -0.94758276
O        5.57257000       3.36728000       4.10927000       0.85908242      -1.01918555       0.45802391
O        1.36641000       0.79661000       4.10553000       0.02701323      -1.06001808       1.23845127
Zn       7.03187000       4.24539000       1.44750000      -0.12228983      -0.52664146      -0.29259173
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.15934135 magmom=10.0007133 free_energy=-91.15978373 stress="-0.047685905522607916 0.008650063332643032 0.012445409058611575 0.008650063332643032 -0.06791792413976536 -0.04289381602989872 0.012445409058611575 -0.04289381602989872 -0.044328318631024176" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80676000       1.75127000       3.05007000      -3.13780069      -1.22681580       1.27291347
Cr       4.19109000       4.02420000       3.18122000       1.04839184       1.38378616      -0.63162926
Cr       1.38843000       0.93311000       0.71041000       0.39712206      -2.84893335      -1.98559995
Cr       2.82332000       1.64142000       3.14816000       2.13247921      -1.14662325       0.73785883
O        2.67609000      -0.02755000       1.90049000      -1.57562263       1.74010629       1.42730157
O        1.43783000       2.35799000       1.91537000       0.45280890      -0.04485397       1.06915072
O        4.40277000       0.72915000       4.06308000       0.07129993       1.23358212      -1.16988079
O        2.91483000       3.27772000       4.20520000      -0.47593539       0.66040141       0.29092408
O        0.08797000       0.14458000       1.92138000       0.21775094      -0.44889417       0.07921022
O        4.25371000       2.60416000       2.12484000       0.31988154      -1.87956424      -0.93450448
O        5.68223000       3.16231000       4.15991000      -0.44157950       0.67471023      -0.26341780
O        1.38119000       0.67132000       4.06880000      -0.62721939       0.99098282       1.23338372
Zn       7.04811000       4.15042000       1.49703000       1.61842318       0.91211575      -1.12571033
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.2031792 magmom=10.0003272 free_energy=-91.21004554 stress="-0.03163787551380553 -0.010551308576428331 0.02208638339281901 -0.010551308576428331 -0.06050320856735348 -0.02004505772526125 0.02208638339281901 -0.02004505772526125 -0.0032079331350083327" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74681000       1.74604000       3.04975000      -1.26623797      -1.43290322      -0.57954880
Cr       4.28180000       4.06593000       3.11671000       0.28040007      -0.52864918       0.95249345
Cr       1.35166000       0.88467000       0.55110000       0.16511461      -1.98182796       1.61752521
Cr       2.83043000       1.65039000       3.24993000      -0.24030355       0.26621100      -0.44402177
O        2.64179000       0.06734000       2.04282000       1.54657494       0.44699451      -0.77599270
O        1.43271000       2.28518000       1.86959000       0.07279192       0.15494789       1.25961830
O        4.25718000       0.91967000       4.14032000       1.33421606      -0.73038176       0.07906841
O        2.96147000       3.28679000       4.27047000      -0.74925068       0.73578593      -0.57738869
O        0.27176000       0.08271000       2.07269000      -2.68299095      -0.16920647      -1.94801260
O        4.06273000       2.58548000       2.00801000       1.15798968      -1.09548347       1.17636726
O        5.65670000       3.17207000       4.14881000      -0.26313640       2.27257591       0.61475076
O        1.26185000       0.68875000       4.24718000       0.28570725       0.65859243      -0.77140812
Zn       7.11831000       4.11159000       1.48646000       0.35912501       1.40334441      -0.60345069
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.24634909 magmom=9.9999337 free_energy=-91.25413986 stress="-0.07639684555432005 -0.010139823468331564 -0.0015713364727185514 -0.010139823468331564 -0.04239065764552692 0.018909343761908427 -0.0015713364727185514 0.018909343761908427 -0.0014927075510600286" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62139000       1.70282000       3.05468000       1.22436259       0.10395184       0.32525088
Cr       4.36548000       4.07680000       3.09063000      -1.57359617       1.62998910      -1.20557618
Cr       1.33775000       0.77350000       0.49187000       0.15246489       2.04336300       4.64423397
Cr       2.82359000       1.67188000       3.30717000      -1.19219578      -0.46166243      -0.27437058
O        2.74431000       0.19924000       2.05659000      -0.15466814      -1.56900824      -0.76021023
O        1.40042000       2.19384000       2.03297000       0.11046347       1.71798677      -0.74231391
O        4.38933000       0.91357000       4.26374000      -1.36732539       0.04410675      -0.18037555
O        2.87535000       3.43466000       4.25269000       0.61418009      -2.32437358      -1.55852240
O        0.09711000       0.04942000       1.94810000       1.44728729       0.50968184       0.23237938
O        4.17300000       2.34348000       2.07132000       0.00910680       1.36697139       0.56899047
O        5.62494000       3.39042000       4.13867000       1.19391157      -1.39042369       0.64716069
O        1.14697000       0.82362000       4.27403000       0.92374137      -0.70389571      -1.24440068
Zn       7.19118000       4.14495000       1.44658000      -1.38773259      -0.96668702      -0.45224587
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.71664522 magmom=9.9994226 free_energy=-91.7255476 stress="-0.053679525867164624 -0.004469721600621175 0.000904507412719825 -0.004469721600621175 -0.05108578094163638 0.01817856076033437 0.000904507412719825 0.01817856076033437 -0.03201901662026799" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57537000       1.66339000       3.09405000       1.70775202       0.33005142       0.56173269
Cr       4.35601000       4.12531000       3.05212000      -1.10824048       0.09732033       0.81703395
Cr       1.36454000       0.74926000       0.65508000       1.94809123       1.30138074      -0.66913697
Cr       2.78590000       1.67757000       3.32352000       0.18771893      -0.72533945      -0.83366918
O        2.77150000       0.06483000       1.95834000      -0.56683349       0.73470092       0.12630318
O        1.36404000       2.36485000       2.09416000       0.42390814      -1.07436006      -0.80691484
O        4.35056000       0.88038000       4.32811000      -0.63787673       0.39238674      -1.02016462
O        2.85172000       3.36104000       4.05838000       0.46363742       1.64512233       1.05311683
O        0.17926000       0.12852000       1.88527000      -1.45414843      -1.31262109       0.97978496
O        4.25083000       2.45504000       2.18434000      -0.91999784       0.02550362      -1.18332129
O        5.68000000       3.37245000       4.10005000      -0.17001824      -0.69533060       0.07364848
O        1.22111000       0.79697000       4.06863000       0.17813545      -0.70539666       1.42213364
Zn       7.19073000       4.13392000       1.39140000      -0.05212798      -0.01341825      -0.52054683
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.51660321 magmom=10.0000558 free_energy=-91.517336 stress="-0.028325600499238043 -0.004607557889787429 -0.014517862886044182 -0.004607557889787429 -0.06927933765166074 -0.016619996637264628 -0.014517862886044182 -0.016619996637264628 -0.05257223599851446" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60191000       1.66687000       3.18561000      -0.92638570      -1.29370687      -1.13067308
Cr       4.31092000       4.15158000       3.04689000      -0.72187191      -1.42186065       0.29905863
Cr       1.48319000       0.81210000       0.78536000      -1.81171544       1.07297108      -2.74160544
Cr       2.77465000       1.65678000       3.26913000       0.87429359       1.33439948       0.23712822
O        2.69411000       0.01874000       1.89494000       2.17078766      -0.13825027       1.61311310
O        1.39519000       2.30557000       2.01002000      -0.41330856       0.23330291       0.51098165
O        4.25362000       0.87170000       4.24090000       1.31459964       0.15084907      -0.72633905
O        2.87399000       3.52646000       4.11323000       0.02342783      -1.72155552      -0.31346760
O        0.15800000       0.10249000       1.99505000      -1.08658756       0.04823724      -0.71705910
O        4.10564000       2.64141000       2.08052000       0.51937598      -1.95379389       0.38661304
O        5.68108000       3.19559000       4.03601000       0.25728370       1.72960832       0.92372472
O        1.31839000       0.63727000       4.13692000      -0.60576026       1.72091236       1.31205478
Zn       7.16632000       4.10738000       1.30393000       0.40586102       0.23888674       0.34647013
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.19988894 magmom=9.9981315 free_energy=-91.2005815 stress="-0.038069827051616906 -0.02498419708559512 0.01580102584280576 -0.02498419708559512 -0.043933701419792935 0.005328461637230252 0.01580102584280576 0.005328461637230252 -0.04254236400975949" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57999000       1.64311000       3.21268000       1.48681576       0.35203008      -1.91037581
Cr       4.22099000       4.08567000       3.09188000      -0.32661670       1.58021861       0.06951509
Cr       1.54805000       0.91096000       0.73502000      -2.15630802      -2.73561761       0.93364670
Cr       2.83343000       1.69726000       3.18525000      -1.47181570      -1.08846765       2.04660255
O        2.83291000       0.08387000       2.03929000      -1.50342449      -0.11398223       0.04334180
O        1.35108000       2.23129000       2.00776000      -0.34222864       1.80913126       0.98828851
O        4.36922000       0.82528000       4.14466000      -0.79242209      -0.19238382       1.20439520
O        2.89138000       3.50808000       4.27801000       0.32791812      -1.53254695      -1.18008416
O        0.00103000       0.06283000       2.02876000       1.89004817       0.49566684      -0.37651631
O        4.08764000       2.42964000       2.07116000       1.88233263       0.88226719       0.52666805
O        5.63928000       3.28933000       4.04527000       0.45754851      -0.28904302      -0.76733908
O        1.30126000       0.77845000       4.44693000       0.62105852       0.76505824      -2.99216452
Zn       7.15847000       4.09003000       1.21774000      -0.07290607       0.06766909       1.41402200
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.41025248 magmom=9.9999056 free_energy=-90.4103423 stress="-0.062375281577944745 0.010434000904128037 -0.035968569190096625 0.010434000904128037 -0.029209213261789223 0.021037111278761712 -0.035968569190096625 0.021037111278761712 -0.043807534268571445" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60328000       1.62012000       3.14484000       2.57526579       0.34592456       1.33822066
Cr       4.08738000       4.04904000       3.15417000       2.56002963       1.40649640      -0.80569903
Cr       1.52188000       0.87949000       0.68288000       0.59550896      -0.58575218       3.12012976
Cr       2.86484000       1.71439000       3.19805000      -1.83534809      -2.05903063       1.27066743
O        2.72475000       0.15067000       2.17679000      -0.03050800      -0.99661402      -1.94273907
O        1.29331000       2.43802000       2.13476000       1.54138942      -0.88081255      -1.10410388
O        4.42062000       0.73277000       4.29765000      -0.95407076       1.66867314      -1.88167655
O        2.96659000       3.26028000       4.33956000       0.06574303       1.42147845      -0.07881326
O        0.21961000       0.10926000       1.96693000      -1.22008114      -0.78726671      -0.58527519
O        4.35737000       2.34638000       2.13443000      -3.13339813       1.99431608      -1.17890548
O        5.59301000       3.41286000       3.94394000       0.49208873      -0.78041551       1.45729321
O        1.28684000       1.03592000       4.32602000      -0.41221678      -1.86644950      -0.19456643
Zn       7.14702000       4.08096000       1.19025000      -0.24440266       1.11945248       0.58546782
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.75129454 magmom=9.9998795 free_energy=-90.75403527 stress="-0.05556840907186954 0.010272142775234284 -0.01741681675898288 0.010272142775234284 -0.021368936111990484 0.005100189488422225 -0.01741681675898288 0.005100189488422225 -0.042545872555525936" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69199000       1.65666000       3.09165000      -0.98823158       1.58087727      -1.35019778
Cr       4.06978000       4.02288000       3.16349000       2.46792152       2.05752225      -0.17711963
Cr       1.49009000       0.80410000       0.73736000      -0.57568165       2.31709240      -0.93748648
Cr       2.86844000       1.69117000       3.29430000      -0.20877677      -1.45706004       0.07780514
O        2.59601000       0.11109000       2.02082000       2.53455466      -0.21543055       1.29240292
O        1.53722000       2.41651000       2.07509000      -0.80519071      -0.52188795      -0.55413665
O        4.37486000       0.81534000       4.30041000       0.49323903       0.11874086      -0.81812801
O        2.97696000       3.29805000       4.48222000      -0.49751025      -0.14488255      -1.81689608
O        0.24449000       0.05654000       1.84742000      -2.96154116      -0.15110531       1.13906707
O        4.27450000       2.60852000       2.04970000      -0.52951124      -1.84975522       0.65707212
O        5.58104000       3.34491000       4.03042000       0.34419597       0.10187063      -0.41668517
O        1.25281000       0.92967000       4.12074000       0.82249389      -2.26156557       1.63755760
Zn       7.11881000       4.12799000       1.20150000      -0.09596172       0.42558379       1.26674493
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.03046768 magmom=10.0004021 free_energy=-91.03502223 stress="-0.033963866126587784 -0.012819905972503879 0.013153229261002085 -0.012819905972503879 -0.07141945693407038 -0.061734903191017786 0.013153229261002085 -0.061734903191017786 -0.0250490373713984" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71728000       1.75818000       3.00524000       0.27099806      -2.19180099      -1.14985445
Cr       4.16414000       4.04110000       3.14719000       1.18172880       0.83891409      -1.31151306
Cr       1.43804000       0.81342000       0.75288000      -0.44847492      -0.17249643      -0.93143452
Cr       2.90786000       1.65268000       3.36795000      -1.04018142      -0.89979189      -0.68960414
O        2.79588000       0.06260000       2.04729000      -1.97560276       0.41027948       0.61682113
O        1.61862000       2.23522000       1.94832000      -1.56638934       1.51109481       0.98482532
O        4.45407000       0.94693000       4.14814000      -0.06546812      -0.90778879       1.24087640
O        2.88715000       3.36881000       4.38127000      -0.25565428      -1.38211219      -1.20428961
O       -0.05498000       0.05648000       1.94225000       2.90167091       0.95708426       0.27854565
O        4.08306000       2.58220000       2.06678000       0.87447539      -1.10343367       0.51171018
O        5.60505000       3.23514000       4.02097000       0.13880645       1.88027530       1.19399482
O        1.29495000       0.54227000       4.14588000       0.00999673       2.39138312       0.75912947
Zn       7.07141000       4.19079000       1.26755000      -0.02590550      -1.33160708      -0.29920718
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.33720646 magmom=10.0004982 free_energy=-91.34349992 stress="-0.05396859485243589 -0.010341224022933889 0.030702453400822963 -0.010341224022933889 -0.05544856596124911 -0.004707088745455747 0.030702453400822963 -0.004707088745455747 -0.02681991824256184" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70447000       1.77854000       2.93134000      -0.01664080      -0.49301636       3.28495628
Cr       4.25794000       4.06262000       3.09378000      -1.58939340       0.32692182       1.22153272
Cr       1.38586000       0.82350000       0.70835000       1.44858599      -0.61814270      -0.44109797
Cr       2.92298000       1.61109000       3.37205000      -1.47923849      -0.77554549       0.88730459
O        2.67544000       0.08374000       2.16560000       0.98384606      -0.02818766      -1.84592077
O        1.40378000       2.31530000       1.98544000       1.27367431       0.65677642      -0.33000534
O        4.53700000       0.89775000       4.21606000      -1.74346999       0.44708328      -0.68097277
O        2.79834000       3.31545000       4.14767000       0.57257458       0.51894319       0.67116973
O        0.12697000       0.17310000       2.04010000      -0.87055017      -2.32032459      -1.86775337
O        4.17124000       2.30371000       2.11653000       0.28826353       1.02692976      -0.77491986
O        5.67600000       3.28664000       4.04974000       0.22570384       0.18873251       0.76461847
O        1.29670000       0.60978000       4.28470000       0.20114432       0.77891625      -0.84730295
Zn       7.03607000       4.19336000       1.32631000       0.70550021       0.29091356      -0.04160876
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.62086193 magmom=10.0001634 free_energy=-91.62949855 stress="-0.05233696929002149 0.012582739105214137 -0.0002464477354580557 0.012582739105214137 -0.01149833180738921 0.027518481431831915 -0.0002464477354580557 0.027518481431831915 0.000433024924339228" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68071000       1.73736000       3.02927000       1.82260912      -1.32548112       0.96042591
Cr       4.28467000       4.04844000       3.11224000      -0.82058781       0.64651219      -0.05811371
Cr       1.41569000       0.80585000       0.61178000       0.10060737       1.01251634       1.70023222
Cr       2.88091000       1.55810000       3.37603000      -1.45735336       1.43895323      -1.33342363
O        2.63774000       0.11932000       1.98642000       0.81199595      -0.22981384       0.51084371
O        1.37139000       2.44583000       2.03341000       0.43473572      -1.82911943       0.14275620
O        4.35907000       0.86821000       4.26156000       0.71953456       0.32397548      -0.66446967
O        2.83988000       3.43548000       4.12515000       0.79483633      -1.01403719      -0.54950002
O        0.23469000       0.00087000       1.88156000      -1.38731069       0.39682783       0.48054975
O        4.28057000       2.30648000       2.05667000      -1.01454847       1.26944278       0.71303140
O        5.68302000       3.37721000       4.12468000      -0.46904858      -0.37289434      -0.84655544
O        1.30287000       0.81276000       4.26550000      -0.46401130      -0.81026835      -0.90261348
Zn       7.03764000       4.20040000       1.37367000       0.92854117       0.49338644      -0.15316325
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.01972057 magmom=9.9999651 free_energy=-91.02393299 stress="-0.09248804287008607 0.021744316224390135 -0.019218468657110493 0.021744316224390135 -0.07265245907899844 -0.0030058572054280225 -0.019218468657110493 -0.0030058572054280225 -0.03756905500215373" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69227000       1.66611000       3.20056000      -2.37136456       0.74497684      -3.86915474
Cr       4.28144000       4.03630000       3.11873000      -0.17575320       2.53935042      -1.49032721
Cr       1.44538000       0.84784000       0.57147000      -1.63687942       0.32452825       2.71528717
Cr       2.78428000       1.58282000       3.28077000       1.70088014       1.52430796      -1.10172955
O        2.73117000       0.18347000       1.83732000      -0.32578097      -0.65442207       1.68216524
O        1.43805000       2.22079000       2.06892000      -0.62903780       1.67747729      -1.13869092
O        4.26341000       0.82579000       4.25664000       1.02811416       0.07850121      -0.31785142
O        2.97726000       3.46488000       4.17741000      -1.01719440      -1.68473380      -0.55032670
O        0.19124000      -0.06370000       1.79016000       0.44978826       0.97367550       1.05119015
O        4.23948000       2.56947000       2.13598000      -0.14305889      -2.68554739      -0.30555811
O        5.61188000       3.32539000       4.05545000       1.12244470       0.27213626       1.18491285
O        1.24064000       0.82572000       4.09922000       1.25300997      -1.97370202       2.52300815
Zn       7.08818000       4.21718000       1.41690000       0.74483202      -1.13654847      -0.38292491
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.48880278 magmom=9.9999262 free_energy=-91.49432758 stress="-0.05971336562895876 -0.01089125330719593 -0.007345473855512648 -0.01089125330719593 -0.0653315992825652 -0.0027609621202631393 -0.007345473855512648 -0.0027609621202631393 -0.04929386773261297" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59264000       1.62912000       3.22837000       1.06536238       0.40754962      -0.95593193
Cr       4.27235000       4.14848000       3.02925000       0.57198771      -1.57996374       1.40200929
Cr       1.39449000       0.89492000       0.64636000       1.59115027      -3.31609368       0.05171318
Cr       2.76837000       1.69138000       3.10664000       0.14152625      -0.35899551       2.69543886
O        2.75126000       0.14770000       1.98894000       0.11014089      -0.97050112      -0.52142401
O        1.33914000       2.24489000       1.93300000      -0.10402882       2.12694539       1.04498882
O        4.35538000       0.76259000       4.20924000      -1.40243030       0.76566753      -1.37909611
O        2.93623000       3.28212000       4.21071000      -0.19203162       1.26795309      -0.45467046
O        0.23012000       0.11385000       1.90943000      -1.88824551      -0.60344058       0.41889848
O        4.22642000       2.43224000       2.21332000       0.35774834       0.20959519      -1.30221171
O        5.71300000       3.18759000       4.12052000      -0.16789209       0.44701392      -0.07467732
O        1.31616000       0.58337000       4.24367000       0.13616244       1.73814174      -0.37059739
Zn       7.18502000       4.17981000       1.44509000      -0.21944993      -0.13387186      -0.55443970
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.84409869 magmom=10.0003847 free_energy=-90.85199856 stress="-0.025382644361452416 -0.034440512858343666 0.012084923402722018 -0.034440512858343666 -0.05838146352634632 0.003156028027343938 0.012084923402722018 0.003156028027343938 -0.02063151556505349" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.53830000       1.64211000       3.21338000       1.19649708       0.69325318      -0.08456513
Cr       4.28257000       4.18638000       3.04152000      -0.08989917      -2.88449326       2.10011649
Cr       1.39875000       0.81057000       0.69548000       0.38494590       0.18707318      -0.25670239
Cr       2.76827000       1.78082000       3.07989000      -0.38043094      -1.63137903       1.52981654
O        2.75053000       0.01015000       2.04713000      -0.06942761       1.61296428      -1.05147135
O        1.24014000       2.43540000       1.92220000       1.01274396      -2.99458674       0.94758511
O        4.29151000       0.74065000       4.09134000      -0.21908794       0.17022527       0.41942687
O        2.87085000       3.32687000       4.18934000       0.46294339       0.42205831      -0.77723898
O        0.12026000       0.20783000       2.05645000       0.61166802      -1.48811715      -1.34500731
O        4.27312000       2.27150000       2.03192000      -0.82280004       1.90121702       0.41124030
O        5.74253000       3.12462000       4.13795000      -0.64292499       1.15788211      -0.09802243
O        1.38564000       0.57168000       4.32848000      -0.85791596       1.34822001      -0.87100037
Zn       7.26405000       4.15137000       1.43533000      -0.58631170       1.50568282      -0.92417734
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.13420254 magmom=10.0000406 free_energy=-91.13451552 stress="-0.06612057553748571 -0.0007266938456626867 -0.044364290751233514 -0.0007266938456626867 -0.053399613338060266 -0.007393340488319776 -0.044364290751233514 -0.007393340488319776 -0.038476957090547506" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.52244000       1.70843000       3.19169000       1.40995698      -2.66664681      -1.11957612
Cr       4.29850000       4.04954000       3.17004000      -0.81708947       3.39210234      -2.24614940
Cr       1.44490000       0.71910000       0.70866000      -1.31077745       2.87301727      -0.43112137
Cr       2.76869000       1.78238000       3.15381000       0.37496259      -2.48584482       0.68540707
O        2.68798000       0.10479000       1.90498000       1.70732594      -1.26738650       1.71737843
O        1.32943000       2.15036000       2.05941000      -0.84656406       2.90712432      -1.48643496
O        4.25202000       0.74796000       4.10072000       0.55042578       0.67452233      -0.16542126
O        2.85335000       3.50120000       4.10507000      -0.14677165      -2.26887499      -0.80352177
O        0.18596000       0.06583000       1.99243000      -0.33363895      -0.26033675       0.06572692
O        4.23543000       2.49773000       1.95782000      -0.42567177       0.05060688       1.84807465
O        5.59599000       3.26008000       4.09891000       1.38854077      -0.05449780       1.18544614
O        1.24246000       0.77812000       4.17626000       0.05126906      -0.09901309       0.52601512
Zn       7.29841000       4.17680000       1.38126000      -1.60196779      -0.79477237       0.22417656
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.96215464 magmom=10.0005961 free_energy=-90.96844025 stress="-0.059879595186014094 -0.007102797620600507 -0.012419754539960894 -0.007102797620600507 -0.031808245837811194 0.0011523649428101803 -0.012419754539960894 0.0011523649428101803 -0.05516597134956771" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.53217000       1.69479000       3.09704000       2.15163096       0.40468363      -1.53371301
Cr       4.27792000       4.02257000       3.19835000       0.17808421       3.61358326      -0.16755193
Cr       1.44009000       0.75374000       0.68096000       0.17500476       1.58360564       0.25158468
Cr       2.84811000       1.67156000       3.25626000      -2.39847462      -0.48487401      -0.45821189
O        2.81216000       0.09131000       1.96401000      -0.47352913       0.16973064       0.63784093
O        1.35931000       2.29230000       1.96454000       0.13116565      -0.02894380       0.23233712
O        4.32120000       0.84472000       4.21548000      -0.92094502       0.16073320      -0.15823433
O        2.73784000       3.40743000       4.07819000       0.79299194      -0.54090950       0.17966065
O        0.29091000      -0.08058000       1.90359000      -1.35311331       1.43723192       0.78850400
O        4.13071000       2.68368000       2.11272000      -0.01468846      -2.83746288      -1.11092846
O        5.61631000       3.40496000       4.20639000       0.03302302      -0.41999073      -1.99413689
O        1.09900000       0.91450000       4.06412000       2.23441984      -2.19359385       1.70593859
Zn       7.25142000       4.15901000       1.34681000      -0.53556985      -0.86379351       1.62691054
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.57510438 magmom=9.999972 free_energy=-91.5872071 stress="-0.03452831760357192 -0.004258681141279577 0.008428819316597534 -0.004258681141279577 -0.04631120260196472 -0.01035291963111886 0.008428819316597534 -0.01035291963111886 -0.014651058007748956" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59956000       1.72016000       2.95387000       1.37689216      -0.52388871       1.48903079
Cr       4.24284000       4.14976000       3.19526000      -0.70495090      -2.34896043      -1.11686570
Cr       1.42115000       0.87644000       0.64840000       0.37215733      -0.70363905       0.75040178
Cr       2.88142000       1.54791000       3.30468000      -1.21958818       2.04096177       0.63639471
O        2.81144000       0.07105000       2.13905000      -0.88708557      -0.29997112      -1.44950333
O        1.36594000       2.34550000       1.92767000       0.78504346      -1.07847581       0.86017833
O        4.35111000       0.92012000       4.35178000      -0.17016111       0.18895252      -1.50833360
O        2.77546000       3.34854000       4.19974000       1.21267792       0.75709118      -0.40516632
O        0.21979000       0.08411000       1.91947000      -1.05402619      -0.51011319      -0.03202092
O        4.10262000       2.39895000       2.11506000       0.20666472       0.94070265       0.03094224
O        5.66310000       3.33825000       4.00146000      -0.19501788      -0.03148345       1.19001809
O        1.24531000       0.73583000       4.18434000      -0.06912231       0.66726059       0.28769759
Zn       7.17336000       4.11578000       1.36988000       0.34651655       0.90156306      -0.73277367
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.1724147 magmom=10.0005342 free_energy=-91.17340808 stress="-0.07634157765885183 -0.00929579661608304 0.015077408486923292 -0.00929579661608304 -0.06709197546917545 -0.0010654630942920824 0.015077408486923292 -0.0010654630942920824 -0.02634470250784476" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65342000       1.74983000       2.91616000      -0.44980123      -0.58350167       2.31998174
Cr       4.21338000       4.15965000       3.15313000       0.09731658      -1.08471505      -1.72577445
Cr       1.41904000       0.92805000       0.63758000       0.17907504      -2.02345451       0.90610055
Cr       2.86913000       1.51794000       3.36095000      -0.60229557       1.14906885      -0.35172625
O        2.65792000       0.04841000       2.02832000       0.73175114       0.05055479      -0.23178847
O        1.48565000       2.19575000       2.06765000       0.31038426       1.89401849      -0.51857064
O        4.41093000       0.96903000       4.26678000       0.69863358      -0.41223418      -0.19994941
O        2.97984000       3.46932000       4.30529000      -1.36845030      -1.29807389      -0.23754096
O        0.04715000       0.17869000       1.91803000       0.49641242      -1.48794601      -0.63710042
O        4.17220000       2.29596000       2.10963000      -0.38570021       1.69802624       0.09888130
O        5.63757000       3.23581000       3.95723000       0.66886947       0.77361809       1.91719239
O        1.36104000       0.65467000       4.32828000      -0.23860090       1.22521704      -0.67849234
Zn       7.11219000       4.11475000       1.36232000      -0.13759427       0.09942181      -0.66121305
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.39727425 magmom=9.9991732 free_energy=-91.39915619 stress="-0.058817528783403406 0.0026039630124653984 0.015388658715846869 0.0026039630124653984 -0.015210238461619676 0.018099354573979813 0.015388658715846869 0.018099354573979813 -0.014952734641726213" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67670000       1.73851000       3.00693000       2.08519584      -0.15498917       0.62846709
Cr       4.20909000       4.07095000       3.06045000       0.26493539       1.74817413       0.49320453
Cr       1.43706000       0.87521000       0.67051000      -0.01319906      -0.16624863       0.34231121
Cr       2.84992000       1.56525000       3.39518000       0.33675307       0.86731663      -0.54110196
O        2.61178000       0.03082000       1.88537000       0.82364698       0.31302102       2.33367128
O        1.59963000       2.38005000       2.13468000      -1.56443974      -0.94320084      -0.83710776
O        4.53815000       0.89369000       4.16662000      -1.87466756      -0.39011531       0.54747905
O        2.97357000       3.42077000       4.29747000      -0.47114568      -0.67769300      -0.49586209
O        0.06141000       0.03341000       1.84919000       0.92908655       1.18711918       0.54359297
O        4.19817000       2.54818000       2.14230000       0.05379065      -1.33539584      -0.36813702
O        5.62810000       3.32321000       4.14065000       0.06172264       0.06638423      -1.71975150
O        1.37342000       0.75751000       4.31421000      -0.90647663      -0.51811960      -1.21229706
Zn       7.04129000       4.11549000       1.32284000       0.27479755       0.00374720       0.28553126
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.09153383 magmom=9.999754 free_energy=-91.0950953 stress="-0.06785340402465571 0.010399835944229503 -0.009631797256094378 0.010399835944229503 -0.05625275355409805 0.009926047948483459 -0.009631797256094378 0.009926047948483459 -0.04747539518584393" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76125000       1.72849000       3.15959000      -3.03245299       0.21705550      -1.87255803
Cr       4.22417000       4.05823000       3.02018000      -0.67990270       0.31456392       0.92181302
Cr       1.48884000       0.77524000       0.72152000       0.52236032       1.39923753      -1.01488760
Cr       2.84995000       1.68404000       3.36964000       0.80881658      -2.10438398      -1.19425474
O        2.72173000       0.12280000       2.14197000       0.55762262       0.00649740      -1.49618407
O        1.39321000       2.39678000       2.06152000       1.09466100      -0.48907119      -0.84611484
O        4.43166000       0.74562000       4.15080000      -0.26404120       1.33006755      -0.25728481
O        2.82095000       3.27860000       4.19737000       1.01808982       2.28616557       0.37418514
O        0.28713000       0.11076000       1.91589000      -2.69254925      -0.83834246       0.40787574
O        4.32150000       2.49244000       2.09580000      -1.05933213      -0.54983653       0.14275307
O        5.60541000       3.40700000       4.01793000       0.70467787      -0.13306321       1.87255934
O        1.22677000       0.82861000       4.07888000       2.07666782      -2.07449562       2.92434284
Zn       6.96390000       4.11984000       1.27937000       0.94538225       0.63560554       0.03775493
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.79430168 magmom=9.9994007 free_energy=-90.79693109 stress="-0.00469103605209716 -0.003187135271921701 0.008782573043023148 -0.003187135271921701 -0.04691598386479214 -0.01668198544593318 0.008782573043023148 -0.01668198544593318 -0.017438632306373998" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70998000       1.75727000       3.24136000      -0.24967376      -2.73760918      -1.65382422
Cr       4.21666000       4.07878000       3.04196000       0.93917978       1.32663029      -0.16213392
Cr       1.52189000       0.73940000       0.70955000      -1.76008186       1.95475590       1.08636924
Cr       2.90196000       1.77214000       3.26039000      -1.12057101      -2.37582800       0.21607523
O        2.83729000       0.18607000       2.17531000      -1.67249853      -1.18360917      -1.54879300
O        1.36074000       2.24960000       1.88920000       0.76176883       1.34344255       1.48498256
O        4.34140000       0.75919000       4.20003000       1.25823773       1.17975012      -0.04057752
O        2.82193000       3.42811000       4.25547000       0.87199765      -1.82804500      -1.10844016
O        0.14187000       0.11495000       1.98046000      -0.21530801      -0.99798814      -0.57588405
O        4.32886000       2.21307000       2.03935000      -0.47862413       2.24714740       1.19627364
O        5.69191000       3.32459000       4.08475000       0.20435018       0.08392626       0.09422528
O        1.30945000       0.64200000       4.22445000      -0.04881014       0.99016399      -0.19138147
Zn       6.93686000       4.15285000       1.24720000       1.51003329      -0.00273701       1.20310840
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.06806658 magmom=10.0007244 free_energy=-91.06822729 stress="-0.06900236535395088 -0.010406677212450309 0.01113448485541651 -0.010406677212450309 -0.05991384176612746 0.014168792550889283 0.01113448485541651 0.014168792550889283 -0.050337958102103404" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60588000       1.69160000       3.23439000       4.71090064      -1.01697874      -1.93610258
Cr       4.21286000       4.07647000       3.07024000       0.96400498       1.69878679       0.83827101
Cr       1.45495000       0.81121000       0.72270000      -0.65671499      -0.00906246       0.05080408
Cr       2.93562000       1.77658000       3.15469000      -3.53523579      -3.54919273       1.67412946
O        2.61562000       0.05477000       1.96868000       1.55872732      -0.26700826       1.38181901
O        1.48333000       2.30419000       1.98263000      -0.97009438       0.30273487       0.41730694
O        4.48535000       0.94757000       4.26976000      -2.64545883      -0.87527421       0.21071121
O        2.98318000       3.35907000       4.21406000      -0.31012066      -0.27779025      -0.22377316
O        0.04901000      -0.04272000       1.98484000       0.63515350       1.17511335      -0.02843925
O        4.29447000       2.37908000       2.10927000       0.59457341       0.97689095      -0.98469913
O        5.77948000       3.24230000       4.08667000      -0.33240553       1.06761803      -0.81290498
O        1.42075000       0.54873000       4.33877000      -0.72290606       1.15738321      -1.22125835
Zn       6.98116000       4.17675000       1.27799000       0.70957639      -0.38322055       0.63413574
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.16241957 magmom=10.0005337 free_energy=-91.16509992 stress="-0.03080016686010552 0.012654426857056785 -0.027198400952974388 0.012654426857056785 -0.031776804878464994 -0.017151993683616733 -0.027198400952974388 -0.017151993683616733 -0.015966619209077403" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65891000       1.58818000       3.13583000       0.03526911       1.61952815       0.26764055
Cr       4.24002000       4.07846000       3.13245000       0.82209179      -0.46564987       1.15499915
Cr       1.35615000       0.88765000       0.72865000       1.44611931      -1.10919744       0.21790366
Cr       2.88614000       1.66852000       3.13687000       0.05765889      -0.76464220       1.30784952
O        2.58424000      -0.00699000       1.95094000       1.67771395       1.33616296       0.10497801
O        1.45671000       2.36076000       2.14125000      -0.70549940      -0.27419959      -1.80344456
O        4.33336000       0.94873000       4.39991000       0.13659103       0.34894594      -2.39459182
O        3.01745000       3.25146000       4.24923000      -0.26113669       1.58308408      -0.54560314
O        0.13149000       0.03363000       1.97647000      -1.06280374       0.06829164      -0.29116140
O        4.36848000       2.64499000       2.01363000      -1.13662089      -3.05244477       0.56230612
O        5.75624000       3.30384000       3.94768000      -0.42284349       0.41106223       1.50500523
O        1.34417000       0.68535000       4.19041000      -0.72604905       0.54827562       0.61003027
Zn       7.06443000       4.17763000       1.33718000       0.13950916      -0.24921675      -0.69591161
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.38504749 magmom=10.0005633 free_energy=-91.39427473 stress="-0.05906535034367667 0.008320088457753136 -0.02530056914059796 0.008320088457753136 -0.05498571269003503 -0.01298654149603729 -0.02530056914059796 -0.01298654149603729 -0.04871554366523435" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67090000       1.60545000       3.04696000      -1.14314702       2.12327790       0.47532414
Cr       4.29341000       4.02544000       3.22242000      -1.28433826       1.74571572      -1.43522321
Cr       1.32186000       0.91461000       0.69958000       1.51484881      -0.35085933      -1.03406043
Cr       2.88960000       1.56082000       3.19950000      -1.54255075       2.58774441       0.67011497
O        2.79436000       0.17725000       1.98966000      -1.36475313      -1.43191775      -0.59868717
O        1.34995000       2.31117000       1.97529000       1.09396229       1.04772279       0.41079571
O        4.22139000       0.87096000       4.25609000       1.44461938      -0.26186087      -0.27330423
O        2.91913000       3.45386000       4.27801000       0.02061966      -0.86201655      -1.26479307
O        0.11884000       0.15051000       1.89396000      -0.25290422      -2.09334012       0.40524422
O        4.28251000       2.47194000       2.08507000      -1.05336529       0.20230464       0.59466657
O        5.64498000       3.36130000       4.07218000       1.16020187      -0.89566416       0.72781363
O        1.19348000       0.86666000       4.12084000       1.45505100      -1.57373178       1.41973797
Zn       7.15135000       4.16214000       1.35817000      -0.04824436      -0.23737489      -0.09762911
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.30141653 magmom=10.0002066 free_energy=-91.31112792 stress="-0.06785576171727896 -0.014226046326040612 0.01449730151373833 -0.014226046326040612 -0.06550043983765015 -0.0027938696470086455 0.01449730151373833 -0.0027938696470086455 -0.04089831242031316" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60360000       1.73576000       3.00537000       2.85964464      -2.46948770       0.71109067
Cr       4.30051000       4.02857000       3.24252000      -0.25542352       2.48196930      -1.63058181
Cr       1.36962000       0.90807000       0.61121000       0.60205297      -0.13315389       1.87676155
Cr       2.85124000       1.57531000       3.29729000      -2.45179967       0.29148464       0.03271430
O        2.74283000       0.17068000       1.95758000      -0.60462012      -1.19310961       0.39271986
O        1.35876000       2.34618000       1.89413000       0.00361112      -0.52086461       1.17390016
O        4.36765000       0.75079000       4.10973000      -0.76334876       0.88332617       0.29112804
O        2.80696000       3.58042000       4.14778000       0.16876411      -2.87291929      -0.30919039
O        0.17616000       0.05781000       1.91231000       0.32596839       0.42377376       0.17013704
O        4.08351000       2.38105000       2.20972000       0.67243588       1.88718725      -1.43874581
O        5.65505000       3.24278000       4.19498000      -0.42943593       0.53387592      -1.80466347
O        1.24133000       0.77563000       4.20070000       0.32100108      -0.04407347      -0.37596890
Zn       7.21435000       4.13739000       1.37858000      -0.44885018       0.73199153       0.91069877
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.15141656 magmom=9.9993129 free_energy=-91.15176431 stress="-0.06041852093788835 -0.008427474127826195 0.018602431500416013 -0.008427474127826195 -0.07517297405691865 -0.019760246385440206 0.018602431500416013 -0.019760246385440206 -0.032616744004107745" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60763000       1.77448000       2.99212000      -1.26405170      -2.49504416       0.50045465
Cr       4.30066000       4.13102000       3.16088000      -1.88057080      -1.46189548      -1.14209502
Cr       1.46591000       0.85603000       0.60541000      -0.97288440      -0.96155212       1.60429970
Cr       2.72076000       1.61608000       3.37352000       2.03169156      -0.09451040      -2.02491759
O        2.61048000      -0.05053000       1.97512000       2.26394861       0.62935599      -0.47863776
O        1.36349000       2.28895000       2.04505000       0.65512736       0.43566389      -1.25433822
O        4.39750000       0.78551000       4.03091000      -0.25235350       0.25395232      -0.08974700
O        2.75037000       3.32348000       4.03379000       0.87553267       2.08236667       1.16653930
O        0.28640000       0.10678000       1.98087000      -2.60581396       0.02538884      -1.23792706
O        4.06791000       2.56902000       2.11301000       0.84037856      -1.40426613       0.18025236
O        5.62138000       3.18657000       4.03356000       0.65921941       1.31086652       2.19932365
O        1.30897000       0.64052000       4.22643000      -0.27141783       1.30621611       0.69500716
Zn       7.24451000       4.14544000       1.44408000      -0.07880598       0.37345795      -0.11821415
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.92246559 magmom=9.9993385 free_energy=-90.93094488 stress="-0.054546728797205034 -0.01889512175310853 -0.0012767563846853508 -0.01889512175310853 -0.0374111122780403 -0.0009423477539237352 -0.0012767563846853508 -0.0009423477539237352 -0.00019413456416851992" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55953000       1.72207000       3.00223000       1.00344263       0.70993738       2.64202382
Cr       4.25243000       4.16333000       3.00850000      -0.32372287      -0.62511820       1.73847823
Cr       1.53052000       0.72318000       0.66245000      -1.18092904       1.27566648       0.00128294
Cr       2.68158000       1.64626000       3.34415000       2.54875828       0.30662281      -0.03426876
O        2.78245000      -0.08794000       1.91546000      -1.31804368       1.81530421       0.83433282
O        1.48232000       2.22767000       1.97351000      -0.81072928       0.60424285       0.12313438
O        4.29713000       0.85886000       4.05581000       0.55511006      -0.28407687       0.19151086
O        2.78952000       3.30616000       4.21466000       0.36819363      -0.00912602      -1.22261145
O        0.08571000       0.20343000       1.85238000       1.68389131      -0.11704893       0.61197363
O        4.24672000       2.55101000       2.06609000      -1.40583712      -0.62957778      -0.24209085
O        5.58795000       3.35080000       4.14308000       0.03261779      -1.40826381      -1.10117831
O        1.29474000       0.74004000       4.34884000      -0.26051469       0.10497801      -2.01148642
Zn       7.26174000       4.16972000       1.50313000      -0.89223703      -1.74354013      -1.53110087
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.05164402 magmom=10.0002314 free_energy=-91.05603952 stress="-0.06726641766635372 -0.0006763174833115129 -0.03209888004377501 -0.0006763174833115129 -0.05791380650884106 0.01233646625060028 -0.03209888004377501 0.01233646625060028 -0.028052508916000782" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.53234000       1.71707000       3.16425000       1.78802630       0.17068263      -0.08011811
Cr       4.21407000       4.13227000       2.95186000      -0.93965496       1.23742514       1.19632626
Cr       1.55134000       0.67244000       0.68651000      -0.97665021       3.94052277      -1.69613577
Cr       2.76501000       1.66347000       3.28107000       0.38376683       0.48833715      -0.16178470
O        2.73902000       0.20230000       1.99741000       1.36752884      -1.90518420       0.34616325
O        1.47586000       2.27956000       1.86853000      -0.52059583       0.34592007       1.29441003
O        4.34524000       0.85438000       4.19960000       0.16130435      -0.59344192      -0.33558040
O        2.90466000       3.33734000       4.26873000      -0.12115056      -0.47526001      -1.32874342
O        0.15688000       0.26607000       1.82343000      -1.55725525      -1.77180857       0.88006165
O        4.27684000       2.46766000       2.05903000      -1.66304711       0.00473712      -0.33929905
O        5.46528000       3.34236000       4.02522000       1.98481310      -0.92459311       1.28493503
O        1.19772000       0.86657000       4.16623000       0.47043603      -1.18748588       0.07889433
Zn       7.23218000       4.11099000       1.48991000      -0.37752153       0.67014882      -1.13912909
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.64624295 magmom=10.0002113 free_energy=-90.64872064 stress="-0.07606860971991036 0.001723176467661511 -0.022838303508466724 0.001723176467661511 -0.10402349914254848 0.012459298182763747 -0.022838303508466724 0.012459298182763747 -0.0522482630274566" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.54753000       1.72801000       3.31271000       1.21736586      -0.92949230      -4.27109389
Cr       4.16655000       4.11231000       2.97419000       1.14006739       1.07947858      -0.05769639
Cr       1.51319000       0.82811000       0.64842000       1.21963056      -1.51035675       3.14655223
Cr       2.90967000       1.72366000       3.19575000      -3.23565536      -2.47523266       1.13900183
O        2.78501000       0.16865000       2.09657000       0.14897485      -1.51589912      -1.34244182
O        1.35981000       2.31836000       2.04154000       0.10148333      -0.71136330      -0.00507370
O        4.44672000       0.73321000       4.33689000      -2.73519774       1.85111265      -2.58303646
O        2.98110000       3.32069000       4.13589000      -0.48752387       1.18709138       1.06431561
O        0.14451000       0.07057000       1.92584000      -0.75946311       0.61638327      -1.14873397
O        4.09316000       2.45909000       2.02968000       1.94883116       0.21345009      -0.10883150
O        5.57005000       3.28995000       4.03512000       0.60101862       1.29148586       1.55779501
O        1.21109000       0.77385000       3.97489000       1.14912260      -0.39031139       2.99414611
Zn       7.16588000       4.06441000       1.41106000      -0.30865430       1.29365368      -0.38490305
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.80302116 magmom=9.9999288 free_energy=-90.80350921 stress="-0.027307952414231115 -0.0007933156079667095 -0.004418374702325453 -0.0007933156079667095 -0.028016632359537674 0.010317863851830337 -0.004418374702325453 0.010317863851830337 -0.015992178675785607" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55572000       1.74245000       3.23786000       2.73172456      -0.97419607      -0.37485723
Cr       4.18159000       4.09035000       2.99596000       0.72673929       1.97637831       1.48455510
Cr       1.47800000       0.90410000       0.70591000      -0.59239907      -1.05637604       1.24221562
Cr       2.96316000       1.71058000       3.17655000      -3.48413381      -1.79724209       1.15290008
O        2.76304000      -0.04827000       1.96942000      -1.01821960       1.68004732       0.89776540
O        1.34903000       2.19880000       2.18651000       0.65838063       1.37575138      -1.33070899
O        4.28319000       0.79449000       4.24101000       0.98565433       0.80011910      -0.63083044
O        2.90925000       3.51185000       4.26372000       0.76413593      -2.10669828      -1.99652724
O        0.10108000       0.00239000       1.90824000       0.28937083       0.81091388       0.22604546
O        4.24333000       2.47882000       1.97506000       0.09660273      -0.38889658       1.25936217
O        5.74514000       3.32966000       4.19762000      -1.08870025      -0.81898719      -2.63479425
O        1.33922000       0.64912000       4.20161000      -0.57546894       1.10483353      -0.30615904
Zn       7.09816000       4.07360000       1.33309000       0.50631339      -0.60564727       1.01103338
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.59929697 magmom=10.0006676 free_energy=-91.59944412 stress="-0.04930672300695202 0.008545959679004199 -0.03683408698757116 0.008545959679004199 -0.06200327972605005 0.0033050446693922947 -0.03683408698757116 0.0033050446693922947 -0.03161216926552721" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.61457000       1.72786000       3.13949000       2.92187307      -3.39386989       0.40588419
Cr       4.22304000       4.07739000       3.08599000      -0.32455996       1.56678381       1.17248098
Cr       1.42204000       0.87340000       0.76775000       0.13613261       0.27683665      -2.01887894
Cr       2.91683000       1.65050000       3.22548000      -2.46758973       0.06627699       0.12431821
O        2.61909000       0.11215000       1.99288000       2.33795832      -1.08577915       0.52738887
O        1.45409000       2.31002000       2.07126000      -0.34760605       0.60116860      -0.20195266
O        4.34279000       0.94099000       4.20648000       0.91966040      -0.45855099      -0.03436250
O        2.89243000       3.43447000       4.17983000       0.38392821      -0.57297688      -0.72351162
O        0.16381000       0.11028000       1.96396000      -1.60884063      -0.77269309       0.09785459
O        4.43034000       2.48126000       2.02093000      -2.63860187       0.18701990      -0.25687157
O        5.68871000       3.24127000       3.97958000       0.26009867       2.41781106       1.93307619
O        1.30693000       0.72142000       4.29800000       0.07253899       0.17279274      -1.13175269
Zn       7.05939000       4.06124000       1.30799000       0.35500798       0.99518024       0.10632695
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.62976611 magmom=9.9999872 free_energy=-91.63090582 stress="-0.03915289589525884 0.019940744244568622 -0.01504452563910487 0.019940744244568622 -0.05337154268129489 -0.012104031046412833 -0.01504452563910487 -0.012104031046412833 -0.03698145878599504" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74492000       1.61452000       3.04276000      -1.83494879       2.89460672       0.47295490
Cr       4.24852000       4.09083000       3.20493000      -0.12645208      -0.15618435      -1.89092202
Cr       1.37639000       0.83178000       0.71331000       1.80650015      -0.89022384       0.61789540
Cr       2.82723000       1.63954000       3.27816000       1.47307409       0.54038697      -0.42631682
O        2.77188000       0.17161000       2.04967000      -1.14216569      -1.22395158      -0.53383318
O        1.51554000       2.37511000       1.93653000      -0.65252176      -1.29566707       1.06032914
O        4.53413000       0.91846000       4.31956000      -2.16563151       1.00344967      -1.94152603
O        2.87641000       3.33216000       4.13259000      -0.05550229       1.44058413       1.11100126
O        0.05860000       0.11385000       1.97195000       0.66969978      -1.18412758      -1.03030968
O        4.25572000       2.50631000       2.10891000       0.03971998      -0.30248123       0.83893588
O        5.63593000       3.42007000       4.03998000       1.10564672      -0.84445691       0.63442782
O        1.26736000       0.82186000       4.16928000       0.57390360      -0.92687982       1.02435538
Zn       7.03878000       4.10724000       1.28792000       0.30867779       0.94494490       0.06300795
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.18975417 magmom=9.99941 free_energy=-91.18993349 stress="-0.07686078686412949 -0.018272083152344548 0.0439569797335043 -0.018272083152344548 -0.050471585354692504 -0.011031096060542393 0.0439569797335043 -0.011031096060542393 -0.06663775959150484" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78208000       1.62544000       2.96792000      -2.53210321       0.87481706       1.78623158
Cr       4.28156000       4.09460000       3.23332000       0.48542485       0.11177025      -1.26079189
Cr       1.40164000       0.76767000       0.64261000      -0.96176295       3.33696191       1.25322964
Cr       2.81199000       1.65879000       3.30103000       0.07419562      -0.94848005       1.12510815
O        2.70268000       0.04059000       2.03841000      -0.38099003       0.55619721       0.24168923
O        1.48199000       2.18093000       1.98250000       0.49615256       2.11284748      -0.87005966
O        4.43142000       0.95839000       4.21891000       0.27116424      -0.90136239       0.81239956
O        2.81563000       3.46885000       4.34433000       0.79864580      -3.36899803      -2.38171873
O        0.12193000       0.00219000       1.83436000      -0.02014664       0.14236032       1.20160753
O        4.11000000       2.50951000       2.34816000       1.55747904       0.36789746      -1.90501239
O        5.72783000       3.45524000       4.13185000      -0.17081662      -0.82963699      -1.31085582
O        1.28808000       0.76480000       4.19788000      -0.17368243      -0.41495257       0.30022455
Zn       7.03274000       4.19948000       1.27285000       0.55643975      -1.03942166       1.00794826
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.0013744 magmom=9.9995805 free_energy=-91.00442949 stress="-0.07463433593250945 0.008779599719147269 -0.0006885642854089012 0.008779599719147269 -0.052798428501447774 -0.002698206298779616 -0.0006885642854089012 -0.002698206298779616 -0.025676600872791867" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66972000       1.70752000       2.98572000       2.18168975      -2.93631675       0.94881854
Cr       4.31930000       4.10520000       3.21280000      -1.63674488      -0.73784103      -0.45799629
Cr       1.39990000       0.81939000       0.61193000      -0.93609861      -0.79299148       1.87403318
Cr       2.80548000       1.63252000       3.37521000      -0.14974130      -0.94496892      -1.28025519
O        2.53844000       0.02545000       2.02512000       3.04846146       1.15889160      -0.72631712
O        1.43999000       2.32097000       1.95890000      -0.08889190      -0.26907255       0.05332870
O        4.34998000       0.86136000       4.15669000       0.21508911      -0.35235596      -0.26247785
O        2.89133000       3.20753000       4.24073000       0.50238339       2.04199782       0.36254002
O        0.22475000      -0.02222000       1.89784000      -2.11513380       0.65651938       0.50255202
O        4.32782000       2.44743000       2.27229000      -3.00825942       0.28940590      -2.10229893
O        5.82045000       3.22957000       3.93364000       0.21479410       1.23559439       2.62166279
O        1.25472000       0.66501000       4.35182000       1.25010998       1.16780137      -1.55710131
Zn       7.05755000       4.26346000       1.30389000       0.52234212      -0.51666377       0.02351144
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.89252293 magmom=10.0001602 free_energy=-90.89639583 stress="-0.026249111866955537 -0.0015345592227980162 0.006878452335983557 -0.0015345592227980162 -0.0013695633499534838 -0.017290508830523063 0.006878452335983557 -0.017290508830523063 0.018507804417464135" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.61676000       1.67544000       3.07048000      -0.62731734       0.89929506      -0.55115531
Cr       4.31469000       4.08010000       3.13419000       0.38535151      -1.05897711      -1.64880989
Cr       1.37533000       0.88293000       0.66991000       0.89447996      -1.27434486       1.58556408
Cr       2.77120000       1.52112000       3.39014000       1.73687705       2.09160166      -1.76367258
O        2.74322000       0.19353000       1.92173000      -1.46144703      -0.42646963       1.19961724
O        1.36905000       2.42388000       1.89342000      -0.18431847      -1.41465503       1.10897886
O        4.33725000       0.64463000       4.11758000      -0.70565023       1.51292735      -1.24376290
O        3.06198000       3.22783000       4.17243000      -1.04774943       0.51718468       0.73463519
O        0.09327000       0.10061000       2.08548000       1.45786829      -0.32897156      -1.47176756
O        4.25209000       2.43911000       1.86270000       0.62142135      -0.03435254       3.28218109
O        5.80872000       3.19508000       4.06215000      -0.48493816       0.53347138       0.03163458
O        1.33380000       0.68339000       4.29984000      -0.92008676      -0.11289648      -0.84185824
Zn       7.11295000       4.30466000       1.34422000       0.33550925      -0.90381292      -0.42158456
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.83871295 magmom=9.9996312 free_energy=-90.84580253 stress="-0.06772164098601233 -0.01885822530908822 -0.008703986083030479 -0.01885822530908822 -0.05365001116860636 -0.012548229264487345 -0.008703986083030479 -0.012548229264487345 -0.04832909704507904" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55984000       1.69151000       3.10660000       1.93064311      -0.82485682       1.11476985
Cr       4.33496000       3.99983000       3.00531000      -0.96312432       2.31795652       1.85168065
Cr       1.40174000       0.88700000       0.75089000       0.45535697      -0.47930752      -3.01186687
Cr       2.80701000       1.48620000       3.28621000      -0.44089621       3.52079910       1.23544200
O        2.72689000       0.22121000       1.97141000       0.56178366      -2.17920874      -0.65054747
O        1.27445000       2.27674000       1.99970000       1.14077659       2.30357787       0.35867584
O        4.29031000       0.63971000       4.07598000       0.52934829       0.57137084       0.92002544
O        3.07481000       3.49129000       4.29155000      -1.18493832      -2.07028913      -0.44674065
O        0.20731000       0.13595000       2.00748000      -1.30637884      -1.59311872      -0.79311654
O        4.22855000       2.47773000       2.05229000      -1.31982642      -0.76334222      -0.62982680
O        5.62079000       3.31582000       4.14874000       0.79386201      -0.45555979      -0.68617193
O        1.25417000       0.68503000       4.12635000      -0.15145169       0.53220962       0.39414340
Zn       7.17143000       4.29818000       1.37306000      -0.04515483      -0.88023103       0.34353308
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.47659156 magmom=10.0004008 free_energy=-91.48145001 stress="-0.10750845243515865 -0.01132210041296341 -0.015358011039827552 -0.01132210041296341 -0.04426346181146323 0.030605297208441205 -0.015358011039827552 0.030605297208441205 -0.03974419174098587" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58311000       1.70053000       3.16740000       0.89722521      -1.01919113      -0.73377380
Cr       4.27348000       4.04478000       3.01124000      -2.20164649       1.52243498       1.36082443
Cr       1.45439000       0.86523000       0.68134000       0.33699946      -0.11346263       0.37263475
Cr       2.83693000       1.61790000       3.23251000      -2.61320974      -0.56464491       1.83234561
O        2.71916000      -0.02315000       1.98159000       0.27960259       1.33282486      -0.02056886
O        1.34825000       2.40987000       2.13903000       0.25922630      -1.05674073      -1.21478773
O        4.33467000       0.76051000       4.22750000      -0.11998281       0.69689270      -0.90326543
O        2.92626000       3.44404000       4.25897000       0.40916245      -1.00940030      -1.48696637
O        0.20567000      -0.02765000       1.80322000       0.45444645       1.27725821       1.20101479
O        4.10645000       2.36207000       2.18195000       1.30835273       0.56958979      -1.93716881
O        5.56686000       3.25745000       4.06941000       0.70332551       0.06526503       0.85433707
O        1.16967000       0.76414000       4.06335000       1.43457952      -0.62988126       1.37635390
Zn       7.20963000       4.24032000       1.40540000      -1.14808118      -1.07094460      -0.70097954
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.505765 magmom=9.9999118 free_energy=-91.50730716 stress="-0.04896986452768491 -0.012354845185617629 -0.0010901306306216698 -0.012354845185617629 -0.03848413516932528 0.022697140020581683 -0.0010901306306216698 0.022697140020581683 -0.011335559053989662" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63265000       1.69432000       3.17644000      -0.60632526       0.12037741      -1.50190061
Cr       4.16018000       4.12123000       3.08286000       2.27691104      -1.30864000      -1.29845315
Cr       1.49339000       0.82154000       0.61103000      -0.02856360      -0.28256958       2.43469514
Cr       2.79173000       1.72536000       3.25707000       0.94891241      -2.86660874      -0.53277143
O        2.70547000       0.00370000       2.00548000       0.44118024       0.48584652       0.19215022
O        1.47216000       2.32565000       2.05566000      -1.13440915      -0.48341549      -0.71890287
O        4.39085000       0.91433000       4.33790000      -0.62781986       0.25414828      -1.90024436
O        2.80522000       3.32619000       4.10041000       0.23392027       1.66128335       0.92658841
O        0.26730000       0.05757000       1.84061000      -2.09925222       0.42008338       0.60377938
O        4.14832000       2.31918000       1.98175000       0.78671882       0.87254132       2.23831746
O        5.61093000       3.21987000       4.12031000      -0.01319417       0.71528845      -0.32986741
O        1.27094000       0.73955000       4.18167000       0.09670308       0.02883101      -0.02124649
Zn       7.19328000       4.14385000       1.40241000      -0.27478160       0.38283409      -0.09214431
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.10569354 magmom=10.0005756 free_energy=-91.10802995 stress="-0.025554384596847068 0.002826598036200729 -0.018205860534549128 0.002826598036200729 -0.08795168621898794 -0.028321598337480873 -0.018205860534549128 -0.028321598337480873 -0.0325739188504329" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63762000       1.71637000       3.11017000       2.08013217      -0.04677078       1.70256988
Cr       4.17106000       4.08793000       3.10310000       1.02960240       2.56472739       0.00554362
Cr       1.50170000       0.76666000       0.62946000      -1.10252166       1.65196700       1.78462055
Cr       2.81559000       1.71111000       3.24875000      -0.06141547      -1.41142497      -0.17621187
O        2.70569000       0.13506000       2.03333000       0.64058468      -1.19990701      -0.22250866
O        1.44069000       2.16074000       1.86539000       0.05174772       2.95671630       1.90169684
O        4.43224000       0.97944000       4.23485000      -0.48329447      -0.49983693      -0.26433548
O        2.67566000       3.49470000       4.17152000       0.81246958      -2.28787414      -1.58460050
O        0.12302000       0.21712000       1.99730000      -0.80470706      -2.14443119      -1.40776116
O        4.35975000       2.50972000       2.13650000      -2.64635745      -0.43363407      -1.39690016
O        5.56538000       3.33673000       4.05668000       1.24084058      -0.64868593       0.88351119
O        1.39321000       0.68848000       4.30609000      -0.79216474       0.63515891      -0.97788045
Zn       7.14910000       4.05705000       1.38745000       0.03508370       0.86399542      -0.24774379
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.70923991 magmom=9.9999887 free_energy=-91.71212259 stress="0.0020698319941431518 -0.000270902498741542 0.003405417741819043 -0.000270902498741542 -0.04558423810574181 -0.011496113131898723 0.003405417741819043 -0.011496113131898723 -0.019605907633526244" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72154000       1.74519000       3.07636000      -0.94058997      -0.61371369       0.64369218
Cr       4.23765000       4.14592000       3.15343000      -0.58123547      -0.17397313       0.10948255
Cr       1.44462000       0.80312000       0.71148000      -1.21575088      -0.16751071      -0.27100663
Cr       2.88021000       1.63937000       3.23639000       0.46145392       0.61142176       0.41734137
O        2.74948000       0.07568000       2.02187000      -1.05915859       0.23871231      -0.17769391
O        1.41771000       2.34935000       1.99963000       0.51247243      -2.31186198       0.16221227
O        4.39219000       0.89527000       4.12183000       0.04112281       0.29588669       0.37877643
O        2.69346000       3.35378000       4.10471000       1.56370227       0.76072106       0.04071805
O       -0.07049000       0.05942000       1.95033000       3.07996279       1.33415057       0.15881277
O        4.24962000       2.63027000       2.14686000      -0.37657036      -1.46980781      -0.46273882
O        5.62629000       3.41455000       4.09731000      -0.26119581      -0.41720608       0.04725555
O        1.36687000       0.75995000       4.22363000      -0.99059733       0.07278991      -0.12361302
Zn       7.08962000       4.01209000       1.35207000      -0.23361580       1.84039110      -0.92323879
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.53829846 magmom=10.0006752 free_energy=-90.54393389 stress="-0.09252338038485503 0.0033370535811029106 0.0247662425757948 0.0033370535811029106 -0.03223534644651831 0.03902582318220281 0.0247662425757948 0.03902582318220281 -0.0708102282090172" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73824000       1.77911000       3.08356000      -3.39790794      -0.60148634      -0.44533898
Cr       4.27265000       4.24287000       3.22148000      -0.49565454      -2.85299737      -1.81996792
Cr       1.31141000       0.85035000       0.76057000       3.22719845       0.16907653      -2.92171642
Cr       2.97536000       1.58867000       3.24343000      -0.83862632       0.59777123       0.39737512
O        2.61741000       0.01249000       1.94369000       1.71603380       0.29639345       0.34849107
O        1.49344000       2.24995000       2.15121000      -0.19900324       1.25884367      -1.97646046
O        4.39057000       0.76164000       4.15481000      -0.12382093       0.55769370      -0.80881851
O        3.01231000       3.28657000       4.12233000      -0.96128305       0.91911051       1.07069721
O        0.22683000       0.06375000       1.88040000      -3.85424186      -1.19340178       2.18964999
O        4.10690000       2.44534000       2.04072000       1.97420383       0.55488475       0.80643911
O        5.68979000       3.28918000       4.10389000       0.06617426       1.01135440      -0.12224687
O        1.15101000       0.87000000       4.14051000       2.08722138      -1.04118989       2.17264790
Zn       7.01440000       4.04766000       1.27906000       0.79970617       0.32394715       1.10924876
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.70437083 magmom=10.0001353 free_energy=-90.70689926 stress="-0.09353250109539983 0.013812871959740434 -0.015526907887083307 0.013812871959740434 -0.021869278726901267 0.03093636601391107 -0.015526907887083307 0.03093636601391107 -0.03576877264716607" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58260000       1.76402000       3.08330000       4.72414380      -1.84129850       0.31696156
Cr       4.29901000       4.20200000       3.20505000      -0.47969937       0.03543816      -1.69625884
Cr       1.31772000       0.86561000       0.67481000       2.22235113      -2.22875334       1.50864746
Cr       3.02212000       1.56424000       3.25148000      -4.62489647       1.03433693      -0.37349566
O        2.70642000       0.05560000       1.94669000      -0.35331917       1.27331041       1.16248978
O        1.51471000       2.30883000       1.93736000      -0.83241755      -0.25819735       1.15338565
O        4.37135000       0.73247000       4.20048000      -0.56204674       0.98409042      -0.46698525
O        3.14800000       3.39614000       4.36753000      -1.80419469      -1.16910648      -0.01520420
O        0.11813000       0.02274000       2.05878000      -0.69425140       0.99089502      -0.93855380
O        4.29996000       2.36683000       2.09773000      -1.19088554       0.86436077      -0.83688805
O        5.72079000       3.32487000       4.02417000       1.57738387      -0.38207450       1.26636048
O        1.20592000       0.77101000       4.31495000       0.63498383       0.72284240      -1.28531482
Zn       6.97785000       4.09955000       1.25379000       1.38284831      -0.02584394       0.20485569
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.72470841 magmom=9.9993389 free_energy=-90.7292488 stress="0.011304429134009244 0.002789885404624174 0.0021403638621862483 0.002789885404624174 -0.04558349210808807 -0.0435684237890984 0.0021403638621862483 -0.0435684237890984 -0.003289929438221397" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56930000       1.64532000       3.10468000       2.24214391       1.89420385       0.28292487
Cr       4.30961000       4.12239000       3.14271000       0.43616627      -0.43177843      -0.00131615
Cr       1.43850000       0.82634000       0.63731000      -0.88970974       0.36771870       1.92446336
Cr       2.91589000       1.61178000       3.24330000      -1.74166697       3.12247689       1.42034491
O        2.76156000       0.24475000       2.11038000      -0.70173736      -2.46105983      -2.46393228
O        1.35057000       2.29715000       1.91609000       0.50037891      -0.08881617       1.05772773
O        4.32063000       0.80935000       4.27498000       0.75839648       0.08496972      -0.12785993
O        3.03662000       3.34276000       4.48696000       0.38490385      -0.84910327      -1.73389568
O       -0.06688000       0.06247000       2.14610000       1.74530479      -0.97734157      -1.65841344
O        4.28784000       2.56854000       2.01102000      -0.94555444      -0.43338683       1.50218960
O        5.82680000       3.41202000       4.03760000      -0.71110359      -0.83177270      -0.23073566
O        1.42313000       0.66330000       4.25361000      -1.52661537       0.73828868      -0.22471377
Zn       7.00390000       4.14744000       1.25194000       0.44909326      -0.13439904       0.25321646
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.35620182 magmom=9.9997455 free_energy=-91.35823226 stress="-0.03778809491039104 -0.014225219351047468 0.0020497419057083775 -0.014225219351047468 -0.06349151602225152 -0.030985573897097277 0.0020497419057083775 -0.030985573897097277 -0.04746902155645286" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.61241000       1.61858000       3.12410000       0.27126000      -0.74200154      -0.02916304
Cr       4.31902000       4.01539000       3.11098000       0.29453262       2.77362219       0.60989142
Cr       1.50848000       0.80785000       0.68836000      -1.71859861       0.16794664       0.51739968
Cr       2.78740000       1.79645000       3.28103000      -0.64122079      -3.52722397      -0.85960322
O        2.66470000       0.12154000       1.98443000       1.68510358      -0.42697607       0.80288711
O        1.29846000       2.24547000       2.09412000       1.38532246       1.79056143      -1.55494589
O        4.42942000       0.89862000       4.35030000      -0.78767675       0.15801531      -1.34777614
O        2.98817000       3.26264000       4.29362000       0.35674687       2.24728355       0.75516470
O        0.11666000       0.05622000       1.99100000      -0.29837370      -0.59711741      -0.60540723
O        4.13934000       2.60342000       2.10090000       0.00634365      -2.15839782      -0.76569658
O        5.75940000       3.27407000       4.01274000      -0.03936338       0.82861504       0.86825390
O        1.35864000       0.69324000       4.11360000      -0.93943690      -0.13329221       1.00890237
Zn       7.05405000       4.18162000       1.26357000       0.42536095      -0.38103515       0.60009293
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.14578494 magmom=9.9999703 free_energy=-91.14786172 stress="-0.09130473454727871 -0.014228509674930341 0.002306406367454591 -0.014228509674930341 -0.04502855403917776 0.029301421160769944 0.002306406367454591 0.029301421160769944 -0.049674292426174944" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62339000       1.61612000       3.12165000      -0.41129230      -0.49593801      -1.34499381
Cr       4.31882000       4.00965000       3.08330000      -0.53910841       1.46807523      -0.28618138
Cr       1.49016000       0.80966000       0.74447000       0.61399005       1.97022350      -0.69105293
Cr       2.70870000       1.84805000       3.30500000       0.75725959      -2.64761284       0.94753605
O        2.72937000      -0.06792000       1.96246000      -0.38017239       1.41938082       0.95733106
O        1.46077000       2.40890000       2.02410000      -1.18191299      -1.04321766      -0.17456285
O        4.45384000       0.91803000       4.28464000      -1.53342912      -0.33089443      -0.23815947
O        2.91064000       3.52217000       4.23554000      -0.03228047      -1.84918567      -1.54951191
O        0.25955000      -0.01706000       1.79978000      -1.96002615      -0.07010833       1.94410710
O        4.11805000       2.27624000       2.10715000       0.72131240       1.25486750       0.38065252
O        5.65842000       3.18687000       4.07582000       0.56209544       0.63153005      -0.41368537
O        1.15523000       0.74365000       4.14563000       2.44529837      -0.29273646       0.31478531
Zn       7.12481000       4.19078000       1.29863000       0.93826598      -0.01438369       0.15373567
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.60041108 magmom=10.0009479 free_energy=-91.60306278 stress="-0.04263309140405103 -0.009856744758960848 -0.025534834305329043 -0.009856744758960848 -0.038838826782361204 0.009645081646668852 -0.025534834305329043 0.009645081646668852 -0.03049436745969025" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63088000       1.61534000       3.07031000       0.71991878      -1.32024012       1.30164563
Cr       4.28851000       4.01555000       3.03587000      -0.57827454       0.31499157       1.64453791
Cr       1.46047000       0.90242000       0.74279000      -0.04978750      -1.32598440      -1.42004547
Cr       2.71288000       1.76281000       3.33890000       1.42269878      -1.51185463       0.18288168
O        2.70542000       0.03504000       2.11071000       0.30586934       0.52658696      -1.22185954
O        1.47210000       2.35174000       1.92095000      -1.00128204       0.47012797       1.60419372
O        4.28606000       0.82510000       4.23056000       0.63314289       0.79831883      -0.24402939
O        2.77561000       3.54452000       4.08638000       0.56315999      -0.95539465      -0.34466085
O        0.18271000      -0.01127000       1.93707000       0.44224584       1.03135469      -0.34585972
O        4.21055000       2.19356000       2.15547000      -1.10442302       2.19808126      -1.03690896
O        5.58113000       3.23869000       4.04384000       0.31506947      -0.05446313       0.46787465
O        1.29260000       0.72477000       4.19636000      -0.40867639      -0.18065394      -0.21544827
Zn       7.22189000       4.19755000       1.34024000      -1.25966158       0.00912960      -0.37232140
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.14621461 magmom=9.9996934 free_energy=-91.14626093 stress="-0.039856031451835305 -0.004633747193423034 0.002675646969470496 -0.004633747193423034 -0.07851894437654748 -0.042382362804728804 0.002675646969470496 -0.042382362804728804 -0.03903703636542292" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66334000       1.60974000       3.09267000      -0.62314292       2.02889226       1.04575899
Cr       4.22578000       4.00749000       3.04668000       0.53774780       2.17925040       1.44009672
Cr       1.41323000       0.96607000       0.63094000       0.18842550      -2.04435574       2.04794357
Cr       2.81821000       1.58508000       3.36495000      -0.13331012       1.27318278      -0.80767948
O        2.66357000       0.25154000       2.03204000       0.56279703      -2.08383920      -0.74432976
O        1.32135000       2.27849000       2.05148000       1.31382181       1.84409938      -0.89454915
O        4.23573000       0.80538000       4.18977000       0.26120871       0.36035674      -0.20441347
O        2.70051000       3.34620000       3.97631000       0.52956865       0.88207464       0.90339862
O        0.18238000       0.17852000       2.03243000      -0.37796341      -2.82007148      -2.74730238
O        4.18505000       2.51646000       2.11511000      -0.13289222      -2.18372799      -0.72099734
O        5.54212000       3.23029000       4.05767000       0.00971634       0.66235899       1.28720435
O        1.36707000       0.65653000       4.26894000      -1.00569552       0.25155427      -0.45422800
Zn       7.27523000       4.21072000       1.37170000      -1.13028163      -0.34977504      -0.15090268
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.45531348 magmom=9.9993563 free_energy=-90.46140929 stress="-0.07030970744895294 -0.011089141046839574 -0.004837160322643001 -0.011089141046839574 -0.02493477888851741 0.008909456238896081 -0.004837160322643001 0.008909456238896081 -0.005905159448198584" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66514000       1.72107000       3.17076000       0.41718366       0.08882355      -2.56857860
Cr       4.18435000       4.08794000       3.12738000       0.43110087      -0.75733369      -1.35787053
Cr       1.37667000       0.91782000       0.55759000       0.77903438      -2.43510143       3.86945456
Cr       2.91554000       1.45672000       3.31953000      -2.74926022       2.91923875      -2.46103382
O        2.70468000       0.12791000       1.79591000      -0.24858974      -0.08666639       2.17655578
O        1.28728000       2.45140000       2.07179000       1.09581182      -1.91342724      -0.35664965
O        4.30801000       0.76555000       4.21998000       0.05145171       0.45838205      -1.10337705
O        2.76402000       3.31737000       4.10621000       0.59227820       0.75376569      -0.00075616
O        0.19937000       0.14242000       1.77874000      -0.30774421       0.01509967       2.29303699
O        4.20031000       2.54477000       2.01369000       0.03380256      -1.37378276       1.98236284
O        5.52623000       3.21293000       4.20020000      -0.45588141       1.22449738      -1.15127005
O        1.22907000       0.67470000       4.28677000       1.33234459       1.19182339      -1.65470724
Zn       7.25324000       4.20511000       1.40116000      -0.97153220      -0.08531895       0.33283294
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.10040962 magmom=9.9992926 free_energy=-91.10151195 stress="-0.12488440483552463 0.009234354981795027 -0.012298199477009872 0.009234354981795027 -0.06121972537024303 0.0159213824611065 -0.012298199477009872 0.0159213824611065 -0.07515915113021228" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66076000       1.85446000       3.14708000       1.53565237      -2.91691294       0.36835381
Cr       4.18086000       4.15469000       3.15321000      -0.36082277       0.27953704      -2.53839256
Cr       1.39870000       0.78214000       0.62646000       0.15783028       1.58451722       0.74218525
Cr       2.89169000       1.47577000       3.13016000      -1.37989437       0.88844429       1.73211682
O        2.69525000      -0.03077000       1.94866000      -0.10729997       0.52685643       0.05334242
O        1.41674000       2.27605000       2.00582000       0.26137596       0.67257732      -0.35742425
O        4.33496000       0.71571000       4.16123000       0.83479485       0.77435064      -0.36041880
O        2.94586000       3.45929000       4.26463000      -1.10591958      -2.21256049      -0.82193521
O        0.20946000       0.10127000       1.88204000      -1.74091546      -0.40500192       0.50325578
O        4.24056000       2.32007000       2.21944000      -0.79134050       2.20739520      -2.32232080
O        5.46493000       3.33424000       4.11256000       2.10803607      -0.20991100       1.93884445
O        1.26644000       0.86549000       4.08072000       0.14626852      -0.69664555       1.51313995
Zn       7.17403000       4.18660000       1.44590000       0.44223460      -0.49264624      -0.45074686
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.51881437 magmom=10.000061 free_energy=-91.51976182 stress="-0.060755454090570635 0.00794543710395902 -0.006832535700423572 0.00794543710395902 -0.029389094397400912 -0.009266831064222205 -0.006832535700423572 -0.009266831064222205 -0.039671909560297085" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70439000       1.84867000       3.12796000      -0.97064766      -0.93354429       1.19035582
Cr       4.18219000       4.17582000       3.12107000      -0.75529722      -2.38608230       1.40536233
Cr       1.41862000       0.72731000       0.70692000      -0.59183789       0.47709864      -1.22633911
Cr       2.82369000       1.53913000       3.05957000       2.08805473       1.46686230       3.24276482
O        2.68760000      -0.05403000       2.05441000       0.00774389       0.24745882      -1.23975762
O        1.49599000       2.22773000       1.89977000      -1.53958706       1.22452525       0.36226508
O        4.47022000       0.78806000       4.08550000      -0.14539116       0.83421958      -0.19958153
O        2.94695000       3.33062000       4.23968000       0.13812828      -0.24454788      -1.19566067
O        0.06459000       0.06189000       2.04848000       0.82091121       0.87194997      -1.21374417
O        4.18509000       2.46438000       2.11714000       0.91087302       0.81884290      -0.21853842
O        5.65186000       3.44141000       4.16937000      -0.11055457      -0.95362516      -0.97341753
O        1.30296000       0.86703000       4.12591000      -0.15848341      -0.82346430       0.96091587
Zn       7.11996000       4.14664000       1.46286000       0.30608784      -0.59969354      -0.89462487
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.32786159 magmom=10.0003255 free_energy=-91.32817795 stress="-0.02542395311551909 -0.011941749287570183 0.018999250684859328 -0.011941749287570183 -0.0652059842614825 -0.03339168038370617 0.018999250684859328 -0.03339168038370617 -0.0158382847936761" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72105000       1.80934000       3.16941000       0.20310101      -0.85468469      -0.99407443
Cr       4.19158000       4.09035000       3.15649000       0.93167248       1.40433252      -0.26314445
Cr       1.39228000       0.71076000       0.68948000       0.14994747       1.20417215      -1.24025459
Cr       2.83135000       1.65499000       3.15892000       0.49725413      -1.57771394      -0.77224507
O        2.67276000       0.05484000       1.90419000       0.52157381      -0.00348113       1.66913872
O        1.35847000       2.31275000       1.87781000       0.73380592      -1.11842593       1.23035238
O        4.55336000       0.91643000       4.11558000      -2.62359621      -0.33663538      -0.36424971
O        2.87208000       3.20350000       4.14670000       0.29371249       1.89799949       0.58486309
O        0.12252000       0.19648000       1.96428000      -1.05614744      -1.40874689       0.66260706
O        4.24961000       2.71007000       1.99275000      -0.21813911      -2.58966428       0.95891496
O        5.79970000       3.33493000       4.07557000      -0.73748588       1.26590350       0.44497291
O        1.26712000       0.69767000       4.29314000       0.67430032       0.71784389      -1.21253260
Zn       7.09199000       4.09361000       1.42720000       0.63000101       1.39910069      -0.70434826
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.5013951 magmom=10.0000264 free_energy=-91.50820807 stress="-0.023841755830219642 0.006997280252661643 -0.0066950903481814185 0.006997280252661643 -0.06354741477825465 -0.021736735749277515 -0.0066950903481814185 -0.021736735749277515 -0.008542159386376686" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72223000       1.72754000       3.18026000      -0.91601083      -1.26146610      -0.71314875
Cr       4.25870000       4.04990000       3.17276000       0.27784446       2.77974456      -2.01293341
Cr       1.37568000       0.75993000       0.58303000      -0.76139082       2.11588651       3.06200348
Cr       2.87375000       1.74106000       3.23870000      -1.32353936      -1.75797418      -0.84159259
O        2.68164000       0.19314000       1.98232000       0.39968426      -1.31204895      -0.15759279
O        1.38502000       2.21597000       2.03569000       0.50274072       1.64895333      -1.11475930
O        4.26596000       0.91974000       4.17091000       2.12418615      -0.45219036       0.43667040
O        2.77230000       3.40075000       4.24581000       0.90611285      -1.59681074      -1.40811027
O        0.10791000       0.12675000       1.90367000      -0.50180128      -0.93158731       0.52351194
O        4.32292000       2.50800000       2.10608000      -0.87957891      -0.56062862       0.33556916
O        5.75801000       3.35810000       4.03099000       0.18365759      -0.47987793       1.24631352
O        1.28350000       0.64764000       4.21733000      -0.12526318       1.23870145       0.37594617
Zn       7.09506000       4.09712000       1.34786000       0.11335835       0.56929835       0.26812244
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.0687411 magmom=10.000105 free_energy=-91.07406732 stress="-0.06811514097959306 0.028871784839116288 -0.039566549122622176 0.028871784839116288 -0.023601012440887567 0.04762038687838529 -0.039566549122622176 0.04762038687838529 -0.054544673405834784" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68151000       1.57291000       3.13560000       1.05412662       0.92183650      -0.61619897
Cr       4.33037000       4.08401000       3.10846000      -0.09427246       0.48095826      -0.12446790
Cr       1.31972000       0.92267000       0.59369000       1.96622410      -2.41593066       3.39429142
Cr       2.88534000       1.76104000       3.28493000      -1.95972768      -1.99934242       0.35125472
O        2.72598000       0.11045000       2.09711000      -0.27572620       0.00944097      -0.93583760
O        1.49845000       2.34855000       2.02693000      -1.01201580      -0.67706343      -0.35991750
O        4.24426000       0.80820000       4.35911000      -0.42244930       1.50485191      -1.23731125
O        2.82491000       3.46818000       4.21396000       0.72491504       0.04341461      -0.43678044
O        0.12099000      -0.07502000       1.96576000       0.65512817       1.18049458      -0.41372707
O        4.30089000       2.22920000       2.20686000      -0.92643511       2.82045672      -1.50584213
O        5.61890000       3.37917000       4.15479000       0.14842131      -1.19089013      -1.69625806
O        1.28970000       0.77784000       4.11020000       0.41106391      -0.99499909       1.86418094
Zn       7.09428000       4.12682000       1.28113000      -0.26925258       0.31677218       1.71661386
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.53052024 magmom=10.0001813 free_energy=-91.53830419 stress="-0.044923304612984154 -0.006065934569153338 0.00013672565630786667 -0.006065934569153338 -0.047145196796270716 0.0008214421324802794 0.00013672565630786667 0.0008214421324802794 -0.03734461290548873" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64290000       1.49251000       3.08768000      -0.39697936       1.64527035       0.03533331
Cr       4.36361000       4.07631000       3.03960000      -0.40793846      -1.08674401       1.50387419
Cr       1.36328000       0.97719000       0.76218000       2.06862194      -1.84095527      -2.16254210
Cr       2.83721000       1.70815000       3.33509000      -0.35060178       0.33177883      -0.42372639
O        2.73270000       0.06253000       2.03366000       0.27070961       1.18164994      -0.37312929
O        1.40944000       2.34331000       1.99612000       0.07590907       0.56254679       1.47300223
O        4.24178000       0.91089000       4.35611000       0.67588798      -0.37145796      -0.90518771
O        2.98879000       3.49537000       4.12679000      -1.09129445      -0.10829958       0.07056540
O        0.26045000       0.03692000       1.93251000      -2.22697921      -1.30948452      -0.67411319
O        4.23865000       2.40389000       2.07667000      -0.34677223      -0.06616606       0.52259077
O        5.55077000       3.11284000       4.00528000       0.98208054       1.50429699       1.46754310
O        1.30892000       0.77120000       4.24475000      -0.09095188      -0.42063752      -0.32576971
Zn       7.07590000       4.17347000       1.28892000       0.83830822      -0.02179798      -0.20844061
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.32918564 magmom=9.9998615 free_energy=-91.32918626 stress="-0.04540238043398617 -0.014374117934950711 -0.0014631712319141588 -0.014374117934950711 -0.053777496320585434 -0.021115868650678042 -0.0014631712319141588 -0.021115868650678042 -0.02302555180937515" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56274000       1.51646000       3.06116000       0.82033639      -0.33032389      -0.16806804
Cr       4.36323000       3.99974000       3.04489000      -0.50080497       2.26197758       1.38009534
Cr       1.52905000       0.92390000       0.80492000      -2.00357141       0.21578710      -2.18461803
Cr       2.78225000       1.67084000       3.34521000      -0.57975267       1.39384477       0.14894253
O        2.74522000       0.20087000       1.96327000       0.38260136      -1.41029510       2.31681613
O        1.31259000       2.33648000       2.14429000       0.56876425       0.49352022      -0.65759648
O        4.32345000       0.93073000       4.22535000       0.18049176      -0.71406570      -0.02811104
O        2.96147000       3.54668000       4.15085000      -0.26174643      -0.94731165      -0.40908984
O        0.07107000       0.06614000       1.78634000       1.18853237       0.36736666       1.37382133
O        4.18335000       2.58538000       2.02972000       0.12644714      -2.42594249      -0.01549576
O        5.67384000       3.07436000       4.01652000      -0.22919355       1.71493442       0.54475812
O        1.30576000       0.69001000       4.31108000       0.45139316       0.59203033      -1.99777068
Zn       7.08969000       4.21548000       1.29912000      -0.14349743      -1.21152223      -0.30368359
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.27340923 magmom=10.0002358 free_energy=-91.27348732 stress="-0.04265282840407304 0.00043717791840593563 0.00015878262527197151 0.00043717791840593563 -0.041637031194906825 -0.006504815339769562 0.00015878262527197151 -0.006504815339769562 -0.040051862726569125" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.49788000       1.57203000       3.01027000       3.19199202      -0.32358062       1.08033793
Cr       4.31883000       4.01801000       3.13300000      -0.90008603       1.37789996      -0.09895585
Cr       1.61670000       0.86362000       0.68130000      -1.55968470       0.42010859       2.39749900
Cr       2.73011000       1.71495000       3.33115000       0.58518232      -0.29985049       0.11730368
O        2.73744000       0.15657000       2.17836000       0.36755384      -0.92086493      -1.67415603
O        1.35010000       2.38936000       2.13578000       0.00594210       0.07926391      -1.13536798
O        4.47520000       0.73110000       4.24460000      -1.21045804       1.83166870      -0.90437938
O        2.87410000       3.42990000       4.23582000       1.21352869      -0.69346568      -0.94893675
O        0.13933000       0.14041000       1.88958000       0.32731206      -1.00250976      -0.34273039
O        4.16073000       2.37837000       2.09062000      -0.65452840       0.92598640       0.02974536
O        5.72644000       3.40931000       4.10298000      -0.59837014      -1.50463552      -0.79052490
O        1.31057000       0.69225000       4.08993000      -0.89875609       0.25793761       1.31483769
Zn       7.10010000       4.19492000       1.29573000       0.13037238      -0.14795818       0.95532763
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.81589349 magmom=9.9994615 free_energy=-90.81775521 stress="-0.07727357543650909 -0.004739404158955008 0.00979173418606409 -0.004739404158955008 -0.0315281566240665 0.0008584376479749467 0.00979173418606409 0.0008584376479749467 -0.041288292327577074" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56264000       1.66780000       2.99503000       2.16848112       0.13075467       0.85746218
Cr       4.24249000       4.07319000       3.18740000       0.57795781      -0.15517431      -1.79719383
Cr       1.56804000       0.80000000       0.62778000      -1.38681028       0.80983750       2.30563724
Cr       2.74581000       1.76740000       3.29784000      -0.62264584      -3.38193884      -0.03499583
O        2.76506000      -0.00067000       2.14036000      -0.22876375       1.37421084      -0.87601543
O        1.45898000       2.36320000       1.91626000      -0.22935517      -0.55017766       0.72090020
O        4.47910000       0.74303000       4.25523000      -0.98088846       0.74956855      -0.41260381
O        2.91881000       3.27093000       4.39629000       0.53212035       0.82199034      -0.58050210
O        0.34285000       0.12682000       1.98783000      -2.41969199      -1.25262128      -1.27720778
O        4.07110000       2.31492000       2.13759000       0.49203558       2.13931505      -0.68268961
O        5.65504000       3.45483000       4.07794000       0.63894975      -1.36221106       0.58955516
O        1.20827000       0.76330000       4.08515000       0.63786993       0.10834782       1.20938653
Zn       7.10485000       4.15495000       1.32656000       0.82074097       0.56809838      -0.02173291
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.18155679 magmom=10.000594 free_energy=-91.18569991 stress="-0.031009691843582297 -0.0034652634783971506 -0.01241675224924116 -0.0034652634783971506 -0.048942077491335716 -0.03318404431182672 -0.01241675224924116 -0.03318404431182672 -0.012818881722131794" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72069000       1.76537000       3.05815000      -1.46521510      -1.79035579      -0.43147553
Cr       4.16889000       4.10170000       3.15494000       1.45400329       1.06661794      -0.15989592
Cr       1.45045000       0.75166000       0.67561000      -0.92204778       0.22945532      -0.88377686
Cr       2.78762000       1.70407000       3.25438000       1.35894830      -1.38076946       0.27413242
O        2.70347000       0.09125000       1.94763000       0.30628795      -0.06920269       1.54269011
O        1.50589000       2.22553000       1.85459000      -1.59855031       1.28350552       1.64924554
O        4.38632000       0.93685000       4.10940000       0.48170124      -1.26170570      -0.15847265
O        2.98244000       3.22379000       4.46747000      -0.47518331       0.73523066      -1.88353688
O        0.13090000      -0.02582000       1.87636000      -0.00955534       1.52173786       0.89656803
O        4.13820000       2.58420000       2.09778000       0.66527043      -1.41379451       0.42760583
O        5.64811000       3.15708000       4.07206000       0.17263413       2.21769237       0.56047665
O        1.20850000       0.86938000       4.30426000       0.67570371      -0.92528813      -1.53226961
Zn       7.14577000       4.13716000       1.36405000      -0.64399722      -0.21312337      -0.30129113
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.84738958 magmom=9.9998888 free_energy=-91.84805582 stress="-0.05253782358774512 -0.005628425120507164 0.009624626873097362 -0.005628425120507164 -0.049016393586361846 -0.013576431448075217 0.009624626873097362 -0.013576431448075217 -0.04093603798640575" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.78859000       1.76111000       3.11340000      -3.44098434       0.39626732       1.46724882
Cr       4.15805000       4.13557000       3.13632000       1.40835335       0.36366215       0.04594610
Cr       1.33034000       0.74158000       0.65584000       0.54123253       1.36731273      -0.07674832
Cr       2.86834000       1.61011000       3.22683000       0.19246004       0.76533883      -0.03996208
O        2.63261000       0.15082000       2.01524000       0.76534274      -1.35516795      -0.35542310
O        1.34312000       2.28502000       2.02076000       1.78876682       0.67390438      -1.20652441
O        4.41262000       0.86499000       4.00469000       0.66845617      -0.82622293       0.87437067
O        2.95218000       3.30617000       4.23776000      -0.49069459       0.03064636      -0.31529286
O        0.06543000       0.10470000       1.93320000       0.02860361      -0.30795610       0.32556790
O        4.35429000       2.63478000       2.12555000      -1.02834657      -1.55306577      -0.60945104
O        5.61021000       3.30307000       4.11046000       0.57669422       0.08284227       0.21123449
O        1.29594000       0.77858000       4.25331000      -0.07174110      -0.09384349      -0.19274735
Zn       7.14088000       4.10681000       1.37955000      -0.93814288       0.45628219      -0.12821881
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.26900671 magmom=9.9997933 free_energy=-91.27212927 stress="-0.054423574097880144 0.018770682182956494 -0.01039120212082925 0.018770682182956494 -0.050249388609727996 0.022486438774778062 -0.01039120212082925 0.022486438774778062 -0.03740916298608369" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72886000       1.76251000       3.19477000       1.60976615       0.13646568       0.03339407
Cr       4.23589000       4.15481000       3.12725000      -0.07414028      -1.35584130      -0.17444038
Cr       1.27682000       0.77508000       0.61272000       2.75685916      -0.14109707       2.16958863
Cr       2.94170000       1.57885000       3.20032000      -1.21442731       0.50747155      -0.27285405
O        2.66926000       0.05082000       2.00218000      -0.12682825       0.32241676      -0.74518384
O        1.43394000       2.37367000       2.00579000       0.51309106      -1.54385265       0.01152465
O        4.44846000       0.65599000       4.12113000      -2.05967250       2.72908665      -0.92644779
O        2.76693000       3.42866000       4.07657000       1.00460855      -0.88631881      -0.02013007
O        0.14227000       0.21546000       2.00345000      -0.93096993      -1.70500011      -0.77787720
O        4.38361000       2.41428000       2.14020000      -1.90125777       1.08803377      -0.14129790
O        5.59250000       3.52914000       4.17179000       0.17173897      -1.52078720      -0.44739381
O        1.34477000       0.69946000       4.16357000      -0.22495967       1.12576474       1.21311114
Zn       7.08248000       4.10346000       1.38141000       0.47619182       1.24365800       0.07800658
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.23751256 magmom=9.9999949 free_energy=-91.24844228 stress="-0.04916147206084609 0.017452494236270908 -0.016485348286265546 0.017452494236270908 -0.04369569412081638 0.01419002170849802 -0.016485348286265546 0.01419002170849802 -0.030671069438938103" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68496000       1.79815000       3.26873000       1.19228904      -3.32995641      -2.58522197
Cr       4.31219000       4.09498000       3.10506000      -2.82714406       0.98081230      -0.43071586
Cr       1.36144000       0.79730000       0.65181000      -0.19536270      -0.09871625      -0.28315706
Cr       2.94548000       1.59797000       3.17099000      -3.08776954       0.27882225       0.79115113
O        2.67773000       0.02441000       1.86540000      -0.17452826       0.04975375       1.08924609
O        1.59228000       2.17989000       1.97261000      -2.09998305       2.04430364      -0.08593419
O        4.22979000       0.85180000       4.21291000       1.99478545       0.03565107       0.44706190
O        2.74320000       3.44206000       4.02554000       1.21341606      -0.65930119      -0.22035788
O        0.11868000       0.08853000       1.92009000      -0.21169450      -0.19244325       0.47261088
O        4.20897000       2.37717000       2.13529000       1.63109864       1.06813733      -0.51407331
O        5.64611000       3.34291000       4.11450000       0.64162666       1.36100492       1.15107382
O        1.30264000       0.80053000       4.19502000       0.00863931      -0.65942861      -0.06938688
Zn       7.05061000       4.15350000       1.39202000       1.91462694      -0.87863954       0.23770333
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.35817851 magmom=10.0005953 free_energy=-91.35822113 stress="-0.047742946986584815 -0.006523102193802778 -0.012020311787088588 -0.006523102193802778 -0.057108698499365854 0.0007744469079697608 -0.012020311787088588 0.0007744469079697608 -0.021870183065400027" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65252000       1.67686000       3.20407000      -0.96927311       0.61286524      -1.07648904
Cr       4.26877000       4.04999000       3.04657000       0.60120919       1.64984487       1.33955096
Cr       1.45601000       0.81666000       0.67044000      -1.43962594      -0.17257637      -0.50602868
Cr       2.80680000       1.66039000       3.18480000       0.22138478      -0.15506235       0.19304412
O        2.64728000       0.03462000       1.92004000       1.47833832       0.19705329       1.17104470
O        1.35304000       2.24303000       1.94494000       0.31389463       0.71531065       1.36911289
O        4.33994000       1.11165000       4.43824000      -0.11850896      -0.94382233      -2.44463948
O        2.96422000       3.39434000       4.04962000      -0.90984895      -0.00352454       0.71656662
O        0.16433000      -0.05992000       1.88204000      -0.07465411       1.27093958       0.73820464
O        4.27108000       2.57057000       2.03884000      -0.23635966      -2.74150979       0.32668524
O        5.76638000       3.24239000       4.14297000      -0.54692909       1.01602582      -1.34045829
O        1.18797000       0.78074000       4.19521000       1.71308174      -0.64856929      -0.03541914
Zn       7.10323000       4.16926000       1.42243000      -0.03270885      -0.79697476      -0.45117452
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.97249068 magmom=10.0000397 free_energy=-90.97267168 stress="-0.039511178123664704 -0.0088336623916863 -0.0004284379893505434 -0.0088336623916863 -0.05295817754326827 0.00690174295170941 -0.0004284379893505434 0.00690174295170941 -0.02375145138555251" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56716000       1.55995000       3.06012000       0.86094108       1.37870967       0.85712399
Cr       4.27302000       4.02491000       3.02096000       1.51485541       0.59758080       2.31752223
Cr       1.47117000       0.83544000       0.64894000       0.54194215       0.67423610       1.72559731
Cr       2.68042000       1.74259000       3.22536000       1.24840573      -0.41022700       1.05555768
O        2.78072000       0.14649000       2.13581000      -0.14028459      -0.29754577      -1.26336213
O        1.19922000       2.38847000       2.10263000       2.12060226      -0.71675964      -0.59095354
O        4.49426000       1.10100000       4.40211000      -1.44886358      -0.61982814      -1.12999852
O        2.97773000       3.37708000       4.29817000       0.23782497      -0.56459092      -1.61537128
O        0.24904000       0.04164000       1.93511000      -1.71895060      -0.36881431      -0.64722836
O        4.31226000       2.43683000       2.03593000      -1.82563518      -0.25698318       0.05321427
O        5.74751000       3.38540000       4.04532000      -0.74988953      -0.80910982       0.35644917
O        1.28654000       0.64508000       4.14491000      -0.17030404       0.83121298       0.18902468
Zn       7.16976000       4.15183000       1.42267000      -0.47064408       0.56211923      -1.30757549
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.06525666 magmom=9.999655 free_energy=-91.07426864 stress="-0.06598777929190465 -0.00818534587869078 -0.013555813858496668 -0.00818534587869078 -0.04144153211201321 0.009120606998186951 -0.013555813858496668 0.009120606998186951 -0.024300597184197782" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.52155000       1.57821000       2.98724000       1.68289202       0.82813647       1.22880031
Cr       4.35129000       4.00628000       3.09365000      -1.82624209       2.44381540      -1.00416699
Cr       1.49758000       0.87072000       0.68219000      -0.03601688       0.17618242       0.49731756
Cr       2.67960000       1.80329000       3.31776000       1.63164094      -2.21221899       1.22938900
O        2.79144000       0.23044000       2.09228000      -0.55581023      -1.47714550      -0.70327904
O        1.42595000       2.36402000       2.09191000      -1.48271863       0.48445878      -1.56605113
O        4.41347000       0.83750000       4.24238000      -0.65422657       0.16389060       0.20747689
O        2.88500000       3.38618000       4.38637000       0.69178603      -0.21750654      -1.19421585
O        0.14380000       0.12595000       1.88447000       0.61890355      -1.06373304      -0.10710693
O        4.08234000       2.28549000       2.09286000       0.17389815       2.06611947      -0.16298991
O        5.62667000       3.31595000       4.01700000       2.14384771      -1.60421784       1.77537102
O        1.35831000       0.64852000       4.14300000      -1.46746208       0.13321578       0.30662898
Zn       7.20183000       4.15604000       1.35955000      -0.92049192       0.27900299      -0.50717392
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.31256014 magmom=10.0002563 free_energy=-91.31599969 stress="-0.02566761106491862 -0.023123854186251274 0.015295165683895617 -0.023123854186251274 -0.052655688427082056 -0.026242249770818776 0.015295165683895617 -0.026242249770818776 -0.03441644874487486" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.53257000       1.64854000       2.98776000       0.63664399      -1.94647291       0.30127874
Cr       4.34742000       4.05152000       3.14473000      -0.95743837       1.80818889      -0.63186495
Cr       1.51524000       0.89695000       0.72247000      -1.41456217      -1.09145520      -0.83762552
Cr       2.79482000       1.77098000       3.44346000      -1.01416110      -2.17796330      -0.84537075
O        2.65856000       0.03547000       1.95021000       1.62792146       0.15365168       0.86641778
O        1.43879000       2.35483000       1.89265000      -0.81105762      -0.13834227       1.78002243
O        4.32314000       0.63976000       4.12188000      -0.46819417       1.51665997      -0.72876465
O        2.89143000       3.41305000       4.26959000       0.38096269      -0.04454320      -0.02934997
O        0.16376000       0.09793000       1.88163000      -0.07485000       0.06614688       0.46770374
O        4.00153000       2.48366000       2.14172000       1.53147290      -0.76131473      -0.04000862
O        5.67567000       3.02847000       4.12601000      -0.04126372       1.39361273      -1.23415380
O        1.20385000       0.70496000       4.16066000       0.89012015       0.72757321      -0.32445634
Zn       7.18108000       4.17564000       1.28584000      -0.28559404       0.49425826       1.25617189
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.33941943 magmom=9.999661 free_energy=-91.33978654 stress="-0.06440486980048186 0.007127125412863845 0.00850812625963391 0.007127125412863845 -0.061585519460851695 -0.014187030508940006 0.00850812625963391 -0.014187030508940006 -0.050252829634848714" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56405000       1.64057000       2.99863000       0.89621158       0.54341985       0.22252644
Cr       4.30894000       4.13486000       3.16360000      -0.50515897      -0.09400245      -0.71560419
Cr       1.45943000       0.86188000       0.71135000      -0.27102645      -0.07984727       0.09072164
Cr       2.88608000       1.64315000       3.47701000      -2.61867311       1.72127982      -2.18019131
O        2.68830000      -0.10623000       1.96240000       0.36871807       1.93803545       0.10461792
O        1.27979000       2.29144000       1.99537000       1.19067785       0.48812368      -0.05911234
O        4.28522000       0.68730000       4.01918000       1.66731695      -1.17855334       1.24712193
O        2.93058000       3.43099000       4.16479000      -0.19740169      -0.69994191       0.16444111
O        0.20597000       0.07011000       1.95733000      -1.37424074      -0.62342194      -0.90749251
O        4.19726000       2.59537000       2.15250000      -0.78753034      -1.93177029      -0.49710947
O        5.64016000       3.13239000       4.03960000       0.11784699       1.04454888       0.79843764
O        1.18897000       0.81749000       4.13616000       0.84321570      -0.34508121       1.08327690
Zn       7.14390000       4.20591000       1.27300000       0.67004415      -0.78278926       0.64836623
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.10415934 magmom=9.9990484 free_energy=-91.11643925 stress="-0.07952916422933239 0.011388225313691958 -0.017282805229159915 0.011388225313691958 -0.003587861547455181 0.02731100313282015 -0.017282805229159915 0.02731100313282015 -0.026980810054771213" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63041000       1.63997000       3.02038000       1.09288697       0.83421308       1.32821870
Cr       4.26294000       4.21154000       3.14206000      -1.38556291      -1.77523594      -0.72425949
Cr       1.37864000       0.77920000       0.68001000       1.61731721      -0.37973102       1.05746419
Cr       2.89350000       1.54333000       3.34500000      -0.32208570       2.05076560       0.02514264
O        2.73054000       0.18121000       2.00853000      -0.34617847      -1.16319031      -0.24019559
O        1.31176000       2.27390000       2.05415000       1.30157285       0.60709492      -0.78728754
O        4.46212000       0.68279000       4.22689000      -1.86786622       1.96086846      -1.44721790
O        2.86245000       3.37123000       4.18466000       0.88096183       0.07907091      -0.13067958
O        0.09531000      -0.01381000       1.88450000       0.87823724       0.94815513       0.74061234
O        4.27875000       2.38059000       2.12200000      -1.17157844       1.12005446       0.29682817
O        5.59007000       3.55043000       4.05923000       1.37781362      -2.33867259       0.71111410
O        1.33113000       0.86516000       4.30963000      -1.12616387      -0.91931763      -0.80930496
Zn       7.12589000       4.19936000       1.29940000      -0.92935411      -1.02407507      -0.02043507
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.39297006 magmom=9.9993587 free_energy=-91.4051471 stress="-0.05286191378682737 0.0008101016162324968 0.005925028337549937 0.0008101016162324968 -0.01672789246956911 0.008168562791451263 0.005925028337549937 0.008168562791451263 -0.020924828139896424" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72735000       1.69754000       3.11908000       0.39779383       1.36101804       0.53288060
Cr       4.18996000       4.21139000       3.11702000       1.23459677      -1.94880328       0.01342752
Cr       1.37547000       0.68697000       0.65242000      -0.07081819       2.99415867      -0.73833879
Cr       2.87055000       1.56450000       3.20783000      -0.10935426       1.49485161       1.92309473
O        2.68491000       0.22540000       1.92806000       0.42758815      -2.53789322       0.40205983
O        1.53871000       2.32832000       1.99026000      -1.20111391      -0.22951612       0.26898009
O        4.44635000       0.93836000       4.33117000      -0.26171857      -0.52944014      -0.32358868
O        2.91253000       3.36447000       4.25102000      -0.27625117      -0.74401373      -0.53268549
O        0.12621000       0.08999000       1.91475000      -1.11999632      -0.29006847       0.40873737
O        4.21597000       2.36924000       2.20479000       0.73564364       1.49997486       0.05767726
O        5.66680000       3.53741000       4.07403000       0.19471258      -1.51043758      -0.35086093
O        1.30231000       0.73795000       4.33483000      -0.12255099       0.43586503      -1.31518467
Zn       7.07092000       4.13688000       1.32797000       0.17146842       0.00430433      -0.34619886
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.83407017 magmom=10.0004766 free_energy=-90.83673927 stress="-0.04710898842869946 0.013779429566870387 -0.010279247378966622 0.013779429566870387 -0.11493220273558495 -0.031062196910069905 -0.010279247378966622 -0.031062196910069905 -0.06286210628870013" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80526000       1.80118000       3.23942000      -2.72782040      -2.28510642      -2.86760778
Cr       4.18444000       4.11882000       3.11700000       0.53006433       0.54499183      -0.65161238
Cr       1.39032000       0.73234000       0.60929000      -0.80726775       1.60861225       1.96958467
Cr       2.84552000       1.66591000       3.19213000       1.47854683      -1.42748378       0.58280253
O        2.64806000      -0.12079000       1.87699000      -0.34255562       2.12951117       1.12974049
O        1.53901000       2.30641000       1.98652000      -0.97526212      -0.43390612      -0.31635311
O        4.39942000       1.11834000       4.29074000       0.62736425      -1.54324607      -0.30081475
O        2.92719000       3.30833000       4.22516000      -0.57233762      -0.07171802      -0.79518291
O        0.10303000       0.19070000       2.00868000      -0.59978756      -1.02468853      -0.62790158
O        4.28161000       2.58162000       2.24993000      -0.38985416      -2.51232572      -1.98902290
O        5.74076000       3.28462000       4.01076000       0.66064384       3.89774977       2.62094206
O        1.22960000       0.68421000       4.15319000       1.54915638       0.75968491       1.57220656
Zn       7.02759000       4.06952000       1.33460000       1.56910960       0.35792475      -0.32678090
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.31165539 magmom=10.0000147 free_energy=-91.31840815 stress="-0.014070658157989769 -0.012353028931428034 0.01942461034318446 -0.012353028931428034 -0.013973648797110199 0.021498887945825156 0.01942461034318446 0.021498887945825156 -0.012068441549437444" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77267000       1.81771000       3.23028000      -0.54179912      -0.25539967      -0.71141339
Cr       4.22891000       4.03481000       3.08381000      -0.20127908       1.06590445       0.67507889
Cr       1.36128000       0.84504000       0.64563000       0.14644879      -2.60768178       0.51193297
Cr       2.86440000       1.70146000       3.21380000       0.11001870      -2.60649067      -0.13782998
O        2.56740000      -0.01914000       2.01408000       1.91777043       1.00533152      -0.93997963
O        1.41294000       2.19659000       1.93382000       0.77390332       2.00521521       1.03437731
O        4.46745000       0.94043000       4.23211000      -1.43060382       0.88821099      -0.68786916
O        2.77600000       3.30137000       4.17421000       0.82694930       1.12226166      -0.03044530
O        0.04853000       0.11820000       1.95422000       0.46494529      -0.38255585       0.47260564
O        4.31841000       2.42254000       2.04996000      -0.54707797       0.21896222       1.15780845
O        5.82326000       3.51173000       4.21743000      -0.91502719      -1.03092119      -2.27712076
O        1.33358000       0.76590000       4.20346000      -0.52951541      -0.36228181      -0.11766257
Zn       7.05587000       4.03364000       1.32768000      -0.07473323       0.93944492       1.05051752
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.01712527 magmom=9.9996177 free_energy=-91.02241118 stress="-0.046937252088006504 -0.0020195205247623598 -0.01607094710765611 -0.0020195205247623598 -0.027875217507355606 0.030337248945581423 -0.01607094710765611 0.030337248945581423 -0.010958746783630511" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68751000       1.81074000       3.17378000       1.90535707      -2.28441325       0.30888034
Cr       4.25591000       3.97511000       3.06796000      -1.70650594       3.60363731      -0.39409896
Cr       1.33714000       0.83202000       0.70333000       1.32769038       0.71444767       0.03730053
Cr       2.90022000       1.66918000       3.23811000      -1.68972686      -0.71723126       0.88621021
O        2.73607000       0.24011000       2.02545000      -0.37628676      -2.25517791      -1.09057276
O        1.39043000       2.33730000       2.03196000       0.32536923      -0.30446917      -0.15339069
O        4.40694000       0.81401000       4.11476000      -0.73118798       1.05521543       0.67755183
O        2.78547000       3.51658000       4.18217000       1.09244202      -2.35066647      -1.14542804
O        0.16530000      -0.01351000       1.96162000      -0.42712006       0.47818023      -0.17166416
O        4.30788000       2.28678000       2.03417000      -0.74238441       1.89778289       0.35014204
O        5.64703000       3.53703000       4.03998000       1.55927009      -1.67816940       1.47023395
O        1.32686000       0.79188000       4.21571000      -0.66445881      -0.11071003      -0.50211582
Zn       7.08832000       4.05599000       1.36244000       0.12754204       1.95157396      -0.27304848
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.30270471 magmom=10.0006607 free_energy=-91.30302485 stress="-0.08400537709306712 0.015256251584669237 -0.02125939457473327 0.015256251584669237 -0.06899240407390671 0.011874976187394384 -0.02125939457473327 0.011874976187394384 -0.0465575049539507" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64271000       1.70518000       3.11329000      -0.10093128      -1.41288359      -0.27408343
Cr       4.19296000       4.03396000       3.03751000       2.14942651       2.30144073       0.96881965
Cr       1.39615000       0.81560000       0.72861000       1.98191996       2.11800693      -1.21194251
Cr       2.88974000       1.65356000       3.28536000      -2.22719489      -0.55096504      -0.55175799
O        2.83714000       0.17452000       1.88452000      -1.58889701      -0.11729380       1.50573402
O        1.42483000       2.41002000       2.15911000      -0.33380790      -0.97829621      -1.33335662
O        4.29122000       0.80350000       4.19713000       1.31618928       0.04412439      -0.42695414
O        2.98886000       3.46927000       4.17299000      -1.06127160      -1.68159388       0.21787189
O        0.27112000      -0.02936000       1.91744000      -2.74048296       0.47269407      -0.40223567
O        4.20894000       2.46189000       2.07582000      -0.01935971      -0.61278845      -0.34500003
O        5.60716000       3.19272000       4.03833000       0.16558193       1.62898153       1.20063567
O        1.16458000       0.77376000       4.07873000       1.58624888      -0.69164833       1.38933468
Zn       7.12859000       4.18072000       1.39709000       0.87257878      -0.51977836      -0.73706553
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.98441262 magmom=9.9998956 free_energy=-90.99472831 stress="-0.050363144438913036 -0.021361657863232755 0.0036150315544537 -0.021361657863232755 -0.04905791661767831 -0.02600635819363967 0.0036150315544537 -0.02600635819363967 -0.02908727572540048" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57804000       1.58747000       3.04830000       0.31708938       1.81363943       0.94236279
Cr       4.22081000       4.12767000       3.02720000       0.29311735      -1.80184960       0.64329956
Cr       1.51876000       0.88018000       0.67134000      -1.28488103      -1.36046957       0.21821114
Cr       2.83746000       1.64507000       3.29603000      -0.30312550      -0.03329338       0.36722762
O        2.64412000       0.08190000       1.97990000       1.92720250       0.11168816       0.54315364
O        1.42352000       2.25191000       2.06706000      -0.22570770       1.14287689      -0.20727973
O        4.34542000       0.75230000       4.35347000      -0.61129008       0.68495876      -2.28981128
O        2.96769000       3.24839000       4.30939000      -0.08887459       1.31098004      -0.42257813
O        0.10419000       0.12803000       1.82644000       1.39811841       0.06874318       1.00847126
O        4.10820000       2.56353000       2.04437000       0.55652123      -2.07389147       0.72252795
O        5.66462000       3.03339000       4.23093000      -0.88876199       0.84626580      -2.15119689
O        1.20997000       0.65652000       4.10225000       0.68424832       1.03835790       0.76538184
Zn       7.18173000       4.28742000       1.39865000      -1.77365631      -1.74800614      -0.13976977
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.33409905 magmom=9.9999084 free_energy=-91.33858357 stress="-0.07775352893228288 -0.010244946940871004 0.008627512803861781 -0.010244946940871004 -0.0680061257700759 -0.007965605286155978 0.008627512803861781 -0.007965605286155978 -0.03016875443224543" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.47472000       1.62092000       3.06909000       4.30989979      -0.40129623      -0.06968531
Cr       4.27240000       4.06001000       3.08052000      -1.44500292       1.35979685       0.20098260
Cr       1.54370000       0.87477000       0.60768000      -0.70568484      -0.81449147       2.76536072
Cr       2.80845000       1.65380000       3.30831000      -1.56530419      -0.09594558       0.12606284
O        2.72761000       0.05459000       2.13936000       0.60709204       0.54812264      -1.48955434
O        1.39900000       2.28691000       1.95141000       0.23624135       1.21569973       0.52293759
O        4.39335000       0.75948000       4.16910000      -1.14459810      -0.28485521      -0.01168219
O        2.91793000       3.31683000       4.33977000       0.21064657       0.13343065      -1.20291328
O        0.19438000       0.21944000       1.92210000      -0.62699302      -1.87063786      -0.78063946
O        4.14946000       2.39835000       2.14597000      -0.87460807       0.31293570      -1.29854211
O        5.56435000       3.12060000       3.99897000       1.43322723       0.85559056       2.02265056
O        1.39405000       0.66773000       4.24433000      -0.72835916       0.09270924      -0.33049326
Zn       7.15946000       4.28557000       1.38126000       0.29344332      -1.05105901      -0.45448436
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.45062187 magmom=10.0002782 free_energy=-91.45120058 stress="-0.03682693516058077 -0.0037136161474064623 0.01232939957027739 -0.0037136161474064623 -0.020217504898945533 0.005027895998118911 0.01232939957027739 0.005027895998118911 -0.002110080371982919" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.54790000       1.66818000       3.09097000       2.03747918      -0.76753064      -0.10382287
Cr       4.23109000       4.00791000       3.15111000       0.99133609       2.21070540      -1.17971352
Cr       1.51445000       0.83211000       0.66108000      -0.13400067       1.53981134       2.10349517
Cr       2.74626000       1.67470000       3.31011000       0.42553451      -0.57163277      -1.30005034
O        2.83263000       0.15004000       2.03672000      -1.97984044      -0.34717331      -0.06875634
O        1.40450000       2.45455000       1.95523000      -0.57599128      -2.20107954       0.79184702
O        4.33621000       0.67774000       4.07849000       0.59452239       1.34083328       0.21987630
O        2.89736000       3.44425000       4.19159000      -0.04631786      -1.58123671      -0.48336440
O        0.28080000       0.01984000       1.92758000      -0.80401858       0.73028419       0.21585091
O        4.13742000       2.35642000       2.06334000       0.46493421       1.05676273       1.06953428
O        5.67094000       3.35583000       4.03234000       0.27805297      -1.33050272      -0.00029234
O        1.43463000       0.72729000       4.32831000      -1.85344293      -0.51042668      -1.08761844
Zn       7.14458000       4.21813000       1.33661000       0.60175242       0.43118542      -0.17698542
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.12733047 magmom=10.0001317 free_energy=-91.12968968 stress="-0.059081287993539046 0.004558211526238244 -0.01497830636675834 0.004558211526238244 -0.04663490736913392 -0.0010849128475811049 -0.01497830636675834 -0.0010849128475811049 -0.0625422369975454" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75641000       1.69317000       3.11878000      -5.24859627      -1.00923271       1.00630639
Cr       4.22687000       4.04682000       3.15030000       0.60889213       0.33686625       0.68811852
Cr       1.44981000       0.85861000       0.77666000      -2.27791533      -0.21165724      -3.98597388
Cr       2.72501000       1.67257000       3.23912000       2.83562829      -0.62297659       0.94025978
O        2.61330000       0.18086000       1.93507000       3.19779245      -2.29807126       2.15831084
O        1.33896000       2.27790000       2.04997000       1.04096580       2.35526587      -1.48948981
O        4.37373000       0.75398000       4.15276000      -0.13700279       1.64077253      -0.59352068
O        2.80983000       3.40744000       4.11440000       0.88652264       0.01009123       0.42430306
O        0.24510000      -0.03682000       1.93638000      -1.84211069       0.66469152       0.16092727
O        4.19889000       2.52975000       2.11988000       0.17801555      -1.44708752       0.20931759
O        5.81176000       3.33182000       4.07695000      -1.31396785       0.20773366      -0.80486938
O        1.15480000       0.73495000       4.21131000       2.31603175       0.01404121       0.46681298
Zn       7.16009000       4.14944000       1.28381000      -0.24425570       0.35956305       0.81949732
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.53086972 magmom=10.0000042 free_energy=-91.53256896 stress="-0.036981289971897716 -0.000838465948485272 -0.027973415950621767 -0.000838465948485272 -0.08279562443856127 -0.005887902031231537 -0.027973415950621767 -0.005887902031231537 -0.0551704738182134" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74999000       1.71411000       3.17878000      -1.72533702      -0.86709410      -1.64999369
Cr       4.28872000       4.08851000       3.14895000      -2.30076759       0.20301310       0.02800984
Cr       1.28809000       0.85984000       0.70818000       1.17038421      -1.31300735      -0.40034090
Cr       2.82894000       1.64502000       3.20247000       0.18824355      -0.09963487       0.47386233
O        2.74487000      -0.07180000       2.05118000      -0.79218050       1.69934637      -0.50857193
O        1.42044000       2.34914000       1.91395000       0.12398677      -1.05204942       1.51056913
O        4.41080000       1.05121000       4.21602000      -0.49377122      -1.11553852       0.32599201
O        2.81022000       3.37871000       4.22752000       0.89670618       0.06995170      -1.02354258
O        0.00766000       0.10800000       1.96635000       1.21160327       0.19728985       0.31668909
O        4.29386000       2.46699000       2.25925000      -1.00562769      -0.38094483      -2.03196889
O        5.68474000       3.29315000       3.99407000       1.35537302       1.29940539       2.00951894
O        1.18734000       0.67775000       4.19389000       1.72081471       0.62662385       0.92175688
Zn       7.15865000       4.10262000       1.26560000      -0.34942769       0.73263882       0.02801978
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.10260572 magmom=9.9992898 free_energy=-91.11217816 stress="-0.023588502346969215 -0.004696989053705208 0.012780988134613529 -0.004696989053705208 -0.03894249954717602 0.01204397520191302 0.012780988134613529 0.01204397520191302 -0.02578470035929762" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68464000       1.72927000       3.15693000       2.04982504       0.65431245       0.30586548
Cr       4.27962000       4.12541000       3.14742000       0.20540209       0.01969791       0.18344727
Cr       1.19450000       0.79789000       0.59745000       2.41035700       0.62089907       1.68097091
Cr       2.90683000       1.62063000       3.20871000      -1.69978616      -0.55717436       0.67209968
O        2.72900000      -0.00526000       2.07528000      -0.24686732       0.31067364      -0.71320459
O        1.55868000       2.25041000       1.94849000      -1.00227160       0.36852997       0.33061593
O        4.34141000       1.05914000       4.40205000      -0.06165504      -0.31278680      -0.93928469
O        2.89518000       3.42588000       4.25341000      -0.40191346      -0.57006628      -0.99259272
O        0.03763000       0.24872000       1.99262000       0.01620223      -2.69897633      -0.27107479
O        4.24271000       2.35083000       2.11685000       0.29991483       1.63395695       0.33871596
O        5.67829000       3.40573000       4.13520000       0.18547085      -0.33686227      -1.48066655
O        1.45424000       0.65854000       4.30958000      -1.53734306       0.80087972      -0.90373114
Zn       7.13803000       4.09543000       1.26665000      -0.21733541       0.06691634       1.78883925
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.36566582 magmom=9.9998067 free_energy=-91.37771382 stress="-0.02830194929280546 0.00940489813318839 -0.0022215850198979512 0.00940489813318839 -0.04400964161166719 -0.0005352753740544408 -0.0022215850198979512 -0.0005352753740544408 -0.0006937996320561464" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67266000       1.77397000       3.13476000       0.81541011      -1.63694078      -0.30430743
Cr       4.26773000       4.14522000       3.13787000       0.93753200      -0.03428216      -0.72003269
Cr       1.26258000       0.75181000       0.58662000       1.56893200       0.52294353       2.38749179
Cr       2.91749000       1.58727000       3.25138000      -0.98769190       1.05665966      -0.35992520
O        2.67047000       0.16747000       1.94781000       1.02235955      -1.49681594      -0.26570399
O        1.46446000       2.17000000       2.09901000      -0.29563466       1.99684217      -1.66048629
O        4.28451000       0.93013000       4.41822000       0.58108930       0.59245322      -1.32171190
O        2.88989000       3.42945000       4.16043000      -0.13885477      -0.88447390      -0.04266035
O        0.16487000       0.03529000       1.99738000      -1.59356127       0.06679855      -0.62001526
O        4.29118000       2.54283000       2.04431000      -0.26540199      -0.60530720       1.18353594
O        5.75759000       3.37698000       4.03418000      -0.40166258       0.61025760       1.22925875
O        1.40620000       0.78000000       4.19081000      -1.39336904      -0.10355220       0.41002150
Zn       7.09635000       4.09796000       1.35007000       0.15085326      -0.08458256       0.08453513
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.61183605 magmom=9.999619 free_energy=-90.61737911 stress="-0.07875636375657194 0.04547241848631025 -0.043364440660299014 0.04547241848631025 -0.06846542407742018 0.012219876788755099 -0.043364440660299014 0.012219876788755099 -0.03892847385880417" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64087000       1.78585000       3.10824000      -0.67394021      -0.29781264       0.26109951
Cr       4.30725000       4.15390000       3.09738000      -0.83720490       1.11732714       0.54604026
Cr       1.43847000       0.73576000       0.69043000      -2.34002255       1.21178723      -1.27491453
Cr       2.90230000       1.61064000       3.27476000      -1.41032679       1.32351430      -0.64780637
O        2.76956000       0.14794000       1.80644000      -0.17961760       0.40979514       2.57335197
O        1.26054000       2.37326000       1.99321000       1.47669613      -3.00079248      -0.20474445
O        4.35850000       0.81981000       4.15997000       0.22539933       0.16043374      -0.57260298
O        2.85778000       3.35505000       4.10477000       0.89199916      -0.10947569       0.17711999
O        0.13653000      -0.17549000       1.89132000       0.64349507       2.32281707      -0.29801287
O        4.33490000       2.64181000       2.15775000      -1.67729471      -2.32205157      -1.65154582
O        5.76162000       3.33837000       4.04894000      -0.50222514       0.17121227       0.82608988
O        1.09546000       0.85832000       4.05526000       3.11305162      -1.67466006       1.80610571
Zn       7.04910000       4.09368000       1.46726000       1.26999058       0.68790557      -1.54018031
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.07352513 magmom=10.0007213 free_energy=-91.08210226 stress="-0.07322219797554046 -0.014757849561051343 0.028691766134401955 -0.014757849561051343 -0.07074431281702548 0.004322268194465468 0.028691766134401955 0.004322268194465468 -0.03385035314828132" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57957000       1.79520000       3.09618000       1.61363359      -1.35134560       0.19746999
Cr       4.32715000       4.17417000       3.08925000      -2.22593579      -0.89105266      -0.59231431
Cr       1.50701000       0.77083000       0.70377000       0.06572415      -0.59999214      -3.35802076
Cr       2.82660000       1.69396000       3.23978000      -0.36089557      -0.24574208       0.85260885
O        2.76287000       0.18441000       2.06434000       0.24652898      -1.20651638      -0.71012343
O        1.30955000       2.15887000       1.84750000       0.03887975       3.29396693       2.32008579
O        4.46462000       0.69546000       3.92290000      -1.08695410       0.05770462       0.92082199
O        2.97219000       3.36037000       4.17357000      -0.17578052      -0.26594198      -0.15287474
O        0.24215000       0.03362000       1.75792000      -2.22189101      -1.15278736       1.94206077
O        4.12141000       2.37973000       2.05770000       1.02208137       1.53282554       0.03448681
O        5.60152000       3.32120000       4.17434000       0.68242784      -1.10787210      -0.63807949
O        1.19831000       0.68884000       4.16295000       1.13097375       1.72091319      -0.18779006
Zn       7.06381000       4.10727000       1.51433000       1.27120755       0.21584000      -0.62833141
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.38270449 magmom=9.9996218 free_energy=-91.38722852 stress="-0.055295028313272966 -0.007174956125785955 0.024653434550978067 -0.007174956125785955 -0.062487118579979226 -0.011041744306046987 0.024653434550978067 -0.011041744306046987 -0.016175909330807283" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56363000       1.76994000       3.09255000       1.19326560      -2.82360336      -0.93686250
Cr       4.26226000       4.13091000       3.07407000      -0.76472044       0.25279372      -0.59156423
Cr       1.52768000       0.78762000       0.57476000      -1.10228458       1.38456845       2.96854118
Cr       2.76454000       1.74842000       3.23036000       0.88527733      -1.93632019       0.54841707
O        2.73940000       0.07360000       2.13351000      -0.17185435       0.30587886      -1.34319034
O        1.37700000       2.31589000       2.03381000      -0.55203268      -0.27130653      -0.53764178
O        4.44680000       0.61437000       3.94363000      -0.33508567       0.78314497       0.51085137
O        3.00496000       3.35987000       4.26704000      -0.28241341      -0.96398732      -1.32079187
O        0.15985000       0.12361000       1.89629000       0.38388783      -0.30080603      -0.39573900
O        4.10644000       2.37518000       2.00517000       1.01894689       1.37099873       1.07241481
O        5.51527000       3.15919000       4.13905000       0.62389574       1.04170237       0.85261583
O        1.42835000       0.69233000       4.23622000      -1.30093992       0.31426854      -0.14475494
Zn       7.13519000       4.13165000       1.51860000       0.40405766       0.84266780      -0.68229560
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.75406935 magmom=10.0008347 free_energy=-90.76338281 stress="-0.0550200119297609 0.010089887612969967 -0.016212561600749083 0.010089887612969967 -0.06923020492872743 -0.014600660580304481 -0.016212561600749083 -0.014600660580304481 -0.029393670721824083" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57748000       1.65117000       3.06053000       2.16754431       1.05090814       2.16545081
Cr       4.17614000       4.05557000       3.04762000       2.44078630       2.94295085       2.17002975
Cr       1.50677000       0.82035000       0.53669000      -0.43280734      -0.70098286       3.04556803
Cr       2.77724000       1.71523000       3.24667000       0.22974620      -2.03715068      -0.09058525
O        2.65289000       0.04724000       1.90129000       0.69348660       0.92100109       1.30104917
O        1.37040000       2.44736000       2.18512000       0.21769982      -1.19233742      -1.34895156
O        4.40710000       0.69592000       4.17045000      -1.37173613       1.18360805      -1.34031507
O        2.86201000       3.26913000       4.30511000       0.41544317       0.92294734      -0.50621078
O        0.17655000       0.14702000       1.98801000      -0.36853790      -0.22088102      -1.77318093
O        4.30250000       2.58329000       2.11399000      -1.70042703      -2.91672304      -1.82744194
O        5.54461000       3.12703000       4.17450000      -0.26368376       0.38771892      -0.25934281
O        1.38443000       0.76329000       4.23582000      -1.10942690      -0.59817834      -0.49861498
Zn       7.21818000       4.19674000       1.47974000      -0.91808735       0.25711897      -1.03745444
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.30259551 magmom=10.0000578 free_energy=-91.30783086 stress="-0.064395158024765 0.0010257188369029034 -0.03175616437006494 0.0010257188369029034 -0.032846361329204085 0.002820379926492559 -0.03175616437006494 0.002820379926492559 -0.026137059601512816" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63304000       1.59037000       3.12389000      -0.23035697       2.26962455      -1.79042376
Cr       4.19130000       4.04559000       3.13327000       0.47405321      -0.24285796      -0.87746397
Cr       1.45556000       0.83361000       0.62110000      -1.12668035       1.36999652       1.21885263
Cr       2.84539000       1.60143000       3.26876000      -1.13829875       1.17388324      -0.61422317
O        2.65678000       0.16773000       1.92213000       1.54853182      -1.48322760       1.24566246
O        1.40872000       2.28738000       2.07584000       0.25278394       0.95560663      -0.69815035
O        4.23580000       0.92342000       4.29273000       1.10474104      -1.14869462      -0.38512308
O        2.74185000       3.35117000       4.22508000       1.04928411      -0.00011690      -1.63553951
O        0.24955000       0.11795000       1.82341000      -1.50676587      -1.09355875       1.70695617
O        4.30546000       2.46136000       2.05162000      -1.49142050      -0.24576126       0.99091184
O        5.51004000       3.26362000       4.12228000       0.29820176       0.21080403      -0.10190931
O        1.15861000       0.73784000       4.14181000       2.13725940      -0.60862990       0.92814732
Zn       7.25459000       4.27665000       1.37918000      -1.37133285      -1.15706798       0.01230274
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.17294506 magmom=9.9984439 free_energy=-91.17971221 stress="-0.07303479069091158 -0.020867407760142 -0.0033550989199405004 -0.020867407760142 -0.05323860923486021 -0.007025390923742034 -0.0033550989199405004 -0.007025390923742034 -0.05585657339408357" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63917000       1.66897000       3.13859000       1.45302985      -0.96238970      -1.01147284
Cr       4.21978000       4.02267000       3.18240000       0.09392710       1.12682004      -2.46634205
Cr       1.35329000       0.88197000       0.72018000       1.23960948      -1.13674301      -1.15320106
Cr       2.89056000       1.55704000       3.25085000      -2.30989827       0.80226435       0.90495555
O        2.85603000       0.05661000       2.12775000      -1.90668378      -0.76416558      -1.09992676
O        1.44720000       2.26875000       1.87606000      -0.01971582       1.45828816       2.48623007
O        4.28045000       0.96066000       4.38422000       0.16519381      -0.18947763      -1.02876762
O        2.77012000       3.52671000       4.00536000      -0.90382324      -1.82669879       1.08439599
O        0.19576000      -0.00383000       1.91023000       0.27793877       0.46054863       0.66118406
O        4.15351000       2.25303000       2.11882000       1.04231384       1.81438134      -0.13166014
O        5.59292000       3.33356000       4.03725000       1.02681307      -0.35989921       0.81018117
O        1.23495000       0.65360000       4.16504000       0.43852757       0.80858819       0.58462513
Zn       7.20783000       4.29318000       1.27127000      -0.59723240      -1.23151680       0.35979849
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.32522359 magmom=10.0005944 free_energy=-91.3258233 stress="-0.026161244456975666 -0.009497764761042256 -0.0013368785077705711 -0.009497764761042256 -0.023715361313303717 0.002687276642353063 -0.0013368785077705711 0.002687276642353063 -0.040397175086528396" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67010000       1.73366000       3.09529000       1.13285591      -2.31271736       1.67283528
Cr       4.25586000       4.01272000       3.11919000      -0.89529877       0.75364243       2.14131581
Cr       1.32959000       0.88918000       0.76277000       2.59998896      -1.22143752      -0.46967957
Cr       2.83743000       1.56929000       3.25298000      -0.80733588       0.38360676       0.91096749
O        2.72731000      -0.12162000       2.11842000       0.23653935       1.79072044      -1.33309178
O        1.43750000       2.39765000       2.04494000      -0.05787640      -0.94608223      -0.30248389
O        4.40530000       0.93733000       4.34346000      -0.92893786       1.19870642      -1.89123273
O        2.72850000       3.47830000       4.06599000       1.54547837      -0.89523239       0.42084342
O        0.20879000       0.05009000       2.08488000      -1.57684956       0.44653920      -1.48110486
O        4.21791000       2.36369000       2.15540000      -0.07301367      -0.07887023      -0.76007476
O        5.82770000       3.25585000       4.04337000      -0.89826744       1.03379672      -0.08591285
O        1.36320000       0.65416000       4.26010000      -0.64469495       0.20310114      -0.25310629
Zn       7.12137000       4.24239000       1.20006000       0.36741195      -0.35577338       1.43072474
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.32062045 magmom=10.0005938 free_energy=-91.32727478 stress="-0.031872479798451946 0.010325164751024683 -0.009815966071298199 0.010325164751024683 -0.027036781730325445 -0.008522725280551043 -0.009815966071298199 -0.008522725280551043 -0.029188563740649986" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74652000       1.71167000       3.10876000      -1.77832411      -0.44781951       0.81448726
Cr       4.27970000       4.00730000       3.12437000      -1.00599549       1.74985077       0.70226750
Cr       1.41603000       0.83797000       0.74195000      -1.54284587       0.81875355      -1.58962382
Cr       2.74652000       1.60962000       3.31657000       2.42245573       0.47973642       0.30914923
O        2.57928000       0.06407000       1.89672000       2.29232098      -0.43717850       2.58546011
O        1.45640000       2.35596000       2.13250000       0.00685947       0.59988271      -1.83387204
O        4.42100000       0.97148000       4.15185000       0.14069004      -0.44040213       0.35234723
O        2.88401000       3.31023000       4.37836000       0.73219956      -0.12443749      -1.72200103
O        0.05260000       0.19580000       1.97942000       0.04731581      -1.42675703      -0.42191345
O        4.35161000       2.54803000       2.05814000      -0.68749414      -1.39536517       0.35132901
O        5.84445000       3.33015000       4.03690000      -0.51482006       0.35374273      -0.24394272
O        1.33548000       0.68513000       4.27998000      -0.45314009       0.07195436      -0.54004025
Zn       7.04309000       4.16386000       1.20082000       0.34077819       0.19803929       1.23635296
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.06216982 magmom=10.0008818 free_energy=-91.06340596 stress="-0.04224642930827618 0.016609199700288128 -0.007738271261135608 0.016609199700288128 -0.035371007443426056 -0.003890662046290172 -0.007738271261135608 -0.003890662046290172 -0.015065932074297312" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75208000       1.68571000       3.13262000      -1.61125608       0.78341183      -2.16734963
Cr       4.24726000       4.04247000       3.15376000      -0.23537139       1.37134911      -2.71219810
Cr       1.43969000       0.80608000       0.63323000      -0.94991130       0.07147408       1.93248624
Cr       2.75513000       1.68891000       3.38446000       1.82382877      -0.74874246      -1.70089212
O        2.73612000       0.25983000       2.04126000      -0.70700969      -1.44133135       0.18290538
O        1.49509000       2.34697000       1.88326000      -0.57192359      -0.40763778       1.58142954
O        4.43610000       0.86012000       4.12487000      -0.11559854      -0.12912887       0.30801640
O        3.17690000       3.21983000       4.44351000      -0.78345740       0.93794683       0.03950457
O        0.01686000       0.14366000       1.80675000       0.94241489      -0.38773129       1.04372133
O        4.36182000       2.54991000       2.12750000      -1.11459787      -0.01854583       0.22747508
O        5.70283000       3.47116000       3.99132000       1.82447039      -1.44562595       1.08778373
O        1.23342000       0.71542000       4.19727000       1.21654872       0.12689686       0.06939823
Zn       6.98148000       4.09290000       1.26389000       0.28186310       1.28766484       0.10771935
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.16032154 magmom=10.0005435 free_energy=-91.16507428 stress="-0.06293222931917096 -0.003141416454751953 0.024866616884040356 -0.003141416454751953 -0.06522285031710283 0.005682286579274993 0.024866616884040356 0.005682286579274993 -0.03278716842951451" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69576000       1.71392000       3.04831000       0.84889428      -0.99780224       0.16152677
Cr       4.22147000       4.15124000       3.07705000       2.31382560       0.71960685       0.40392675
Cr       1.41547000       0.78393000       0.59230000       1.22866050       0.86223498       1.58148127
Cr       2.85480000       1.74453000       3.34220000      -1.23086404      -1.86257216       0.65593768
O        2.78201000       0.18254000       2.23446000      -0.10469764      -0.51885062      -2.13417714
O        1.44155000       2.23915000       1.89456000       0.08239719       0.92223429       0.95092919
O        4.44862000       0.69751000       4.20152000      -0.61487028       1.18601911      -0.76851788
O        3.20482000       3.33441000       4.47550000      -0.83376338      -0.77430130      -0.27807332
O        0.23283000       0.04364000       1.83405000      -2.30935007      -0.30621300       0.39484320
O        4.20562000       2.44477000       2.27587000       0.30499637       0.55074803      -1.61401846
O        5.76425000       3.30998000       4.02620000      -0.31941761      -0.38642918       0.75057380
O        1.28577000       0.79486000       4.16649000      -0.32461913      -0.06918635       0.54895278
Zn       6.93628000       4.08462000       1.33746000       0.95880821       0.67451159      -0.65338464
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.26120431 magmom=9.9997516 free_energy=-91.26669708 stress="-0.05544233093705121 0.0042287922704907326 0.03734282556821092 0.0042287922704907326 -0.03558941538638135 0.00478706326782521 0.03734282556821092 0.00478706326782521 -0.01704306037518233" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64357000       1.70281000       3.00571000       0.31536290      -0.98790633       1.74629117
Cr       4.28118000       4.24227000       3.04554000      -0.32594177      -3.35977977       2.64086670
Cr       1.44350000       0.81416000       0.65182000       0.13467261       0.13618808       0.66740773
Cr       2.91991000       1.70713000       3.31400000      -1.20291408      -0.45426375       0.59417143
O        2.74700000       0.04805000       2.07476000      -0.06910747       2.54983351      -0.60659396
O        1.41278000       2.25476000       2.09821000       0.51183335       0.39186540      -1.40136812
O        4.40246000       0.75019000       4.14823000      -0.04329947       0.28279152      -0.38155062
O        3.04751000       3.35960000       4.38289000       0.15418486      -0.28597243      -1.46027064
O        0.14297000      -0.05715000       1.91702000      -1.00693097       1.60429991      -0.88339225
O        4.16389000       2.48587000       2.08252000       0.94775875       0.07763317       0.52107284
O        5.75548000       3.05510000       4.14256000      -1.07706836       1.73497467      -0.23878503
O        1.32650000       0.82141000       4.22292000      -0.57278940      -0.79231796      -0.30403266
Zn       6.94602000       4.10727000       1.38117000       2.23423905      -0.89734600      -0.89381659
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.03539247 magmom=10.0004178 free_energy=-91.03789173 stress="-0.047717621626400905 0.016060244954237198 -0.01698964238812091 0.016060244954237198 -0.058330614045120396 -0.006171396300279856 -0.01698964238812091 -0.006171396300279856 -0.025947439695657305" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56550000       1.65400000       3.04531000       2.47542781       0.49630797      -0.13314082
Cr       4.33289000       4.14809000       3.13607000      -1.25510099      -0.10296963      -2.00584012
Cr       1.46304000       0.87632000       0.73193000      -2.46567422       0.23768415      -1.50820832
Cr       2.92807000       1.63443000       3.31560000      -1.89342180       1.30181783      -0.44932910
O        2.68568000       0.26227000       1.87475000       2.21223352      -2.14582828       2.67172676
O        1.45510000       2.32183000       2.10701000      -0.63162320      -0.53350488      -0.35297707
O        4.36373000       0.81698000       4.12703000      -0.55240246      -0.97140737       0.05177515
O        2.90254000       3.32902000       4.04588000      -0.19221144       0.38828571       0.98539759
O       -0.01796000       0.12393000       1.90814000       1.54520426      -0.04306974      -0.14056725
O        4.38940000       2.64621000       1.92587000      -0.62260528      -1.09475208       1.38445642
O        5.52697000       3.11317000       4.14909000       0.78785976       0.71389164      -0.20995698
O        1.27297000       0.67938000       4.22308000       0.40230385       1.41231852      -0.42959566
Zn       7.04776000       4.08866000       1.38601000       0.19001019       0.34122615       0.13625939
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.06893776 magmom=10.0002845 free_energy=-91.08025853 stress="-0.03446028828733737 0.015184535970729853 -0.023319295123245883 0.015184535970729853 -0.07629466632022397 -0.02327993996777712 -0.023319295123245883 -0.02327993996777712 -0.04803023198626867" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55358000       1.63737000       3.06818000       2.77864398      -0.30783924       1.43909267
Cr       4.30914000       4.05332000       3.13855000      -1.30921908       3.04446716      -0.52462486
Cr       1.39382000       0.92382000       0.71177000       1.86105476      -1.26577933      -0.88127231
Cr       2.89895000       1.63393000       3.25291000      -1.85180067       0.49223186       0.56453742
O        2.80294000       0.16452000       2.04615000      -0.87008478      -1.06263095      -0.55152594
O        1.40883000       2.28849000       2.02967000       0.40147931       0.86058462       0.63494898
O        4.26521000       0.73435000       4.25678000      -0.04393246       1.71861125      -1.40009464
O        2.77236000       3.47461000       3.96106000       0.63017423      -0.15019221       0.31942062
O        0.14519000       0.25345000       1.86862000      -1.39352050      -3.26863364       0.27962217
O        4.44750000       2.61087000       2.01562000      -2.17926299      -0.85728634      -0.68113047
O        5.49534000       3.30935000       4.15060000       1.19021121      -0.99541036       0.59236540
O        1.25546000       0.70319000       4.16794000       0.38094050       0.90167018      -0.15863951
Zn       7.15080000       4.07967000       1.39857000       0.40531648       0.89020700       0.36730047
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.3037503 magmom=9.9993651 free_energy=-91.30985185 stress="-0.04696844799946291 -0.017235681991297224 -0.0022392816081716225 -0.017235681991297224 -0.03757701046089313 0.024879457334795234 -0.0022392816081716225 0.024879457334795234 -0.03184606998229892" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.61583000       1.63660000       3.15616000       0.16772204       1.27496782      -1.47699939
Cr       4.22709000       4.07718000       3.10341000       1.71333978       0.16823857       0.79631959
Cr       1.36709000       0.92597000       0.60266000       0.56731565      -0.40311622       2.37352851
Cr       2.84824000       1.66643000       3.18561000      -1.56844236      -0.69566264       0.58446160
O        2.77744000      -0.08799000       2.15657000      -0.13065410       1.65463579      -1.41333757
O        1.39375000       2.28416000       2.02930000      -0.03389280      -0.16558546      -0.27919082
O        4.23221000       0.86296000       4.28011000       0.69414611       0.62027321      -0.58685197
O        2.74774000       3.62352000       4.07758000       0.59996186      -2.31516572      -0.86467182
O        0.22340000      -0.00100000       1.87476000      -0.03760475       1.16935857       0.19106994
O        4.17532000       2.42053000       2.06749000       0.56871732       0.37131228       0.68690657
O        5.67800000       3.27387000       4.17177000      -1.50464562      -0.06406995      -1.10157921
O        1.27683000       0.85713000       4.11264000      -0.01026511      -1.51991386       1.45792789
Zn       7.24968000       4.10855000       1.42984000      -1.02569804      -0.09527239      -0.36758329
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.359349 magmom=10.0004274 free_energy=-91.36418869 stress="-0.0755298496863449 -0.020799991503658324 -0.009443465185782844 -0.020799991503658324 -0.07573980473476649 0.02212802402665043 -0.009443465185782844 0.02212802402665043 -0.04188782539873147" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65576000       1.69630000       3.19217000      -0.60321974      -1.58277059      -2.67616836
Cr       4.23865000       4.06561000       3.10381000      -0.10052178       0.51623397      -0.39807981
Cr       1.35833000       0.89413000       0.56464000       0.98830165      -1.54952379       2.44484122
Cr       2.76404000       1.66142000       3.17340000      -0.16896274      -1.23649048       1.61062482
O        2.71778000       0.01932000       1.99723000       0.51209381       0.15880257      -0.26247121
O        1.36564000       2.23304000       1.98782000      -0.27481383       1.27973993      -0.25621048
O        4.33830000       1.04644000       4.28559000      -0.55372953      -1.14401363      -0.51425661
O        2.83019000       3.43408000       4.18985000       0.02331812      -0.24570679      -1.00272709
O        0.27663000       0.00806000       1.90988000      -1.79220558       0.80819355      -0.08559651
O        4.10901000       2.35649000       2.15324000       1.71508244       1.08827610      -0.79214752
O        5.58452000       3.20844000       3.98725000       1.51238240       2.31152304       2.68932112
O        1.26535000       0.77312000       4.23979000       0.06093110      -0.30726865      -0.23990101
Zn       7.28689000       4.13730000       1.44561000      -1.31865632      -0.09699522      -0.51722855
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.80879962 magmom=10.000134 free_energy=-90.81152259 stress="-0.035792825132703376 -0.005486865583902048 -0.010660900563803808 -0.005486865583902048 -0.04975326286448831 -0.019935834024373253 -0.010660900563803808 -0.019935834024373253 -0.013842141860069266" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68348000       1.70809000       3.11021000      -0.27377572       0.75759292       1.27102849
Cr       4.26401000       4.04911000       3.10540000      -0.34158521       0.21440401       0.71589487
Cr       1.38869000       0.79309000       0.62762000      -0.87725576       0.42723391      -0.65863610
Cr       2.65724000       1.59175000       3.24781000       2.69009857       0.34330503      -0.41838666
O        2.73452000       0.23375000       1.77482000       0.02408156      -1.73779927       2.77693152
O        1.34841000       2.36248000       1.88654000       0.64564413      -0.72942944       1.35234259
O        4.38426000       0.95065000       4.26395000      -0.36244701      -0.54993485      -1.07231430
O        2.90033000       3.20932000       4.19194000      -0.05023485       2.03129107      -0.23753554
O        0.12087000       0.23493000       1.93067000       0.23859251      -2.08367191       0.50953844
O        4.33924000       2.49520000       2.12609000      -1.76883350      -0.26778024      -0.49083921
O        5.63669000       3.45323000       4.14355000       0.52206261      -0.75779024      -1.00996504
O        1.27095000       0.59436000       4.32334000       0.49696161       1.68363671      -2.16113491
Zn       7.24481000       4.16548000       1.42713000      -0.94330893       0.66894229      -0.57692415
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.17965465 magmom=9.9996893 free_energy=-91.18521919 stress="-0.049868953124596736 -0.011710861347253534 0.00790829123050951 -0.011710861347253534 -0.04586723138133561 -0.02480652034490104 0.00790829123050951 -0.02480652034490104 -0.032841365750129914" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69354000       1.76823000       3.08849000      -0.61678718      -0.05634227       1.09466356
Cr       4.29797000       4.06444000       3.11742000      -0.20863244      -0.34259930       0.37394313
Cr       1.40400000       0.71110000       0.64930000      -0.91175894       2.01740426       0.17509123
Cr       2.66519000       1.52881000       3.30810000       4.61027995       2.98545946      -0.32820826
O        2.69996000       0.14935000       2.01489000      -0.06456067      -1.04608961      -0.76350804
O        1.45096000       2.35282000       2.01775000      -0.22550688       0.04487106      -0.68845920
O        4.38118000       0.72734000       4.05300000      -0.06657591       1.10102704       0.81563612
O        2.92008000       3.34922000       4.19694000       0.14832173      -1.21927277      -0.25218153
O        0.08246000       0.18962000       2.01603000       0.98136668      -1.30147050      -1.22624855
O        4.35633000       2.58737000       2.09395000      -1.48954631      -0.79061474      -0.78533680
O        5.79773000       3.49132000       4.12190000      -0.86701343      -0.88942298      -0.43911965
O        1.25798000       0.69447000       4.10046000      -1.24215659      -0.17525111       1.96765566
Zn       7.13959000       4.21885000       1.37601000      -0.04743002      -0.32769853       0.05607233
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.06320418 magmom=10.0002338 free_energy=-91.06439703 stress="-0.06999840142093777 0.01342291773628657 0.007647629113375714 0.01342291773628657 -0.04940076041708773 -0.0018529113778465143 0.007647629113375714 -0.0018529113778465143 -0.028840806681430263" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66955000       1.83413000       3.10049000       0.56784085      -4.35597215      -1.60318109
Cr       4.31779000       4.08288000       3.14628000      -3.34431315       0.65273919      -0.28284555
Cr       1.36633000       0.74450000       0.65394000       1.20175473       1.44697235       0.77870277
Cr       2.85638000       1.58370000       3.34415000      -0.44836221       0.77540204      -0.83313885
O        2.69463000      -0.04372000       2.12644000       0.69841182       1.92523574      -1.44450010
O        1.49178000       2.26104000       2.05895000      -1.15521392       0.28999023      -0.65911303
O        4.43163000       0.67723000       4.00122000      -0.25231500       0.96253765       0.19961897
O        2.96100000       3.37532000       4.22539000       0.50186151      -1.50630113      -0.69799128
O        0.23795000      -0.04925000       1.88714000      -2.11221933       0.19669455       0.45221839
O        4.21258000       2.49393000       2.06232000       0.10193510      -0.45127376       0.97934014
O        5.77257000       3.27904000       4.01833000      -0.12754794       1.75043406       2.40772104
O        1.10216000       0.81546000       4.18853000       2.40944926      -0.70061330       0.46010048
Zn       7.03119000       4.26081000       1.32257000       1.95871827      -0.98584547       0.24306811
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.1240603 magmom=9.9996479 free_energy=-91.12898682 stress="-0.0778488308846505 0.0030023400900695504 0.025514848281575925 0.0030023400900695504 -0.022667033177569632 0.022049048932171265 0.025514848281575925 0.022049048932171265 -0.048486072853323216" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66736000       1.74050000       3.06198000       2.02891839      -1.09582975       1.08081421
Cr       4.23196000       4.10015000       3.14854000       0.55608150       1.09075709      -0.83811085
Cr       1.37829000       0.83323000       0.68109000       1.35693201      -1.43894392       0.44691554
Cr       3.01457000       1.66581000       3.32795000      -4.30624653      -2.43022747       1.11782304
O        2.69472000       0.14542000       1.97566000      -0.27400709      -0.19653619       1.23444156
O        1.34091000       2.24636000       1.94888000       0.23799149       0.87785014       0.85457635
O        4.43946000       0.77972000       4.15639000      -0.96813051       0.16453362      -1.05252317
O        2.98063000       3.23304000       4.28570000      -0.47057232       0.81406611      -0.07267524
O        0.17685000      -0.16242000       1.80646000      -0.64278500       1.39310433       1.22394552
O        4.15195000       2.33975000       2.14859000       1.79321134       1.75683793      -1.42106146
O        5.66159000       3.25492000       4.17285000       0.04419423      -0.23894225      -2.83620634
O        1.24864000       0.74649000       4.28780000       0.19913768      -0.05268653      -1.35643872
Zn       7.01715000       4.24093000       1.29033000       0.44527481      -0.64398310       1.61849958
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.90412526 magmom=9.9999315 free_energy=-90.9076304 stress="-0.0434908017040015 0.009168686622493 -0.02273304797183569 0.009168686622493 -0.06217286757078113 -0.028723911572883194 -0.02273304797183569 -0.028723911572883194 -0.03903341383097531" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71646000       1.59421000       3.07021000      -0.57539644       1.02091697       0.48480934
Cr       4.16952000       4.10977000       3.11156000       0.93979835      -1.40775194      -0.76473739
Cr       1.44937000       0.85817000       0.70358000      -1.04831260       0.45610132       0.17211396
Cr       2.98377000       1.66149000       3.31948000      -1.88156577       0.76332031      -0.04529604
O        2.62147000       0.29057000       2.05877000       1.57775184      -2.14077116      -0.55639704
O        1.24483000       2.37470000       1.93196000       2.02262656      -0.11724907       0.20637578
O        4.34988000       0.85351000       4.27827000       0.83650686      -0.62059102      -0.75287956
O        2.92526000       3.34734000       4.37933000       0.13575681      -0.20948416      -1.52723966
O        0.08572000       0.01042000       1.96319000      -0.13164591      -0.18495583      -1.09849809
O        4.36392000       2.46183000       2.06908000      -2.05047722      -0.27043388       0.35067058
O        5.53274000       3.25972000       3.90877000       1.68789819       0.59744589       2.49422934
O        1.42121000       0.62456000       4.14962000      -1.30472923       1.60989611       1.58529716
Zn       7.03237000       4.17676000       1.31265000      -0.20821146       0.50355646      -0.54844839
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.5576993 magmom=9.9996682 free_energy=-91.56138149 stress="-0.007904609283136533 0.008841639926643474 -0.00022112583931171043 0.008841639926643474 -0.04401570865188848 -0.02355747477525544 -0.00022112583931171043 -0.02355747477525544 -0.014411989839466269" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70090000       1.55707000       3.11780000      -0.49872439       2.74909563       0.38827764
Cr       4.15243000       4.03009000       3.04713000       2.36880531       1.56866516       0.65898489
Cr       1.47279000       0.88876000       0.71121000       0.03173669       0.19429422       1.74461666
Cr       2.88581000       1.71087000       3.29888000      -0.52846912      -0.91476805       0.09760496
O        2.77271000       0.10094000       2.08773000      -1.41603603       0.69696672      -0.16817274
O        1.49256000       2.36309000       2.04811000      -0.10071241      -0.53826393       0.03573618
O        4.39473000       0.82796000       4.29366000      -0.01693040       0.77707500      -0.99565247
O        2.87599000       3.49624000       4.28106000       0.02364048      -1.55373580      -1.17505368
O        0.02711000       0.16551000       1.90598000       1.03291392      -1.62295930      -0.90981940
O        4.33970000       2.53723000       2.04480000      -0.83443274      -1.09415582       0.29294937
O        5.63214000       3.25457000       3.98514000      -0.20711067       0.17744925       0.98386585
O        1.37266000       0.75967000       4.20045000      -0.49615415      -0.49568940      -0.18178916
Zn       7.02889000       4.13692000       1.30994000       0.64147351       0.05602633      -0.77154811
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.87313491 magmom=9.9998748 free_energy=-90.87522763 stress="-0.08444510581014715 -0.01723917786680014 0.006935538507890329 -0.01723917786680014 -0.060179237450023834 0.03067880919112211 0.006935538507890329 0.03067880919112211 -0.06466472985248543" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64048000       1.68623000       3.18919000       1.39342526      -0.84909841      -1.45848836
Cr       4.23367000       3.99396000       3.01477000      -0.31986226       3.47786649       1.01423262
Cr       1.48859000       0.92168000       0.74867000       1.12082006      -1.71047370      -1.27813117
Cr       2.83992000       1.74047000       3.29476000      -0.04850421      -3.18610160       1.91956305
O        2.69000000      -0.02066000       2.06927000       1.01989218       0.38893167      -0.34106055
O        1.61269000       2.23088000       2.07067000      -3.21663502       2.45139263      -0.80218563
O        4.47144000       0.86942000       4.23279000      -1.89802451       0.25269284      -0.45811314
O        2.85191000       3.46187000       4.08388000       0.33916328      -0.11756640       0.44643554
O        0.17812000       0.08105000       1.72839000      -1.20244347      -0.64415094       2.53885375
O        4.17322000       2.37951000       2.10841000       0.94046807       0.00329207      -0.35581965
O        5.67956000       3.23482000       4.14943000      -0.45479674       0.80396574      -2.35836920
O        1.20411000       0.88945000       4.27458000       1.64148898      -1.04150543      -0.69270852
Zn       7.04766000       4.10594000       1.28408000       0.68500838       0.17075504       1.82579126
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.22774092 magmom=9.99949 free_energy=-91.22881352 stress="-0.059326969040740606 0.00885792590888866 -0.025146164603177812 0.00885792590888866 -0.058393779752749723 0.03534539443705257 -0.025146164603177812 0.03534539443705257 -0.034599954399734054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64212000       1.79158000       3.17721000       0.57251491      -3.54378392      -1.12445864
Cr       4.29468000       4.03910000       3.00388000      -2.98724401       0.99008221       0.78676064
Cr       1.51073000       0.85826000       0.71021000      -1.50350520      -0.13798323      -0.23432955
Cr       2.85144000       1.65816000       3.37839000      -1.35263520      -0.36285725      -0.87523103
O        2.68729000       0.05606000       1.99119000       1.26202108       0.41005444       0.17710605
O        1.18910000       2.39381000       1.90549000       1.19713934      -1.87089717       1.34242628
O        4.31953000       0.88982000       4.25143000       0.87937781       0.21255858      -0.56681272
O        2.83628000       3.46026000       4.11021000       0.85206725      -0.52071493      -0.59201155
O        0.24632000      -0.06012000       1.93816000      -1.58162480       1.06378471      -0.97327140
O        4.18353000       2.26107000       2.11032000      -0.20011796       1.37552463       0.16255594
O        5.60903000       3.37222000       3.98784000       1.60568806       0.54760534       2.24610461
O        1.23626000       0.80440000       4.18571000       0.45527408      -0.28913113      -0.04288507
Zn       7.10656000       4.08963000       1.32436000       0.80104463       2.12575772      -0.30595353
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.97844079 magmom=10.0005821 free_energy=-90.98885182 stress="-0.046761427814737966 -0.009967028486551238 -0.006483242212592896 -0.009967028486551238 -0.03113220705036517 6.455619727390295e-05 -0.006483242212592896 6.455619727390295e-05 -0.023313704104201093" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63949000       1.77110000       3.11525000      -0.67509394      -1.09237604       1.94476382
Cr       4.24184000       4.08051000       3.01478000       1.11387378      -0.15082095       0.60129389
Cr       1.44259000       0.77920000       0.63669000      -0.99634553       0.78560631       1.29249011
Cr       2.83147000       1.58160000       3.40357000      -0.01827833       0.99247214      -1.36674355
O        2.83019000       0.25715000       1.89606000      -1.35799175      -0.99397551       0.97450672
O        1.07665000       2.27748000       1.91134000       3.34614717       1.39770364      -0.96836184
O        4.28934000       0.85131000       4.27273000       1.16286772       0.17831375      -0.61438914
O        2.90219000       3.39116000       4.21821000       0.02643171      -1.28214838      -0.70852408
O        0.09139000       0.01083000       2.01069000       1.11197569       0.90893703      -0.63585740
O        4.20307000       2.41707000       2.13549000      -1.11708345       0.28664233       0.02022012
O        5.72378000       3.49593000       4.11805000      -0.29698393      -1.47224492      -1.14618559
O        1.29730000       0.65177000       4.09507000      -1.12635124       1.03058189       0.96803117
Zn       7.19464000       4.15387000       1.36001000      -1.17316792      -0.58869130      -0.36124424
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.27892594 magmom=9.9996362 free_energy=-91.28381511 stress="-0.047556626067826846 -0.007581328233297362 -0.0009293108267030831 -0.007581328233297362 -0.06777157575535134 -0.0307772918290233 -0.0009293108267030831 -0.0307772918290233 -0.03107523997269403" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58936000       1.72780000       3.11239000       1.80894411       0.48678785      -0.32890023
Cr       4.25109000       4.12408000       3.08117000       0.53290510       1.38178075       0.85082126
Cr       1.32494000       0.74968000       0.60753000       2.99424533       0.02383322       0.85239205
Cr       2.82616000       1.54998000       3.32637000      -0.79825782       1.74436211      -0.37281154
O        2.69314000       0.23256000       1.97037000       0.71796669      -2.32261609      -0.24966937
O        1.50483000       2.28011000       1.89950000      -1.17064520       0.77972732       1.00429361
O        4.43720000       0.80055000       4.21815000      -2.22696605       0.56772466      -1.27473273
O        2.99011000       3.23499000       4.30165000      -0.65425689       0.99043416       0.23587845
O        0.13258000       0.25599000       1.94217000      -1.27817167      -2.00721785       0.05818143
O        4.12806000       2.59055000       2.18235000       0.27891064      -2.65333896      -1.13718192
O        5.74207000       3.26583000       4.03798000      -0.10534067       0.88432845       0.57803864
O        1.17160000       0.68986000       4.17974000       0.80535548       0.71560964       0.05299078
Zn       7.23057000       4.20283000       1.37590000      -0.90468904      -0.59141526      -0.26930044
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.08543069 magmom=10.0003873 free_energy=-91.09063697 stress="-0.07896969523049478 0.004147020711538272 -0.002640604222453026 0.004147020711538272 -0.019354648374856627 0.017541973796850453 -0.002640604222453026 0.017541973796850453 -0.03155327881064535" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59603000       1.70630000       3.08379000       0.56935421       0.19051271       0.28738854
Cr       4.28859000       4.18553000       3.19495000      -1.71907963      -2.02990167      -0.52856180
Cr       1.35507000       0.74936000       0.61245000       0.97788532       0.96203335       0.78825663
Cr       2.80117000       1.60481000       3.21086000       0.93035110       0.02405325       1.55974890
O        2.65225000      -0.12242000       2.00789000       0.85021098       2.32081678      -0.85571270
O        1.67970000       2.39597000       2.03147000      -3.50648706      -0.58700338      -1.28723708
O        4.33649000       0.75726000       4.07650000       0.40334245      -0.00124452       0.25713466
O        2.98815000       3.27627000       4.36743000      -0.19042898      -0.10525964      -1.41678058
O        0.10963000       0.20144000       1.90713000       0.11857271      -0.51359648       0.62770346
O        4.14504000       2.45463000       2.12981000       0.63540741       0.52223413       0.39079214
O        5.66348000       3.24234000       4.03718000       0.52850659       0.33337106       1.20652306
O        1.17072000       0.81788000       4.25544000       0.92669367      -0.48264698      -0.55615936
Zn       7.20460000       4.20774000       1.37630000      -0.52432877      -0.63336862      -0.47309588
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.4983976 magmom=9.9998625 free_energy=-91.49965611 stress="-0.06717443993550502 0.006998093627406401 0.003810089075542701 0.006998093627406401 -0.009074403546558106 0.009713585610947895 0.003810089075542701 0.009713585610947895 -0.044211707305172536" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63737000       1.68636000       3.05602000      -0.36912070      -1.12341352       2.11700515
Cr       4.26996000       4.15527000       3.29155000       0.09256813      -1.40666959      -2.82391509
Cr       1.46789000       0.78971000       0.64066000      -1.73891335       0.95651858       1.71513665
Cr       2.81016000       1.67265000       3.15250000       0.01732561      -1.04725562       0.59442782
O        2.66769000      -0.07826000       1.95878000      -0.22133202       1.72764041       0.82325776
O        1.25871000       2.33214000       1.98787000       1.91575437       0.00806381      -0.48479454
O        4.31812000       0.67758000       4.08116000       0.79671128       1.36235551      -0.42942569
O        2.88636000       3.36543000       4.20187000       0.17872305      -0.47764675      -1.06400181
O        0.19803000       0.05172000       1.95912000      -0.39413207       0.11386486       0.05992738
O        4.26129000       2.40445000       2.14955000      -1.21664208       1.41893733      -0.44611570
O        5.58938000       3.39800000       4.20011000       1.01548813      -1.32149841      -1.56350529
O        1.31777000       0.82224000       4.22238000      -0.47985243      -0.05910012       0.22375472
Zn       7.15039000       4.17388000       1.35826000       0.40342209      -0.15179650       1.27824865
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.20061083 magmom=10.0003593 free_energy=-91.20061781 stress="-0.04109838652315454 0.0012505950492521381 0.002027119699436323 0.0012505950492521381 -0.08312472075238511 -0.032664935651019585 0.002027119699436323 -0.032664935651019585 -0.06690756948286634" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65665000       1.63830000       3.13110000       0.34186944       0.24305337      -0.65711609
Cr       4.25462000       4.07270000       3.24673000      -0.03879194       0.84276661      -1.53329954
Cr       1.48968000       0.85086000       0.70250000      -1.29361547      -1.53168227      -1.60852937
Cr       2.84171000       1.67819000       3.15157000      -0.40730745       1.02012954       1.70484011
O        2.67071000       0.26369000       2.02221000       1.73625295      -3.57014647      -0.51437860
O        1.13484000       2.27031000       1.79238000       1.29127364       1.98544741       2.22790402
O        4.43680000       0.78037000       4.11233000      -1.37359516       0.54878270      -0.74406318
O        2.72992000       3.42682000       3.98997000       0.83550955       0.37493903       1.09672826
O        0.27190000      -0.01742000       1.96339000      -1.75323139       0.50899158      -0.48326755
O        4.23335000       2.56617000       2.14935000       0.18738585      -1.26062019      -0.42971690
O        5.64255000       3.28345000       4.09356000       0.60356727      -0.10104160       0.51235662
O        1.35144000       0.78006000       4.22132000      -0.48999283       0.16376509       0.15314825
Zn       7.11116000       4.13171000       1.38764000       0.36067553       0.77561520       0.27539398
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.30373275 magmom=10.0006803 free_energy=-91.30606919 stress="-0.018696400647166406 -0.0035655980407125914 0.003991956596399737 -0.0035655980407125914 -0.08147463656960635 -0.026974612261175247 0.003991956596399737 -0.026974612261175247 -0.013043733736150148" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67738000       1.60713000       3.18201000      -0.65016528      -0.14980780      -2.75965086
Cr       4.23494000       4.03241000       3.11703000       0.94022433       1.70862069      -0.08089803
Cr       1.42446000       0.85693000       0.68409000       0.41934119      -0.16015623       0.64097774
Cr       2.87096000       1.72150000       3.23016000      -1.77736338      -0.50223541      -0.87104630
O        2.87684000       0.12000000       1.98412000      -3.54400129       0.98103832       0.81259656
O        1.41139000       2.35724000       1.87341000      -0.12164745      -1.57229712       1.77179494
O        4.30009000       0.89574000       4.14618000       1.05308847      -0.35715636       0.41995375
O        2.70035000       3.54865000       4.06327000       1.15857161      -1.13565165      -0.54251650
O        0.12313000       0.06778000       1.84266000       0.78407470       0.26097783       1.16176020
O        4.21660000       2.52297000       2.07270000       0.48842085      -1.04421302       0.29800682
O        5.74959000       3.13493000       4.00522000      -0.82159364       2.38560897       1.14070113
O        1.27387000       0.74955000       4.23393000       0.69487803      -0.27434013      -0.72767847
Zn       7.09480000       4.13864000       1.43254000       1.37617185      -0.14038809      -1.26400098
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.87674079 magmom=9.9989339 free_energy=-90.88469522 stress="-0.07382486640014764 0.00372692365653074 -0.015381734135962248 0.00372692365653074 -0.047277844531383645 0.027364404698471057 -0.015381734135962248 0.027364404698471057 -0.029906776242980368" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68357000       1.61902000       3.11765000       0.17797802       1.13944557       0.75928731
Cr       4.25694000       4.05580000       2.98051000       0.07016852      -0.49082656       1.43151330
Cr       1.36475000       0.85755000       0.64194000       1.39339335       0.15690727       0.26768161
Cr       2.86800000       1.77061000       3.30075000       1.25869539      -2.93841177       2.37412061
O        2.56019000       0.02086000       1.98486000       2.55932615       0.71426505      -0.78825007
O        1.60105000       2.20773000       2.17650000      -3.31700022       2.75195332      -3.60801998
O        4.28053000       0.87414000       4.34642000       0.45641254       0.63247371      -0.97366083
O        2.87939000       3.46634000       4.19544000      -0.32535511      -0.51292277      -0.68480222
O        0.12516000       0.21350000       1.87614000      -1.34615673      -2.78334883      -0.00022541
O        4.27946000       2.30065000       2.05121000      -0.83285282       1.53102040       0.58399068
O        5.63163000       3.29188000       4.05555000      -0.20929003      -0.13815074       0.61418042
O        1.26323000       0.67418000       4.13798000       0.32859389       0.00968149       0.70382475
Zn       7.12986000       4.15609000       1.42221000      -0.21391294      -0.07208614      -0.67964016
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.27171859 magmom=9.9994149 free_energy=-91.27471373 stress="-0.07167642209924327 0.0011808489435174263 -0.02249465291910469 0.0011808489435174263 -0.05480085004995225 0.02194424500617454 -0.02249465291910469 0.02194424500617454 -0.01859072438912972" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66307000       1.70421000       3.11407000       1.75610923      -0.97453841       0.20716055
Cr       4.26428000       4.02121000       2.95146000       0.18901136       2.66714563       1.26733188
Cr       1.38974000       0.85511000       0.61237000       0.80541511      -0.83775038       1.80500722
Cr       2.92453000       1.69948000       3.41387000      -2.68227503      -1.91859595      -1.39399459
O        2.60164000       0.08417000       1.90171000       0.91193994       0.18950736       0.93295164
O        1.33056000       2.39629000       1.99599000       1.05158495      -1.53701651       0.52360195
O        4.37335000       0.93820000       4.36434000      -0.75208299      -0.04889141      -1.32150279
O        2.98473000       3.34103000       4.25656000      -1.18095671       0.86231337      -0.48745209
O        0.05233000       0.02479000       1.97072000       1.04392291       0.75620124      -0.32511014
O        4.23026000       2.33828000       2.12190000      -1.02344679       0.31068503      -0.51385679
O        5.48420000       3.35778000       4.12200000       1.17323259      -0.61406177      -0.66305291
O        1.27524000       0.64921000       4.11451000      -0.10051291       0.72518855       0.50552308
Zn       7.14605000       4.15467000       1.37594000      -1.19194167       0.41981325      -0.53660702
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.35727189 magmom=10.0006123 free_energy=-91.36906081 stress="-0.04455375681013058 0.007790989156842901 -0.011540300382593127 0.007790989156842901 -0.05930652084571973 -0.009552747806516989 -0.011540300382593127 -0.009552747806516989 -0.03166716147353734" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67547000       1.79935000       3.12371000      -0.49549923      -2.75812433      -0.58275443
Cr       4.24022000       4.02562000       3.01386000      -0.46125479       2.01341038       0.86851433
Cr       1.47582000       0.80840000       0.66988000      -0.60930294       0.44693453       1.03969626
Cr       2.87768000       1.56910000       3.42913000      -1.42929865       1.23231216      -1.48848997
O        2.83777000       0.21557000       1.96943000      -1.25623421      -0.88900643       0.69520859
O        1.17494000       2.30389000       1.89138000       1.54243569       0.80513038       0.18510949
O        4.39274000       0.91838000       4.20119000       0.91110486      -0.80154619      -0.11873475
O        2.86518000       3.37554000       4.28112000       0.61829621      -1.07857425      -1.22521461
O        0.18900000       0.00462000       2.00965000      -1.18337612       0.77528614      -1.38546272
O        4.07153000       2.46087000       2.09152000       0.73617825      -0.71997811       0.46992339
O        5.62997000       3.27910000       4.06512000       0.72752616       1.34764669       0.66299915
O        1.24025000       0.76658000       4.15079000       0.15678654      -0.30034258       0.32062447
Zn       7.10722000       4.16866000       1.30668000       0.74263824      -0.07314840       0.55858080
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.40859239 magmom=10.0011355 free_energy=-91.40968056 stress="-0.025851084788217127 -0.008754575156012662 0.022366695665616842 -0.008754575156012662 -0.03092788905211817 -0.021648506675051343 0.022366695665616842 -0.021648506675051343 -0.029283215240385563" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63643000       1.78895000       3.08016000      -0.25790168      -1.64045101       0.95878972
Cr       4.19597000       4.11125000       3.13729000      -0.26535689      -0.03078035      -0.09492388
Cr       1.53724000       0.78138000       0.74883000      -0.40552393       0.30062479      -1.88577979
Cr       2.77735000       1.52748000       3.34925000       1.66263688       2.52313290       0.15726044
O        2.78998000       0.12961000       2.11559000      -0.32995914      -1.65989836      -1.12810747
O        1.32459000       2.24855000       1.89287000       0.56999961       1.75570662       1.18776914
O        4.51096000       0.67733000       4.10223000      -0.94372241       1.80037537      -0.69215094
O        2.84216000       3.35961000       4.19039000       1.20791707      -0.30106711       0.29900992
O        0.23551000       0.11160000       1.87778000      -1.87548714      -1.01218925       1.03712206
O        4.08714000       2.48795000       2.15968000       0.83709708      -0.34481135       0.27565312
O        5.86049000       3.38098000       4.02486000      -1.74319648      -0.34677229      -0.34144279
O        1.21351000       0.83728000       4.24604000       0.63600365      -0.76836981      -0.33102588
Zn       7.09112000       4.18585000       1.25632000       0.90749338      -0.27550015       0.55782634
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.80002284 magmom=10.0003611 free_energy=-90.8000248 stress="-0.08645168895351792 0.0061768547996028786 0.0023679612039936215 0.0061768547996028786 -0.014222292376618357 0.01741374734707401 0.0023679612039936215 0.01741374734707401 -0.06777503433159571" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58416000       1.70183000       3.07690000       2.52640940       0.10244423       1.06473802
Cr       4.18207000       4.20643000       3.25946000       0.97641260      -3.10168218      -2.42635140
Cr       1.55058000       0.77680000       0.73013000      -2.34643289       0.90091618       0.53531579
Cr       2.75058000       1.59284000       3.25572000       2.64808405       0.02395338       0.77953945
O        2.62675000      -0.17683000       1.99878000       0.58906006       2.20907222       0.04312211
O        1.58956000       2.40376000       2.04911000      -2.14252963      -1.10689301      -1.13598113
O        4.47827000       0.67587000       4.00654000      -0.68208108       0.42833932       1.06133206
O        2.97498000       3.29210000       4.21527000      -0.88670055       0.36907967       0.69243237
O        0.08974000       0.12581000       1.86587000       0.80499875       0.40213831       0.69273052
O        4.23681000       2.49663000       2.30720000      -2.10938173       0.50879813      -2.20236735
O        5.72964000       3.41279000       3.95143000      -0.07153203      -0.91802534       1.21079809
O        1.28717000       0.77006000       4.31416000       0.32636389       0.59151675      -0.55203453
Zn       7.11806000       4.18805000       1.22680000       0.36732917      -0.40965767       0.23672599
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.99744649 magmom=10.0003517 free_energy=-91.00508551 stress="-0.041001935278021005 0.004816991797163041 -0.0034976701302768132 0.004816991797163041 -0.01899531503886491 -0.00757084719158074 -0.0034976701302768132 -0.00757084719158074 -0.05275554576360974" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65092000       1.63748000       3.12903000      -0.98667285       1.87357272      -0.00742072
Cr       4.23088000       4.20936000       3.25530000      -0.63043876      -2.21038485      -2.39255980
Cr       1.45748000       0.79994000       0.67954000      -1.40188151       0.32289989       0.24666851
Cr       2.83864000       1.65278000       3.18976000      -0.24178977      -0.25852089       1.16712818
O        2.57151000      -0.07885000       1.88445000       2.10711679       1.01680109       1.93130835
O        1.46327000       2.34453000       1.99213000      -0.75403909      -0.19954010       0.13826562
O        4.33743000       0.77924000       4.16744000       0.82466736      -0.04445843      -0.50838806
O        2.92199000       3.22624000       4.41073000      -0.14113834       1.02260027      -1.71242775
O        0.12407000       0.21963000       1.95442000      -0.80218341      -1.69013743      -0.36397920
O        4.11567000       2.53582000       2.17185000       1.21685435      -0.19678258       0.17432200
O        5.52291000       3.21052000       4.06378000       1.84196525       0.23858219      -0.07676166
O        1.38248000       0.78202000       4.33635000      -1.09105757       0.09019596      -0.58304445
Zn       7.17051000       4.16619000       1.21458000       0.05859753       0.03517218       1.98688897
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.15832207 magmom=9.9994643 free_energy=-91.15942461 stress="-0.023397875960318098 -0.009633018619566166 -0.010446940401391233 -0.009633018619566166 -0.0718216158793671 -0.024254894538778184 -0.010446940401391233 -0.024254894538778184 -0.03300483609203843" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67557000       1.64895000       3.17325000      -0.37291516      -0.21166660      -1.82682625
Cr       4.25345000       4.10184000       3.14606000       0.39077740       1.62714571      -0.60195336
Cr       1.31515000       0.82207000       0.61823000       1.64064939      -0.84909370       1.85151043
Cr       2.94070000       1.69634000       3.19802000      -2.78306422       0.12702322       1.19036144
O        2.79768000       0.23907000       2.07376000      -0.65278453      -2.12885819      -1.35223975
O        1.18370000       2.25676000       1.89632000       1.78949060       1.03812630       1.09512271
O        4.30407000       0.83902000       4.32073000      -0.27879528       0.30227342      -1.89753208
O        2.82204000       3.36444000       4.32896000       0.38791703       0.07307302      -0.88548572
O        0.13262000       0.06941000       1.97537000      -0.45765630      -0.27188304       0.16363980
O        4.15167000       2.55560000       2.05007000       0.94331933      -0.74897610       0.78951616
O        5.54414000       3.12457000       4.11231000       0.59306367       1.36877609       0.36067900
O        1.26995000       0.78451000       4.24872000      -0.33148175      -0.34061491      -0.04556793
Zn       7.22211000       4.13791000       1.30234000      -0.86852017       0.01467478       1.15877554
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.14191903 magmom=9.9997604 free_energy=-91.14531755 stress="-0.05658719809226166 0.004243950898874582 -0.02302457309705365 0.004243950898874582 -0.06704201035986057 0.013602864738544064 -0.02302457309705365 0.013602864738544064 -0.028665727344758918" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63227000       1.65916000       3.13744000       1.26068119      -0.31631824      -0.58616102
Cr       4.27492000       4.03412000       3.05452000       1.91469526       3.03145835       1.59574277
Cr       1.25791000       0.82898000       0.63444000       2.26818863       0.24783568       1.47654716
Cr       2.94406000       1.74840000       3.26135000      -3.53780755      -1.25973657      -0.60671132
O        2.85500000       0.19290000       2.09047000      -1.70896968      -0.75230873      -0.87228848
O        1.27302000       2.29340000       2.00364000       1.34717885      -0.12654871      -0.21709794
O        4.24853000       0.87535000       4.22181000       0.32068100       0.30841948       0.00803902
O        2.83481000       3.51310000       4.07396000      -0.27510609      -1.63337362      -0.25292939
O        0.18102000      -0.06701000       1.97907000      -0.28472717       1.37132305      -1.06440239
O        4.32732000       2.48464000       2.05345000      -1.20516931      -0.45563781      -0.19534893
O        5.62051000       3.33654000       4.10854000      -0.19641938      -0.46380333       0.09746098
O        1.15578000       0.71295000       4.11262000       1.37612179       0.04210405       1.28766343
Zn       7.21133000       4.11020000       1.42910000      -1.27934753       0.00658639      -0.67051391
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.36431895 magmom=9.9998078 free_energy=-91.375301 stress="-0.057568564652968876 -0.0028710718158545733 -0.012211819799386752 -0.0028710718158545733 -0.03840265464570185 0.03409858730975686 -0.012211819799386752 0.03409858730975686 -0.014769091136896461" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60835000       1.70326000       3.10046000       2.56827992      -1.52870451       0.35138892
Cr       4.36438000       4.05468000       3.04135000      -1.68269320       0.62135528       1.62600023
Cr       1.33384000       0.85833000       0.67227000       2.13605685       0.03829348      -1.43037857
Cr       2.85247000       1.75851000       3.26694000       0.01827667      -2.42315481       0.68853334
O        2.62069000      -0.01816000       1.91882000       1.61447469       0.88566552      -0.28873893
O        1.54909000       2.25587000       2.08189000      -2.20673356       1.06917769      -1.73742967
O        4.28188000       0.87412000       4.22939000      -0.10398578       0.84133541      -0.56265685
O        2.80455000       3.47451000       4.00551000       0.65672009       0.06012489      -0.06486958
O        0.20936000       0.09301000       1.87578000      -2.29837145      -1.07981110       1.16133480
O        4.29908000       2.35915000       1.98080000      -1.12061133       1.01434594       0.85604019
O        5.67406000       3.37593000       4.13180000      -0.46305907      -0.70655767      -0.30006017
O        1.22515000       0.67578000       4.10819000       0.45507269       0.60624526       0.46733378
Zn       7.13058000       4.08898000       1.51064000       0.42657348       0.60168462      -0.76649750
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.13635183 magmom=9.9998104 free_energy=-91.14303623 stress="-0.040416168504360694 0.010194718645840822 -0.005716037102967568 0.010194718645840822 -0.08122473254853776 -0.003399528466019169 -0.005716037102967568 -0.003399528466019169 -0.019435859521187693" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65608000       1.71853000       3.09229000      -0.12866665      -2.22154675      -1.23408164
Cr       4.37783000       4.06682000       3.09864000      -3.08929660       0.36532441      -0.52667145
Cr       1.50500000       0.88200000       0.61510000      -2.51367474      -0.56051921      -0.20118221
Cr       2.80084000       1.67387000       3.27323000       0.86257292       0.38566878      -0.48048681
O        2.58840000      -0.07771000       1.74471000       0.73873740       0.42961491       2.36445076
O        1.46471000       2.28731000       1.90007000      -0.22190479      -0.23265985       1.54540033
O        4.41909000       0.92878000       4.24663000      -0.58441754       0.16850982      -1.08170720
O        2.82593000       3.44106000       4.08803000       0.72738032      -0.05218759      -0.80915070
O       -0.02390000       0.21203000       1.90080000       1.57819428      -0.61767755      -0.29139336
O        4.12193000       2.42088000       2.06744000       0.97787670       0.35045762       0.86233616
O        5.63086000       3.20531000       4.08691000       0.76681738       1.58361163       0.78704692
O        1.35353000       0.73757000       4.14535000      -0.58786515      -0.21724906       0.18680106
Zn       7.05622000       4.09976000       1.54928000       1.47424647       0.61865283      -1.12136186
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.9958932 magmom=10.0008531 free_energy=-90.99625092 stress="-0.07112113928057638 -0.024758400444136606 0.04408322837386893 -0.024758400444136606 -0.10916245563655151 -0.028038973735348117 0.04408322837386893 -0.028038973735348117 -0.0603425290413525" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69888000       1.67328000       3.02017000      -1.30710575       1.05419809       1.50407705
Cr       4.25367000       4.07844000       3.15221000       0.93165764       1.41022946       0.29734703
Cr       1.56124000       0.86998000       0.51283000      -2.98784132      -0.64774987       3.96421961
Cr       2.81631000       1.58057000       3.26511000       0.08138440       0.87483952      -0.11329453
O        2.62747000       0.05852000       1.98847000       0.35960227       0.29580389       0.13093514
O        1.27993000       2.26412000       1.86590000       1.70376769       1.08368196       0.87178538
O        4.44859000       0.92355000       4.14912000      -0.39234507      -0.41513463      -0.59082527
O        2.92452000       3.39774000       4.14206000      -0.99821275      -0.60164915       0.05588308
O        0.03435000       0.20872000       1.89874000       0.79386235      -1.73004555      -0.65540306
O        4.12037000       2.55009000       2.31337000       0.73896665      -2.40181642      -3.59600540
O        5.63135000       3.26260000       4.10404000       0.29455857       0.60743799      -0.05152761
O        1.34635000       0.76741000       4.22946000      -0.00918778       0.37216611      -0.72442773
Zn       7.05597000       4.14234000       1.52673000       0.79089309       0.09803863      -1.09276372
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.91660131 magmom=9.9995923 free_energy=-90.92271117 stress="-0.06111171827055536 0.0005418385518361448 0.0059858708556184675 0.0005418385518361448 -0.02188756966912296 0.005080538059490327 0.0059858708556184675 0.005080538059490327 -0.011784942343355408" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70078000       1.68376000       2.97841000       0.49197812       0.25049005       1.36449744
Cr       4.15486000       4.15475000       3.21285000       1.75289047      -2.45126594      -0.92716420
Cr       1.44389000       0.82574000       0.53752000      -0.92614537       0.39699650       3.02078997
Cr       2.84079000       1.55543000       3.29015000       0.44747044       2.73431884       0.77262913
O        2.66959000       0.17410000       2.16174000       0.49046798      -2.27581983      -2.62424283
O        1.42861000       2.30531000       1.96280000       0.27499687       0.43753992      -0.18822633
O        4.34979000       0.70559000       4.06462000       0.90599686       0.50591489       0.37004306
O        2.83798000       3.28351000       4.31505000       1.05396681       0.23469373      -1.35407656
O        0.32583000      -0.04485000       1.79195000      -2.40082960       0.69190509       1.10923632
O        4.28457000       2.42128000       2.14294000      -1.67247449       1.00998980       0.12789034
O        5.62501000       3.44677000       4.11632000      -0.40525544      -1.10111192      -0.25317084
O        1.25966000       0.83755000       4.30385000      -0.01562696      -0.40169112      -1.05483118
Zn       7.11681000       4.20275000       1.43103000       0.00256432      -0.03196000      -0.36337431
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.00996493 magmom=10.0001669 free_energy=-91.0175526 stress="-0.0711542045989141 0.018900043538820313 -0.021253759166075584 0.018900043538820313 -0.0023842968249608854 0.010865557981558584 -0.021253759166075584 0.010865557981558584 -0.010589191896664083" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69603000       1.73766000       3.01791000       0.37130553      -0.46493125      -0.05295490
Cr       4.16168000       4.12259000       3.23725000       0.62176451      -0.75505580      -2.20899610
Cr       1.33451000       0.77071000       0.66387000       2.36004151       1.04693685       1.03357054
Cr       2.87910000       1.65867000       3.34501000      -0.11880047      -1.61699214      -1.22165572
O        2.72752000      -0.03467000       1.89883000      -1.39779028       1.49263410       1.59394618
O        1.55778000       2.35253000       2.02297000      -1.30364351      -0.59814498      -0.16756209
O        4.39959000       0.61545000       4.07327000      -0.84967251       1.64583986      -0.51763816
O        2.85755000       3.29466000       4.34107000       0.52416957       0.02578147      -1.47707448
O        0.24861000      -0.08523000       1.87440000      -1.48875187       1.02921519       0.97808671
O        4.28252000       2.40770000       2.03871000      -0.91314764       0.45280615       1.26605572
O        5.53702000       3.34365000       4.03674000       1.30369105      -0.59322412       0.79815403
O        1.18531000       0.82722000       4.20404000       0.84426064      -0.75271584      -0.01874909
Zn       7.16803000       4.24696000       1.32647000       0.04657346      -0.91214951      -0.00518265
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.45000124 magmom=9.9996946 free_energy=-91.4555369 stress="-0.06230413660646021 -0.008951283150567367 0.00036071465685938437 -0.008951283150567367 -0.07714779006591782 -0.029144918589989206 0.00036071465685938437 -0.029144918589989206 -0.07918376554930193" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70079000       1.74595000       3.06967000      -0.06724624      -2.33849731       0.57732201
Cr       4.21873000       4.04470000       3.14634000      -0.27706370       3.12609373      -0.54586641
Cr       1.36540000       0.74760000       0.77502000      -0.34309358       1.64504242      -2.16327184
Cr       2.90669000       1.68325000       3.29250000      -2.20417605      -1.74224749       0.79944302
O        2.58035000       0.04047000       1.96658000       2.46159374      -0.50632253       0.93534023
O        1.40975000       2.28080000       2.02616000       0.27809320       0.97102534      -0.58706871
O        4.39927000       0.81669000       4.11012000      -0.32048909      -0.11185536       0.30647215
O        2.89173000       3.36919000       4.23499000      -0.67649618      -1.24715758       0.23593605
O        0.01583000       0.13043000       2.06591000       0.51159053      -1.01457563      -1.38524598
O        4.14800000       2.48490000       2.17453000       0.89728294      -0.67445730      -1.72433432
O        5.61310000       3.15753000       4.07491000       0.49737481       1.77579873       0.65318096
O        1.25721000       0.70094000       4.11295000       0.28735373       0.62866191       1.49484120
Zn       7.18999000       4.23761000       1.24341000      -1.04472411      -0.51150893       1.40325163
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.89031078 magmom=9.9989268 free_energy=-91.89804292 stress="0.002354797923662225 -0.020079717355965556 0.0008038846986525694 -0.020079717355965556 -0.03859914343221454 -0.023779768145022733 0.0008038846986525694 -0.023779768145022733 -0.015086773059970493" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67611000       1.66846000       3.14690000      -0.56593189       0.52347397       0.52691302
Cr       4.27040000       4.04199000       3.05758000      -1.30792100       1.08113633       1.96432887
Cr       1.40338000       0.80816000       0.75656000       0.41822167       0.18219291      -0.88664837
Cr       2.84476000       1.64007000       3.25363000      -0.80874510       0.67467528       0.76285980
O        2.72634000       0.08211000       2.14409000       0.16512068      -0.27115104      -1.93036862
O        1.31094000       2.35878000       1.92924000       0.83370382      -0.43936434       1.21513744
O        4.36908000       0.96594000       4.30489000       0.42106235      -0.18250679      -1.14405274
O        2.81728000       3.37214000       4.22355000       0.85250538      -0.08823907      -0.71995788
O        0.02666000       0.14938000       1.99898000       0.99351041      -0.78650692      -0.27917233
O        4.17323000       2.47328000       2.05695000       0.43766599      -0.88824176       0.73251019
O        5.71647000       3.33743000       4.06986000      -0.05723650      -0.52205553      -1.03855236
O        1.32982000       0.63600000       4.22152000      -0.78880950       0.82886871      -0.07474165
Zn       7.14975000       4.19112000       1.25341000      -0.59314631      -0.11228176       0.87174465
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.3600557 magmom=10.0000196 free_energy=-91.36086214 stress="-0.04531129823486687 0.008629523487302157 -0.02193473422577607 0.008629523487302157 -0.03421928139397302 0.024012684413526057 -0.02193473422577607 0.024012684413526057 -0.01109292317043402" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.61406000       1.65019000       3.23407000       1.17781723       0.36952416      -2.23357957
Cr       4.27041000       4.04808000       3.05420000      -0.96959382       0.75396426       0.16143526
Cr       1.44228000       0.89372000       0.65603000       0.56572076      -1.35743114       2.05938135
Cr       2.74939000       1.64655000       3.25918000       1.53521981       0.31404055       0.38574517
O        2.84075000       0.10684000       2.01879000      -1.75964608       0.42088812      -0.12951521
O        1.42820000       2.30776000       2.02770000      -0.22558640       0.00442888      -0.00667171
O        4.37615000       0.98574000       4.42711000      -0.93688362       0.20259615      -1.58419047
O        2.89027000       3.43877000       4.18949000       0.60432494      -0.39689155      -1.08914410
O        0.28604000      -0.00511000       1.85190000      -1.83037784      -0.01556230       0.64011412
O        4.31552000       2.37865000       2.06369000      -1.22018407       0.23999651       1.18677711
O        5.73896000       3.43130000       3.85477000       0.70324185      -1.01648032       2.22532008
O        1.25768000       0.70553000       4.27185000       0.99067127       0.51142250      -1.12002931
Zn       7.08157000       4.13388000       1.32196000       1.36527599      -0.03049582      -0.49564272
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.97253712 magmom=10.000081 free_energy=-90.97370999 stress="-0.09078116915560475 0.011627585703190408 -0.027428055053042504 0.011627585703190408 -0.06087350065144579 0.039300369704907884 -0.027428055053042504 0.039300369704907884 -0.061797960046727954" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60969000       1.65974000       3.22152000       1.05504570      -0.09021814      -0.93908624
Cr       4.25132000       4.07871000       3.04204000       2.03313036       1.30818891      -0.09582191
Cr       1.50452000       0.91485000       0.60906000      -1.61546329      -0.37512068       1.35519716
Cr       2.77025000       1.67859000       3.29953000       1.32355307      -0.19296126      -0.20493971
O        2.66472000       0.18911000       1.83294000       2.56072584      -1.92569671       2.17269092
O        1.46286000       2.23537000       2.06850000      -1.63360984       1.63122087      -1.00052592
O        4.26209000       0.97682000       4.34170000       0.96614879      -0.42942533      -0.60264725
O        2.99131000       3.49703000       4.10541000      -1.25380196      -0.84070772       0.42676127
O        0.30198000      -0.09641000       1.78641000      -2.04010173       0.76618917       0.36341044
O        4.25254000       2.36772000       2.28722000      -0.99202226       0.52435076      -2.39526511
O        5.77689000       3.27956000       4.03950000      -0.49233381       0.79906635       0.14532948
O        1.30356000       0.84779000       4.15389000      -0.46128823      -1.66787552       0.90443930
Zn       7.06292000       4.07249000       1.36883000       0.55001737       0.49298930      -0.12954245
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.13412159 magmom=9.9998242 free_energy=-91.14288812 stress="-0.018798104384372752 -0.018519121915026263 0.02719404165830654 -0.018519121915026263 -0.06413949276621476 0.014636942079638166 0.02719404165830654 0.014636942079638166 -0.02654886368817497" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67187000       1.66328000       3.13967000      -1.26849049       0.18661219      -0.74754639
Cr       4.34057000       4.16486000       2.99510000      -1.49124545      -0.60924467       1.27029626
Cr       1.48451000       0.89626000       0.60551000      -1.55263443      -1.70060535       1.79427602
Cr       2.89849000       1.69884000       3.36319000      -1.48688884       0.29991632      -0.22851254
O        2.72405000       0.09236000       1.95365000       0.11122021       1.36348665       0.03617859
O        1.17652000       2.31162000       1.89790000       1.54590509      -1.50022144       1.33871911
O        4.28146000       0.79802000       4.23154000       0.67209873       0.34119915      -0.98042213
O        2.84119000       3.46319000       4.17988000       0.71403000      -0.66848079      -0.73279954
O        0.04255000       0.03242000       1.81325000       1.73467518       1.03386750       1.20707768
O        4.09228000       2.53161000       2.16263000       1.24644722      -0.99004959      -0.18301195
O        5.64297000       3.18621000       4.23574000      -0.42462793       0.24788431      -2.72822881
O        1.32341000       0.74815000       4.17598000      -0.26613023       0.21958212      -0.13592743
Zn       7.07460000       4.03251000       1.41487000       0.46564095       1.77605360       0.08990113
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.51790582 magmom=10.0008047 free_energy=-90.52202603 stress="-0.0513439785239937 0.00062830328874563 0.013056412694097902 0.00062830328874563 -0.10770519770400586 -0.02919085385021242 0.013056412694097902 -0.02919085385021242 -0.0431596560655543" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63792000       1.68504000       3.05433000      -0.14748197       0.17189341       0.60493862
Cr       4.36044000       4.19458000       3.01420000      -3.22081352       0.33088043       0.06879966
Cr       1.36537000       0.80661000       0.64565000       1.25392518      -0.48470590       0.66634089
Cr       2.97373000       1.71849000       3.39575000      -1.79510373      -0.83778428      -0.80553407
O        2.80074000       0.17335000       2.11072000      -0.05217229       0.22713054      -1.36286241
O        1.21109000       2.21135000       1.90054000       2.23505099       2.21036470       0.26712152
O        4.42015000       0.64191000       4.05227000      -1.45513038       1.18284968      -0.35053766
O        2.80116000       3.37645000       4.19438000       0.77542830      -0.15319180      -0.47148511
O        0.08150000       0.22593000       1.98763000      -0.40776087      -3.54258338      -2.09119432
O        4.18512000       2.60934000       2.01189000      -0.13218780      -1.28742730       0.66771334
O        5.40212000       3.17358000       3.99775000       2.34623667       0.02429458       3.47356315
O        1.27591000       0.66507000       4.21791000       0.09342987       1.41920373      -0.09472734
Zn       7.10765000       4.06842000       1.45317000       0.50657954       0.73907559      -0.57213628
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.15805505 magmom=10.0009073 free_energy=-91.16005515 stress="-0.05699139431606915 0.012804283113154263 -0.012768326378264926 0.012804283113154263 -0.03750284683345194 0.01517879199102092 -0.012768326378264926 0.01517879199102092 -0.008712813499319289" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56089000       1.70825000       3.01844000       4.26749002      -0.02381588       1.47833524
Cr       4.26557000       4.19982000       3.07161000       0.57740473      -0.23904569       0.74044380
Cr       1.32926000       0.71690000       0.67928000       2.41137535       2.13280942      -0.46811524
Cr       2.97992000       1.70052000       3.34495000      -3.21467796      -0.63522501      -0.95021220
O        2.75401000       0.25137000       2.01546000      -0.37480420      -1.55326952      -0.22244322
O        1.57678000       2.33485000       1.96430000      -1.98314646      -1.34373747       0.78042583
O        4.34532000       0.66482000       4.01201000      -0.12240249       0.09460504       0.49550769
O        2.87250000       3.30735000       4.18990000       0.29368031       0.31049108      -0.29743956
O        0.12552000      -0.05002000       1.86475000       0.19785697       1.69339399       0.94652326
O        4.26564000       2.50161000       2.05219000      -0.74832403       0.44277008      -0.15845147
O        5.47736000       3.25180000       4.17134000       0.40504399      -0.64718548      -0.99334165
O        1.24525000       0.79821000       4.18939000      -0.10601576      -0.04704635      -0.65020678
Zn       7.14955000       4.13557000       1.45307000      -1.60348047      -0.18474419      -0.70102570
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.48921851 magmom=10.0002737 free_energy=-91.49574263 stress="-0.07445794283930672 0.017570421621770804 -0.017527382927344237 0.017570421621770804 -0.028292360599648566 0.016034444390514477 -0.017527382927344237 0.016034444390514477 -0.034865919165708005" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63730000       1.73963000       3.06607000      -0.03681843      -0.48354199       0.37875443
Cr       4.22518000       4.16237000       3.17203000       1.16356047      -1.22436607      -1.38657739
Cr       1.42340000       0.74311000       0.65403000      -0.56143055       1.52721618      -0.36714631
Cr       2.89002000       1.66096000       3.21024000      -0.12461118      -0.94551136       1.23288788
O        2.63446000       0.04136000       1.91816000       1.82553846       0.26071120       1.24626888
O        1.51651000       2.25989000       2.11246000      -1.77108678       1.05470372      -2.05952913
O        4.28430000       0.73154000       4.19954000       0.93314618       0.55044583      -0.81921282
O        2.93594000       3.34095000       4.23886000      -0.30617916      -0.36997913      -0.55738065
O        0.24164000      -0.03254000       1.87877000      -2.31800360       0.76001834       0.33987402
O        4.22967000       2.49094000       2.08083000       0.05800054      -0.06225191       0.31136983
O        5.62323000       3.24781000       4.13730000      -0.03843736       0.20653738      -0.09289809
O        1.19741000       0.84658000       4.05618000       0.85157581      -0.69281051       1.94072624
Zn       7.11735000       4.18368000       1.42271000       0.32474561      -0.58117168      -0.16713690
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.60012685 magmom=10.0011672 free_energy=-91.60025761 stress="-0.04072815188591224 -0.001444627720784178 0.010656497566089064 -0.001444627720784178 -0.058656080740383754 -0.026340867381354816 0.010656497566089064 -0.026340867381354816 -0.030049487369226753" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68313000       1.73269000       3.15222000      -1.19846094      -1.58937794      -0.62546801
Cr       4.25497000       4.03423000       3.21448000      -1.07346990       1.19442910      -1.53227249
Cr       1.48527000       0.84383000       0.60669000      -1.49794324      -0.82236479       3.20209356
Cr       2.81130000       1.58789000       3.11624000      -0.08913752       0.42291947       1.38337544
O        2.69904000      -0.06826000       2.03092000      -0.77977080       1.83817098      -0.17831440
O        1.23843000       2.34094000       1.92726000       2.20406264      -0.21517580       0.47156723
O        4.41761000       0.89478000       4.29441000      -0.66347440       0.88158960      -2.37457118
O        2.90329000       3.35074000       4.25234000       0.22355835      -0.67133002      -1.27537777
O        0.13316000       0.16166000       1.97872000      -0.10066223      -1.02364990      -0.30973456
O        4.17352000       2.52210000       2.13077000       0.22786113      -1.15828627      -0.00560759
O        5.71549000       3.32349000       4.03057000       0.49456833       0.50322583       1.47690785
O        1.28040000       0.72426000       4.18910000       0.76555843       0.69393523       0.20752969
Zn       7.09562000       4.19002000       1.38098000       1.48731016      -0.05408548      -0.44012777
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.35470883 magmom=10.0002312 free_energy=-91.35472348 stress="-0.018442396641168115 -0.012000579724100293 0.015151339537009928 -0.012000579724100293 -0.05753548249503954 -0.016925200366773446 0.015151339537009928 -0.016925200366773446 -0.04391547659387741" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67721000       1.68204000       3.17229000       0.95497462       1.08338833      -0.85138088
Cr       4.25787000       3.96622000       3.17762000      -0.57133803       2.40790974       0.71228924
Cr       1.44065000       0.89601000       0.68145000      -0.71524718      -1.94378792      -0.59561239
Cr       2.74093000       1.56997000       3.12695000       0.86916234       2.20577733       2.49160732
O        2.63956000       0.10613000       2.04016000       0.25691691      -2.31394730      -1.36091548
O        1.39263000       2.35288000       1.81978000      -0.17282609       0.59221180       2.53705593
O        4.42581000       1.01676000       4.15334000      -1.02024661      -1.49106607       1.00031387
O        2.84499000       3.33512000       4.16939000       0.51314580       0.33382441      -0.42038111
O        0.06379000       0.20094000       1.99533000       0.93791897      -0.94866237      -0.09807155
O        4.18540000       2.38536000       2.17886000       0.81940385       0.47151183      -0.82588470
O        5.78253000       3.43631000       4.11572000      -0.38100807      -1.13968177      -1.59255373
O        1.42556000       0.67038000       4.36669000      -1.18394060       0.20855100      -1.56863066
Zn       7.14071000       4.19494000       1.32510000      -0.30691591       0.53397099       0.57216414
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.2833133 magmom=9.9990492 free_energy=-91.28836288 stress="-0.051436690593357086 0.0063933842105905235 -0.027214517578110952 0.0063933842105905235 -0.032629993155121696 0.014988741283722521 -0.027214517578110952 0.014988741283722521 -0.04139578798552395" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75161000       1.67519000       3.14257000      -1.68507074      -1.20005066      -0.19853890
Cr       4.24157000       4.01106000       3.15868000       0.52449879       0.31337327      -1.49775939
Cr       1.34781000       0.87032000       0.73958000       0.92540146       0.38064457      -1.96074363
Cr       2.68904000       1.66056000       3.28525000       4.20278219      -1.21247391       0.68237492
O        2.60922000      -0.03376000       1.81805000       1.00648193       0.15219378       1.72500513
O        1.56401000       2.38879000       2.06389000      -2.26636716       0.24043643      -1.91384573
O        4.26719000       0.84560000       4.18078000       0.97869741       0.53397184       0.19550579
O        2.83179000       3.45069000       4.08690000      -0.43378265      -0.63047502       0.53768762
O        0.23354000       0.07740000       1.97881000      -1.91983411      -0.80130588       0.20821809
O        4.32039000       2.30498000       2.15614000      -1.33412017       0.86403549      -0.01118389
O        5.71476000       3.32925000       3.93540000       0.51071630       0.74800277       2.18069156
O        1.32197000       0.66035000       4.25224000      -0.29338076       0.38825322      -0.09681306
Zn       7.18449000       4.23072000       1.28150000      -0.21602251       0.22339410       0.14940149
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.9853047 magmom=10.0000537 free_energy=-90.99189849 stress="-0.06714844067958078 0.003237388089841237 -0.033052314783845835 0.003237388089841237 -0.04318422154696817 0.0076766083403830435 -0.033052314783845835 0.0076766083403830435 -0.04367721281256634" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76435000       1.63245000       3.10071000      -3.02529197       0.50493459      -1.28661828
Cr       4.26724000       4.05299000       3.05940000       0.66512153      -0.39465028       0.71566119
Cr       1.31063000       0.84751000       0.69064000       2.42683556      -0.55860747       1.13317856
Cr       2.80259000       1.71280000       3.47720000       0.28489295      -0.71098381      -1.54764883
O        2.66625000      -0.12992000       1.85099000      -0.35320399       1.71465407       0.63684553
O        1.38882000       2.40035000       2.04075000       0.92761193      -1.41941433      -0.45718877
O        4.31145000       0.71592000       4.29396000      -1.12233384       1.89662951      -1.29429054
O        2.75050000       3.50472000       4.15862000       0.87888804      -1.13170800      -0.51994916
O        0.18833000      -0.07575000       1.91503000      -0.32006777       1.51006964       0.17497876
O        4.25602000       2.40299000       2.19416000      -1.17850114      -0.92811826      -0.05633629
O        5.64911000       3.23392000       4.01833000      -0.29859778       0.84838639       0.70488534
O        1.15920000       0.69879000       4.15112000       2.31660544      -0.43607247       1.56415533
Zn       7.21389000       4.27459000       1.24313000      -1.20195896      -0.89511959       0.23232716
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.78176392 magmom=9.9999134 free_energy=-90.7847324 stress="-0.06524799271368821 -0.007931165412746485 0.016588399627707265 -0.007931165412746485 -0.09439822061844931 -0.007727949415350751 0.016588399627707265 -0.007727949415350751 -0.0675065975722419" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65259000       1.63002000       3.02532000       0.31324654      -0.73028350       1.47616895
Cr       4.32645000       4.05154000       2.96839000      -1.25409354       1.52293378       2.23866319
Cr       1.40285000       0.80424000       0.65562000       0.74484664       0.57494762       0.95885806
Cr       2.93711000       1.73075000       3.57792000      -4.60495760      -1.57914529      -1.65023467
O        2.65356000       0.08640000       2.06441000       1.32111799       0.35403321      -1.03002327
O        1.26794000       2.16500000       1.91952000       1.53320216       3.05158849       0.48229365
O        4.25737000       0.87574000       4.24835000       1.74674093      -1.42946556       0.48349580
O        2.78957000       3.35977000       4.22704000       0.34912963       0.50467521      -0.65212617
O        0.11666000       0.07209000       1.91143000      -0.29228574      -1.23162438       0.04359736
O        4.04190000       2.39591000       2.25188000       1.21608914      -0.13746329      -1.78441560
O        5.54239000       3.18992000       4.08708000       0.35399233       0.33216633      -1.01685947
O        1.30813000       0.70913000       4.26659000      -0.53026379      -0.26469209      -0.81464141
Zn       7.17134000       4.27262000       1.23674000      -0.89676468      -0.96767053       1.26522360
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.24094696 magmom=10.0012414 free_energy=-91.24402205 stress="-0.0357437134374143 0.009236960206428698 -0.0060577378511201905 0.009236960206428698 -0.05723667742337338 -0.01091281920670503 -0.0060577378511201905 -0.01091281920670503 0.0007643930538622425" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.54815000       1.63874000       3.00505000       2.06271886      -0.34667149       0.09695581
Cr       4.30877000       4.11492000       2.99041000      -1.42265226       0.68528652      -0.23478539
Cr       1.53617000       0.80827000       0.66024000      -0.73527386       0.96791256       1.86850888
Cr       2.88013000       1.65733000       3.55200000      -0.66463905      -0.29076779      -2.01452898
O        2.79022000       0.28731000       2.09399000      -0.40513850      -1.71724320      -0.49506599
O        1.33441000       2.33597000       1.91767000       0.01490780       0.02876732       0.80532131
O        4.41190000       0.79848000       4.30608000      -0.67813837       0.23615744      -1.42005727
O        2.89816000       3.31938000       4.29292000       0.55333384       0.72682870      -0.16939318
O        0.11086000       0.08284000       1.95299000       0.09835447      -0.43944921      -0.94531484
O        4.09773000       2.37562000       2.07057000       0.36258349       0.58389129       0.93356892
O        5.53792000       3.18162000       3.92922000       1.47453371       0.19152475       2.23898887
O        1.36689000       0.69402000       4.24397000      -1.07657071      -0.19206267      -0.50878675
Zn       7.06812000       4.21631000       1.29362000       0.41598057      -0.43417421      -0.15541138
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.24113274 magmom=10.0001074 free_energy=-91.24364377 stress="-0.03875314560450738 0.012967342913558512 0.0012176811499258148 0.012967342913558512 -0.03530957183843585 8.030753808887435e-05 0.0012176811499258148 8.030753808887435e-05 -0.016498214664249333" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.51093000       1.65889000       2.98869000       2.52886186       0.37834982       0.71745362
Cr       4.24226000       4.16721000       3.03464000       0.49004993      -2.16489372       0.56693831
Cr       1.61484000       0.86858000       0.73013000      -2.27380396      -0.32117672       0.18635733
Cr       2.80389000       1.57702000       3.39164000       0.92236583       2.02918036       0.46707965
O        2.79987000       0.19484000       2.04381000      -0.35435588      -0.07402377       0.74327960
O        1.41930000       2.42272000       2.11432000       0.07374232      -2.04724698       0.13064252
O        4.50556000       0.70201000       4.23892000      -1.22053339       1.22510293      -0.78500817
O        3.07185000       3.41375000       4.35178000      -0.26807096      -0.95357070      -0.79028664
O        0.16132000      -0.00185000       1.86118000      -0.36839162       1.20177919      -0.38008576
O        4.28078000       2.50134000       2.03164000      -0.85753799      -0.31136358       0.16898217
O        5.69278000       3.28892000       4.06143000      -0.57846236      -0.41610768      -0.10174264
O        1.27234000       0.68758000       4.14354000       0.30638029       1.54161152       0.11776903
Zn       6.98824000       4.14180000       1.33379000       1.59975591      -0.08764067      -1.04137901
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.19884297 magmom=10.0000191 free_energy=-91.1988432 stress="-0.09193093510904887 -0.0018455761066614113 0.012520988840782865 -0.0018455761066614113 -0.05467082884798515 0.0021422307849469275 0.012520988840782865 0.0021422307849469275 -0.06049252776613729" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58346000       1.70325000       3.04694000       1.49280410      -0.41071889       1.58561918
Cr       4.21836000       4.09727000       3.10857000       0.21635269       2.08441955       0.28803143
Cr       1.55954000       0.91498000       0.77263000      -0.52109029      -0.55450297      -2.00294460
Cr       2.82781000       1.61086000       3.24139000       1.73457979       0.44135697       2.34594822
O        2.71666000       0.06071000       2.09599000       0.90143040      -0.14344270      -0.52070201
O        1.44444000       2.19791000       2.21056000      -0.90466376       3.41343913      -3.10380221
O        4.41263000       0.81883000       4.06748000       0.07476947      -0.49036592       0.72102816
O        3.15581000       3.37905000       4.30351000      -1.62951921      -0.42533175       0.11415670
O        0.20810000       0.12542000       1.81244000      -1.77040979      -1.19321075       1.12724687
O        4.27220000       2.60985000       2.09314000      -1.08823010      -1.69129489      -1.14561960
O        5.69404000       3.30275000       4.07645000      -0.13547147      -0.18445820      -0.33154903
O        1.23914000       0.84553000       4.14374000       0.32216427      -0.88820227       0.90254367
Zn       6.98939000       4.06635000       1.32498000       1.30728390       0.04231269       0.02004322
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.26287268 magmom=10.0003704 free_energy=-91.26681446 stress="-0.015553910540497635 0.0018492579354457148 0.0017778272339149092 0.0018492579354457148 -0.07264921595964909 0.004186834505580623 0.0017778272339149092 0.004186834505580623 -0.014222044395219277" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68755000       1.73046000       3.15275000      -0.12240210      -1.45432986      -1.40667044
Cr       4.20898000       4.07272000       3.18080000      -0.56939531       2.14228109      -1.06663759
Cr       1.43865000       0.89199000       0.69838000       0.05284223      -1.62688187       0.77198579
Cr       2.95398000       1.69129000       3.18956000      -3.32750851      -1.86007414       0.80080728
O        2.71841000       0.01938000       2.05104000      -0.41647171       0.93690860      -0.15998042
O        1.35592000       2.39408000       1.86771000       0.44942865      -3.71843099       2.91879649
O        4.38520000       0.84586000       4.16629000       0.51440624       0.42442721      -0.72160555
O        2.90546000       3.30454000       4.33176000       0.57806563       0.81329838      -1.21793237
O        0.06723000       0.16232000       1.94355000       0.47313357      -0.60411742       0.17343967
O        4.15135000       2.49581000       2.05612000       1.40025023       0.51782984       0.52334306
O        5.64407000       3.27899000       4.03568000       0.66510511       1.04895169       0.85170305
O        1.29287000       0.89337000       4.27545000      -0.12503874      -1.08241846      -0.78717236
Zn       7.06219000       4.00528000       1.30219000       0.42758471       4.46255594      -0.68007660
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.38351297 magmom=9.9985737 free_energy=-91.38635903 stress="-0.02387512496649708 0.009949885576310614 -0.0053404059508293635 0.009949885576310614 -0.0509260587258221 -0.01284594898764859 -0.0053404059508293635 -0.01284594898764859 -0.021479051880570296" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75411000       1.70559000       3.18612000      -0.54008011       0.44949748      -1.00976485
Cr       4.16717000       4.10937000       3.20114000       1.45347006       0.72602278      -1.81449659
Cr       1.32208000       0.76449000       0.62743000       0.45183837       0.55128518       2.36732670
Cr       2.96943000       1.72534000       3.19303000      -2.43076819      -2.27487259       0.02359738
O        2.63671000       0.16822000       1.97238000       0.74216572      -1.49711542       0.26606318
O        1.39449000       2.15801000       1.94299000       0.71310182       2.60897514       0.44417481
O        4.41067000       0.87056000       4.28030000      -0.94199019       0.74932368      -0.84650985
O        2.70247000       3.38648000       4.23863000       0.94996221      -0.94485578      -0.96419039
O        0.05297000       0.08556000       2.07780000      -0.11610572      -0.68769070      -1.24947953
O        4.27736000       2.46646000       2.07126000       0.13419220       0.50834258       0.98508831
O        5.61461000       3.38134000       4.06933000       0.39275678      -0.43291159       0.09866305
O        1.30557000       0.72382000       4.25389000      -0.26055850       0.19126661       0.38698876
Zn       7.15368000       4.10787000       1.26933000      -0.54798444       0.05273264       1.31253901
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.04342443 magmom=9.9998261 free_energy=-91.0463357 stress="-0.05629902609299141 0.008153028405493508 -0.02643229773809467 0.008153028405493508 -0.058902817089465306 -0.0122849048316359 -0.02643229773809467 -0.0122849048316359 -0.0612598945495735" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74952000       1.70117000       3.17594000       0.27892971      -0.11719617       0.72092781
Cr       4.16608000       4.11880000       3.13819000       2.47653251      -1.01268017       0.37721555
Cr       1.25091000       0.65121000       0.65513000       1.85643819       2.88755475       0.44269678
Cr       2.89644000       1.68189000       3.21199000       0.13363668      -1.63947728       0.48021873
O        2.67218000       0.08752000       1.96877000       0.13179940      -0.53784243       0.22504171
O        1.49691000       2.24361000       2.13459000      -1.06415037       1.05325384      -2.40318084
O        4.34072000       0.98642000       4.25350000       0.17897039      -0.93329376      -0.01710122
O        2.70507000       3.37026000       4.05663000       0.70587124       0.08858357       0.15220891
O        0.11542000      -0.01326000       1.98064000      -0.34010045       0.90785935       0.38184012
O        4.47013000       2.54720000       2.19775000      -2.49065493      -0.88805942      -1.67652596
O        5.63339000       3.37511000       4.07437000       0.05232514       0.24050290       0.29545699
O        1.26046000       0.62664000       4.22643000       0.09099269       1.17474529       0.67831219
Zn       7.19955000       4.23267000       1.29379000      -2.01059019      -1.22395046       0.34288925
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.45972619 magmom=10.0003542 free_energy=-91.46673257 stress="-0.05757781042513138 -0.004043759455661632 0.002600633972501417 -0.004043759455661632 -0.025665576938369968 0.004011536316633288 0.002600633972501417 0.004011536316633288 -0.023835477970544607" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73509000       1.72933000       3.18366000      -0.40991179      -0.61684831      -0.63727577
Cr       4.28926000       4.07515000       3.05929000      -1.62014229      -0.34355087       1.92671948
Cr       1.30231000       0.69687000       0.66054000       2.51415032       1.90160527      -1.13215506
Cr       2.81549000       1.56141000       3.22855000       0.26069509       1.30462854       0.01554116
O        2.70534000      -0.06714000       2.00295000      -0.57544321       2.07135934      -0.30609102
O        1.41035000       2.48585000       1.96938000      -0.03068945      -2.95151725       0.95937544
O        4.39421000       0.87679000       4.30763000      -0.51597624       0.34095136      -1.51725048
O        2.82175000       3.37940000       4.09676000       0.57751216      -0.25004489       0.14846383
O        0.16606000       0.07463000       1.92611000      -1.02260820      -0.15017946       1.43971176
O        4.27802000       2.43880000       2.15888000      -0.53396480      -0.86481250      -0.24263577
O        5.66116000       3.27447000       4.09076000      -0.00169716       1.01490713       0.43240845
O        1.23818000       0.76183000       4.28007000       0.90513580      -0.61834605      -0.68637707
Zn       7.14128000       4.30420000       1.34763000       0.45293978      -0.83815231      -0.40043496
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.70329452 magmom=10.0001035 free_energy=-90.70803604 stress="-0.07203046506968479 -0.014913305705378074 0.028875422228355613 -0.014913305705378074 -0.03532094403658396 0.014743836199660017 0.028875422228355613 0.014743836199660017 -0.03973036961943416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72011000       1.74349000       3.15405000      -2.22659829      -1.26153794      -0.83836409
Cr       4.36496000       3.99150000       3.06792000      -3.34977467       0.59243185      -1.00867990
Cr       1.48492000       0.86764000       0.59346000      -2.19366199      -1.51467690       0.80083913
Cr       2.72123000       1.50092000       3.24876000       2.46923240       2.74282242       0.64587875
O        2.62669000       0.11613000       1.97008000       0.94787821      -0.98147744      -0.22609522
O        1.30899000       2.27235000       1.90876000       1.05230323       1.82814687       0.70630859
O        4.38881000       0.71897000       4.17720000      -0.30480702       0.89106632      -0.27801837
O        3.01871000       3.39739000       4.26650000      -0.55279426      -0.66679091      -0.05147669
O        0.16050000       0.17563000       2.06563000      -0.33163883      -1.71806572      -1.63053684
O        3.99338000       2.23085000       2.10333000       2.59870434       1.77621652       0.66877009
O        5.66222000       3.30489000       4.14602000       1.27683587      -0.21810251       0.48370476
O        1.28811000       0.79369000       4.21540000      -0.74016960      -0.83557783       0.49494166
Zn       7.07845000       4.32431000       1.39659000       1.35449059      -0.63445475       0.23272813
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.21395503 magmom=10.0006414 free_energy=-91.21472682 stress="-0.08159599303397849 -0.00333016777971449 0.008422017688201184 -0.00333016777971449 -0.04749667591080106 -0.007684883701431178 0.008422017688201184 -0.007684883701431178 -0.03169998269893616" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63278000       1.68682000       3.07957000       1.17864747      -1.50096990       1.02898819
Cr       4.26641000       3.92893000       3.09085000      -0.04102569       4.00170950       1.25835783
Cr       1.54130000       0.95586000       0.57891000      -3.20697978      -2.57441493       2.82891120
Cr       2.72194000       1.58492000       3.29271000       1.24588361       0.71471463      -0.46251929
O        2.67019000       0.16591000       1.92227000      -0.10716811      -0.72842750       1.09116479
O        1.36024000       2.32271000       1.98781000      -0.05592125       1.00299897      -0.02222250
O        4.32350000       0.73548000       3.99207000       0.80129616       0.18544251       0.82442300
O        3.08833000       3.29466000       4.31285000      -0.93900787      -0.29533372      -0.79955004
O        0.17108000       0.02737000       1.97134000       0.66120811       0.45060019      -0.37552556
O        4.19946000       2.40386000       2.20687000      -1.12964671      -0.97958051      -2.39976970
O        5.73671000       3.31488000       4.11128000      -0.22694698      -0.50225808      -0.92007118
O        1.27463000       0.66050000       4.20939000       1.29436825       1.13703807      -1.53602694
Zn       7.08867000       4.30286000       1.44824000       0.52529280      -0.91151922      -0.51615981
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.36118436 magmom=9.9998392 free_energy=-91.36176159 stress="-0.041186677650464444 -0.004552810186655796 -0.008453424156967952 -0.004552810186655796 -0.029580853655407427 -0.010832212288389424 -0.008453424156967952 -0.010832212288389424 -0.008808540766843276" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62006000       1.59276000       3.03108000       1.00190382       0.83867131       0.07731824
Cr       4.18050000       4.02228000       3.13038000       2.19715518       0.02990586      -0.25758988
Cr       1.44566000       0.90363000       0.66386000       1.44799720      -0.18133758       0.74189669
Cr       2.77541000       1.70454000       3.31007000       0.35271573      -1.56137168      -1.55504964
O        2.65482000       0.12916000       2.03812000       0.85378767       0.09700350      -0.24826401
O        1.45075000       2.46308000       2.00782000      -0.35611803      -2.11440676      -0.03487804
O        4.36424000       0.74038000       4.07586000       0.09641024       0.60642309      -0.48664467
O        2.93532000       3.26219000       4.32404000       0.49097266       1.55549257      -0.81033617
O        0.28652000      -0.01554000       1.80953000      -2.07438436       0.53200195       1.09858644
O        4.36407000       2.50380000       2.00164000      -1.48973888      -0.94890798       0.55943535
O        5.70926000       3.18942000       3.95804000      -0.58426734       0.37163029       0.98933860
O        1.35651000       0.67489000       4.12236000      -1.40430633       0.24959144       0.97952586
Zn       7.12788000       4.24445000       1.46612000      -0.53212757       0.52530398      -1.05333876
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.1520921 magmom=10.0001867 free_energy=-91.15414984 stress="-0.05253761346734039 -0.004972683358730983 -0.0038106040936682233 -0.004972683358730983 -0.06342557206911405 -0.02624147795204178 -0.0038106040936682233 -0.02624147795204178 -0.008026258836294212" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66662000       1.56933000       2.99583000      -0.34246804       1.40849443       1.07221069
Cr       4.20853000       4.09181000       3.14363000       0.94008715       0.15735984      -0.87625698
Cr       1.41017000       0.81045000       0.73925000       1.00664825       1.50641880      -1.27311090
Cr       2.89068000       1.77824000       3.23683000      -0.43082662      -1.87811714       0.75387478
O        2.71411000       0.13955000       2.12784000       0.22270507      -0.63305890      -0.85669312
O        1.48247000       2.23292000       1.98738000      -0.55361536       2.07157162       0.10293485
O        4.44328000       0.77551000       4.24134000      -1.05506260       0.68676485      -0.61157100
O        2.78784000       3.50871000       4.29087000       0.67655268      -2.23415837      -1.83511076
O        0.10472000       0.06000000       1.85845000       0.41831397      -0.81045457       0.49564412
O        4.27993000       2.45080000       1.92570000      -0.73183752       0.30254334       1.85571367
O        5.48603000       3.13488000       3.98144000       0.91523109       0.81574147       1.97201345
O        1.27858000       0.77194000       4.16775000       0.14263532      -0.42275334       0.26507705
Zn       7.13836000       4.19223000       1.42236000      -1.20836341      -0.97035202      -1.06472584
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.22702904 magmom=10.000364 free_energy=-91.22846994 stress="-0.05785357880438746 -0.014527268297285593 0.01829794045762673 -0.014527268297285593 -0.06245075261430254 -4.9849323079075107e-05 0.01829794045762673 -4.9849323079075107e-05 -0.06554307622312298" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65532000       1.62581000       3.04885000       0.94794483       0.47408873       1.44141719
Cr       4.26758000       4.11475000       3.12552000       0.12868405       1.89596953       0.61785265
Cr       1.43826000       0.78465000       0.71366000      -0.24419063       0.80338202       0.34935376
Cr       3.01357000       1.77797000       3.19590000      -4.70231198      -3.15843166       2.82713439
O        2.77605000       0.07551000       2.09515000      -0.98359477       0.14924969      -0.18323790
O        1.43077000       2.27714000       2.03207000       0.21273850      -0.02444757       0.06768105
O        4.40504000       0.94036000       4.27751000      -1.11612371      -0.18193089      -0.44001601
O        2.77561000       3.46368000       4.03753000      -0.05312274      -0.31797157       0.33877199
O        0.00205000       0.04459000       2.03641000       1.57945029      -0.34839231      -1.58225247
O        4.18732000       2.48643000       2.12427000       2.05524454       1.24497992      -2.54879544
O        5.37570000       3.22013000       4.21694000       1.05586927       0.48776630      -2.34456934
O        1.21049000       0.80183000       4.23735000       0.71157637      -0.79172474      -0.28593103
Zn       7.08163000       4.09221000       1.33090000       0.40783598      -0.23253746       1.74259116
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.26839339 magmom=9.9994121 free_energy=-91.27333088 stress="-0.0427319153089467 0.01244666536205145 -0.01665493588757777 0.01244666536205145 -0.057079351135667256 0.009702931829224706 -0.01665493588757777 0.009702931829224706 -0.029278779225087544" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63230000       1.73299000       3.18454000       1.93890394      -1.49242001      -2.04430664
Cr       4.30330000       4.17702000       3.11584000      -1.84880411      -0.57418676      -0.80328554
Cr       1.43084000       0.81980000       0.67376000      -0.82965451      -0.09861963       0.88517436
Cr       2.96714000       1.66416000       3.25262000      -2.26246721       0.76559766      -0.73521653
O        2.67737000       0.08571000       1.99099000       1.57203066       0.40969786       0.00030813
O        1.41588000       2.29040000       2.10510000       0.59665930      -0.47115518      -0.67730629
O        4.27378000       0.96591000       4.30552000       0.69388101      -0.58236665      -0.28777929
O        2.78426000       3.35589000       4.00151000       0.70486826       1.09755083       0.54870789
O        0.21993000       0.08967000       1.98095000      -1.99312689      -0.33020937      -0.37016820
O        4.39563000       2.64644000       1.99562000      -1.26476033      -1.49781378       1.14400299
O        5.54588000       3.35194000       4.08087000       1.03125857       0.61249523       1.79166274
O        1.22671000       0.71487000       4.24229000       0.87036541       0.91172470       0.04635118
Zn       7.02225000       3.97325000       1.30404000       0.79084590       1.24970509       0.50185520
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.96038188 magmom=9.9997735 free_energy=-90.96139876 stress="-0.016159675546302918 0.013045765041536674 -0.02541833992039238 0.013045765041536674 -0.03484769984480353 0.015809279171326678 -0.02541833992039238 0.015809279171326678 0.0022461101811628685" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.61645000       1.81201000       3.24239000       1.47838302      -0.99588821      -0.80719829
Cr       4.26565000       4.20248000       3.06586000       0.75505085      -0.40646644      -0.53766004
Cr       1.37834000       0.85799000       0.64633000       1.33442628      -1.86771446       0.59956529
Cr       2.85019000       1.58715000       3.26593000       0.68141535       1.02304486       0.11795097
O        2.79842000       0.16458000       1.86612000      -0.28822618      -0.44066770       1.07635018
O        1.46624000       2.16779000       2.07237000      -0.39772677       1.58158643      -0.28514708
O        4.32641000       0.82444000       4.34261000      -0.03106817       1.99395347      -1.72654998
O        2.90852000       3.46057000       4.20519000       0.37504895      -0.63145089      -0.45493349
O        0.17001000       0.12975000       1.84595000      -1.41263874      -0.98230270       1.40552079
O        4.44857000       2.56223000       2.05390000      -1.60959758      -0.45892511       0.68830443
O        5.90833000       3.45655000       4.03803000      -1.45010198      -0.87832756       0.58607596
O        1.33303000       0.76658000       4.22461000      -0.46600319       0.54713572      -0.31146543
Zn       6.99886000       3.91330000       1.32224000       1.03103815       1.51602258      -0.35081330
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.11386798 magmom=10.0004299 free_energy=-91.11720831 stress="-0.031093661824328128 0.008107784910451242 0.008490023037040688 0.008107784910451242 -0.07924213066260216 0.017365624631388955 0.008490023037040688 0.017365624631388955 -0.046439453225106" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66852000       1.83432000       3.24840000       0.82792049      -1.15257467      -1.52311492
Cr       4.25288000       4.19713000       2.98900000       0.41901795       0.05230390       0.88909376
Cr       1.36742000       0.82095000       0.64718000       0.56159098      -0.22246828       1.15902267
Cr       2.80181000       1.57024000       3.25743000       1.63437800       1.69376831       0.25521454
O        2.84570000       0.17227000       1.95780000      -1.43391656      -0.83706572      -0.14076257
O        1.43908000       2.25286000       1.99201000      -0.80545701      -0.70738977       0.63784998
O        4.42766000       0.92922000       4.17483000      -0.78771682      -0.35608992       0.66402391
O        3.17521000       3.48499000       4.30254000      -1.09199743      -1.51315554      -0.46693110
O        0.00278000       0.02201000       1.94251000       1.36665736       0.74850143      -0.27341207
O        4.18225000       2.45122000       2.29449000       0.55703637       0.83612603      -1.53843925
O        5.92465000       3.37749000       4.07711000      -1.01068566       0.53745744      -0.05846563
O        1.32025000       0.87173000       4.16836000      -0.83720520      -1.15214298       0.95109209
Zn       7.02503000       3.93555000       1.32084000       0.60037752       2.07272978      -0.55517141
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.9773913 magmom=10.0003424 free_energy=-90.97740174 stress="-0.08118843585737086 -0.008508071733810185 0.02588600765456882 -0.008508071733810185 -0.05841266375068553 0.01025502572980748 0.02588600765456882 0.01025502572980748 -0.07154662713325745" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.77393000       1.81840000       3.17736000      -4.40358645      -1.64769904       0.74470254
Cr       4.24993000       4.17840000       2.97744000      -1.31469736      -2.48258847       3.22612627
Cr       1.39726000       0.74370000       0.69748000      -0.45864673       0.39584131      -1.11440541
Cr       2.81865000       1.63489000       3.27661000       0.37082745       0.31404107       1.61992700
O        2.64703000       0.06809000       2.05171000       2.42582263       0.43253815      -0.59943265
O        1.29736000       2.24306000       1.98128000       1.55058941       1.22831779      -0.38813916
O        4.43460000       0.92200000       4.15030000      -0.24228532      -0.50060669      -0.33156140
O        3.24454000       3.28917000       4.34176000      -1.57551821       0.34176110      -0.12090566
O        0.12517000       0.02706000       2.00574000      -1.90396187       0.34221645      -1.11361685
O        4.02576000       2.53464000       2.20039000       1.87751633      -0.08938002      -1.77242743
O        5.67641000       3.34079000       4.08966000       1.07829519       0.81861094      -0.41951918
O        1.11153000       0.73134000       4.25342000       2.58645794       0.37751052      -0.39103124
Zn       7.09123000       4.07236000       1.29099000       0.00918699       0.46943689       0.66028316
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.14476203 magmom=10.0027024 free_energy=-91.15752563 stress="-0.03756921161410072 -0.011061753529489526 0.0004357443061748115 -0.011061753529489526 -0.0161670997839591 -0.026319973679895557 0.0004357443061748115 -0.026319973679895557 0.010997596901146843" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70678000       1.73802000       3.12166000      -1.01268944      -0.69137734      -0.78421611
Cr       4.19344000       4.05330000       3.11250000       0.34652659       1.27083021      -1.60984116
Cr       1.42352000       0.68877000       0.69266000      -0.27627356       1.81559312       0.32324729
Cr       2.83475000       1.70732000       3.34918000      -0.06036909      -3.26895012      -2.05664327
O        2.72594000       0.07080000       1.99480000      -0.79232697       0.66193729       0.86721475
O        1.40004000       2.33948000       1.93497000       0.50260496      -0.28495585       0.82967876
O        4.40115000       0.73542000       4.17840000      -0.20397853       0.96519226      -0.56121400
O        2.92590000       3.18915000       4.38632000       0.01770276       1.48325814      -0.58223825
O        0.08824000       0.12851000       1.90316000       0.32437697      -0.42100600       1.13607757
O        4.23308000       2.58037000       1.92428000      -0.51275385      -0.83519958       2.59625328
O        5.58777000       3.40773000       4.02478000       1.44860665      -0.93257479       1.02471505
O        1.20078000       0.62517000       4.27365000       0.81260915       0.98789081      -1.35480494
Zn       7.15573000       4.24130000       1.28508000      -0.59403564      -0.75063814       0.17177103
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.0227437 magmom=9.9985977 free_energy=-91.03322018 stress="-0.0395288309527179 0.021894398111042514 -0.02810150707823885 0.021894398111042514 -0.045438933619970596 -0.028974608184471146 -0.02810150707823885 -0.028974608184471146 -0.02968468660231246" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59823000       1.66816000       3.07601000       3.99372204      -0.50744977       1.87651494
Cr       4.15139000       3.97365000       3.17212000       0.97249906       3.56091150      -0.82944445
Cr       1.44433000       0.73903000       0.67615000       0.32641663       2.65194762       1.54213132
Cr       2.86650000       1.67636000       3.29812000      -1.64018347      -1.47141941      -0.51961803
O        2.67291000       0.14741000       2.06042000       0.85551881      -1.23844898      -0.55805767
O        1.53946000       2.35960000       2.01416000      -1.07878710       0.07554214      -0.52154963
O        4.41172000       0.72958000       4.13786000      -0.23549773       0.76027114      -0.16686988
O        2.66654000       3.31604000       4.33599000       1.72088599      -0.99913789      -1.28570211
O        0.15278000       0.16757000       1.96759000      -0.49174832      -1.25364029      -0.64028844
O        4.34428000       2.45186000       2.10644000      -2.40026584       0.05472305      -1.17673162
O        5.66637000       3.25500000       4.03144000      -0.17226753      -0.21508991       0.72233873
O        1.36516000       0.72018000       4.09790000      -1.21800220      -0.46664441       1.23019662
Zn       7.17097000       4.32756000       1.29554000      -0.63229033      -0.95156480       0.32708021
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-92.02764123 magmom=10.0000124 free_energy=-92.0280378 stress="-0.05893125490300501 -0.011125869644196472 0.0006450114279435628 -0.011125869644196472 -0.038997461508832924 -0.01774039224577356 0.0006450114279435628 -0.01774039224577356 -0.047863554738246744" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65947000       1.60859000       3.08357000       0.48171784       0.21264415      -0.04949800
Cr       4.15263000       4.00280000       3.19758000       2.00519244       0.43723193      -1.00814350
Cr       1.47581000       0.89809000       0.69632000       0.31051151      -0.92808847       1.15098471
Cr       2.86158000       1.63022000       3.20567000      -1.77071722      -1.27601970       1.14499190
O        2.69247000       0.02630000       2.04471000       0.06748061       0.01019121      -0.11102053
O        1.45350000       2.33672000       2.01184000      -0.60077763       0.39988630      -0.00457299
O        4.42279000       0.81151000       4.21346000      -0.75725207       0.45678286      -1.05567903
O        2.77475000       3.39047000       4.16706000       0.43054157      -0.12740712      -0.03611361
O        0.23011000       0.01872000       1.94243000      -0.78484267       0.43439952      -0.33898433
O        4.15850000       2.39673000       2.13562000       1.16585932       0.34300107      -0.58384127
O        5.60700000       3.14631000       4.12166000      -0.41255423       1.24900759      -0.83140248
O        1.30053000       0.70832000       4.12101000      -0.16941515      -0.12095946       1.24184876
Zn       7.14411000       4.33834000       1.32528000       0.03425569      -1.09066989       0.48143036
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.90267895 magmom=9.9994766 free_energy=-90.90720938 stress="-0.08936701209539957 -0.01859406181768197 0.024710780007656946 -0.01859406181768197 -0.030023351923573395 0.007853088290426764 0.024710780007656946 0.007853088290426764 -0.03904970785852576" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75448000       1.57786000       3.10335000      -3.58349598       0.14076970      -0.60139008
Cr       4.26048000       4.02860000       3.15620000      -2.01947579      -0.41067505      -1.62197581
Cr       1.48085000       1.01339000       0.74906000      -2.21915432      -3.59713246      -1.14880111
Cr       2.80802000       1.56734000       3.15007000       1.13581988       1.51641169       1.74645825
O        2.67210000      -0.04386000       1.99833000      -0.23128382       1.47037780       0.04737892
O        1.28640000       2.35860000       1.96971000       1.71001758       0.93929710       1.09691314
O        4.33412000       0.88238000       4.27845000       0.28383061      -0.40429945      -0.80110413
O        2.90887000       3.43542000       4.12307000      -1.24415218      -0.48273967       0.05400973
O        0.23263000      -0.03332000       1.83757000      -0.43457066       1.05601537       0.85662699
O        4.11330000       2.41842000       2.02451000       0.91620310      -0.43798207       1.21313914
O        5.45114000       3.20919000       4.06712000       2.78759464      -0.34825876       1.71563438
O        1.23508000       0.67676000       4.33102000       2.09080619       1.10979874      -1.98957385
Zn       7.12073000       4.28381000       1.37607000       0.80786075      -0.55158293      -0.56731555
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.19323637 magmom=10.0000358 free_energy=-91.1938392 stress="-0.038143275963848096 -0.00829670159795656 -0.006508202020070321 -0.00829670159795656 -0.0517893523490366 0.018289351735371422 -0.006508202020070321 0.018289351735371422 -0.03999063661159123" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69428000       1.57536000       3.13647000      -0.48413382       1.37799147       1.26929147
Cr       4.34042000       3.99183000       3.02596000      -0.98236687       0.67855406       2.77111891
Cr       1.36441000       0.96712000       0.72716000       0.74707218      -0.13649029      -2.35871703
Cr       2.76560000       1.57184000       3.18668000       1.48266636       3.21342990       1.15745765
O        2.58593000       0.17269000       1.93795000       1.38519345      -1.67841470       0.03908615
O        1.34284000       2.48518000       2.08925000       0.29702651      -2.40593282      -0.18236683
O        4.26818000       0.91308000       4.14690000       1.33415535      -0.71580080       0.29143521
O        2.83546000       3.45166000       4.10997000       1.04501613       0.61378511      -0.66627758
O        0.15805000       0.18079000       1.89535000      -0.93948223      -1.78510129       0.49284360
O        4.31606000       2.37707000       2.17382000      -0.99905138       0.23057447      -1.25983027
O        5.69858000       3.24210000       4.11683000      -0.74433533       0.34134841      -0.43378608
O        1.43728000       0.79871000       4.26782000      -2.05716868      -1.27828133      -0.20510895
Zn       7.13133000       4.17265000       1.41514000      -0.08459169       1.54433783      -0.91514623
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.71841502 magmom=9.9999267 free_energy=-90.72351211 stress="-0.04866060299336507 0.01624466568299085 -0.02449012677541625 0.01624466568299085 -0.07121842208821226 0.023542882688654947 -0.02449012677541625 0.023542882688654947 -0.03607790209242829" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64993000       1.65654000       3.25101000       2.10751686      -0.28323984      -1.31436630
Cr       4.35744000       3.99535000       3.01334000       1.15248251       3.91404949       0.51122709
Cr       1.25906000       0.87074000       0.56713000       2.90361565      -1.41166869       4.17078632
Cr       2.76530000       1.73789000       3.30634000       1.02862248      -1.21351770      -0.96429434
O        2.71160000       0.18367000       1.85083000      -0.69699541      -1.11272346       1.11300073
O        1.46128000       2.26530000       2.08747000      -1.54717804       1.21584818      -1.60791420
O        4.32012000       0.78056000       4.13673000      -1.81654749       1.87717833      -0.66319017
O        2.91486000       3.56202000       4.04625000      -0.49089428      -1.79768533       0.29732298
O        0.03340000       0.20045000       1.98147000       1.10317541      -1.28581002      -0.99572258
O        4.37703000       2.40415000       2.17610000      -1.64215301       0.17538065      -1.16297358
O        5.87888000       3.28406000       4.11790000      -1.43129901       0.07777806      -0.27432988
O        1.35427000       0.73200000       4.13310000      -0.38390902      -0.58429897       0.99703959
Zn       7.13698000       4.10106000       1.41710000      -0.28643664       0.42870928      -0.10658565
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.96749578 magmom=10.000248 free_energy=-90.97551224 stress="-0.028231655107671384 -0.009116551234349407 0.012805834153138082 -0.009116551234349407 -0.08362137773119102 -0.0012707197593380339 0.012805834153138082 -0.0012707197593380339 -0.008700378559412318" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70886000       1.73616000       3.27545000      -1.83727409      -1.66970267      -3.86415963
Cr       4.40513000       4.15110000       3.02316000      -1.65128655      -1.21113003      -0.19625167
Cr       1.28348000       0.74184000       0.57977000       0.77444016       0.42920796       1.59643254
Cr       2.82522000       1.82475000       3.33235000      -0.05855103      -2.99953789      -2.16854568
O        2.71998000       0.02815000       1.94796000       0.55274119       1.38749122      -0.74427762
O        1.37621000       2.17821000       1.88432000       0.18066387       1.22884930       1.54905574
O        4.20871000       0.82067000       4.21770000       0.86132009       0.86124292      -0.42229567
O        2.91565000       3.42648000       4.13639000      -0.05784909      -0.03004878      -0.15389845
O        0.16605000       0.01159000       1.88703000      -1.07742548      -0.18368122       0.74993897
O        4.18057000       2.50185000       2.03245000       0.36891133      -0.08328730       1.93208377
O        5.73375000       3.33273000       4.07702000       0.39618337       0.67996859       1.27314787
O        1.17317000       0.61775000       4.15654000       1.16327354       1.31064908       0.71139540
Zn       7.12641000       4.06839000       1.40572000       0.38485270       0.27997882      -0.26262558
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.52555251 magmom=10.0003387 free_energy=-91.53565445 stress="-0.05390989446398992 -0.007131563294373095 0.011695517127595824 -0.007131563294373095 -0.05305619271710198 0.016639994157877553 0.011695517127595824 0.016639994157877553 -0.038415054196252074" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67342000       1.75804000       3.13491000      -0.76623407      -1.00594369       0.92241677
Cr       4.37055000       4.20624000       3.03195000      -1.57226579      -0.25197293       2.17425796
Cr       1.35303000       0.68519000       0.66810000       0.29742283       2.02051449      -0.90931249
Cr       2.87087000       1.74535000       3.23896000      -1.48221398      -1.37875217       1.09900178
O        2.75497000       0.09603000       1.94350000       0.16797027       0.79095720       0.05638764
O        1.31279000       2.25435000       1.98270000       1.10499359      -0.27026214      -0.12167879
O        4.31420000       0.95570000       4.22010000       0.15524636      -0.93097701      -0.29823135
O        2.84897000       3.29722000       4.23168000       0.22022837       0.55710726      -0.67876572
O        0.16230000      -0.10609000       1.91049000      -1.00729996       1.36432459       0.47741130
O        4.15212000       2.55554000       2.21099000       1.29314774      -0.77141763      -1.71405043
O        5.59539000       3.36237000       4.13047000       0.78032995      -0.61702192      -0.15806539
O        1.17936000       0.74740000       4.23179000       0.71618594       0.20766850      -0.47412896
Zn       7.12817000       4.05536000       1.38671000       0.09248875       0.28577545      -0.37524234
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.52915709 magmom=10.0001431 free_energy=-91.53036091 stress="-0.050072505957515466 0.01367747803551023 -0.026380428831183207 0.01367747803551023 -0.060446880220760245 -0.007255244621030486 -0.026380428831183207 -0.007255244621030486 -0.044010623369845146" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59081000       1.73926000       3.04424000       1.86032155       0.15438405       0.99067462
Cr       4.25560000       4.21467000       3.15671000      -0.83321194      -0.71098498      -0.46529884
Cr       1.43506000       0.73232000       0.69369000      -1.06582505       1.22904064      -0.52454188
Cr       2.84697000       1.59072000       3.20031000       0.59584252       2.02906033       2.24254575
O        2.79489000       0.24473000       1.91611000      -0.03668246      -2.25588044       0.38078173
O        1.40909000       2.27345000       2.10809000      -0.10971859       0.10438320      -1.19536957
O        4.52247000       0.87901000       4.21819000      -1.66424431      -0.67989691       0.45801805
O        2.82971000       3.36338000       4.25874000       0.79002498      -0.00454598      -0.40092916
O        0.06502000       0.06949000       2.01301000       0.45477948       0.12974264      -1.33997572
O        4.30567000       2.55847000       2.15667000      -1.35956492      -0.04048425      -1.09211714
O        5.56878000       3.29452000       4.09139000       1.11725599       0.28869104       0.88333608
O        1.27148000       0.87106000       4.18713000       0.08208213      -0.56856259       0.32356527
Zn       7.12966000       4.05324000       1.34855000       0.16894063       0.32505325      -0.26068918
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.05137726 magmom=9.9987705 free_energy=-91.05231339 stress="-0.04023359383924422 -0.010742317324170008 0.019793769275053448 -0.010742317324170008 -0.04380912582843251 -0.021185603821288767 0.019793769275053448 -0.021185603821288767 -0.029593186808783575" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56344000       1.71287000       3.03963000       1.23249041       1.03738755       0.85771164
Cr       4.13194000       4.18425000       3.26733000       3.26361274      -1.06494641      -4.62204428
Cr       1.48176000       0.85539000       0.69565000       0.65945353       0.46050333       2.17749689
Cr       2.86376000       1.51811000       3.25991000       0.79369432       1.69905406      -0.69748212
O        2.76848000       0.03951000       1.98875000      -0.54136619       0.22402561       0.50280913
O        1.51699000       2.31094000       2.03444000      -0.63204322      -0.07888295       0.20148763
O        4.44402000       0.72120000       4.23106000      -1.03110476       1.75102186      -2.15475211
O        2.93494000       3.45074000       4.22213000      -1.63436861      -1.97126176       0.52049057
O        0.13433000       0.26424000       1.89681000      -0.55439827      -2.47938232       0.06942654
O        4.24431000       2.60569000       1.97406000      -0.35306707      -0.55373248       2.19389330
O        5.62924000       3.29332000       4.04485000      -0.42367540       0.62451298       0.03209064
O        1.35724000       0.84210000       4.20233000      -1.27128546      -0.26961320       0.66034043
Zn       7.13505000       4.06476000       1.30214000       0.49205798       0.62131374       0.25853173
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.62036387 magmom=10.0002352 free_energy=-90.62492065 stress="-0.06986050878966864 -0.0062562184904402275 0.00478911169367127 -0.0062562184904402275 -0.043989091112070236 -0.011002722827897602 0.00478911169367127 -0.011002722827897602 -0.047661627050749694" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56349000       1.73876000       3.05804000       3.47709754      -1.73885223      -0.41873946
Cr       4.15282000       4.08363000       3.17920000      -1.76260827       1.10113784       0.64585754
Cr       1.53847000       1.00105000       0.74067000      -1.49183115      -3.97142456      -0.42697935
Cr       2.95492000       1.54681000       3.27784000      -4.82014244       0.88136527       0.38851873
O        2.64626000      -0.11121000       2.12262000       1.33242940       2.29311409      -1.53278856
O        1.48979000       2.31759000       1.98010000      -0.64630611       1.18872044       1.77692928
O        4.25918000       0.76744000       4.11886000       2.39347193      -0.24928112       1.24707051
O        2.81963000       3.27882000       4.29296000       1.02881336       0.49724257      -1.32999747
O        0.19304000       0.10345000       1.77120000      -1.14421904       0.00875726       1.92538085
O        4.09609000       2.54029000       2.20381000       0.30442302      -1.29848037      -1.96762397
O        5.60230000       3.35591000       4.00599000       0.35089031      -0.02796244       1.15957437
O        1.25668000       0.74773000       4.30043000       0.83602288       0.76010432      -1.92567862
Zn       7.16392000       4.11467000       1.25822000       0.14195857       0.55555893       0.45847614
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.32030469 magmom=9.9999837 free_energy=-91.32779948 stress="-0.07749694101016306 0.005811164655087195 -0.028344407108702212 0.005811164655087195 -0.03744254875598295 0.004702482667758573 -0.028344407108702212 0.004702482667758573 -0.06459253055279635" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66481000       1.70389000       3.07423000      -1.04604857      -1.41004919       1.32555162
Cr       4.12897000       4.00857000       3.07768000       0.42884470       1.00177161       0.84367517
Cr       1.52247000       0.96034000       0.75840000      -0.50418771      -1.78699172       0.41943544
Cr       2.84546000       1.61950000       3.33084000      -0.62999345      -2.06897740      -0.06026913
O        2.68776000       0.14680000       1.98928000       0.86535853      -1.49593809       0.82290914
O        1.31193000       2.37778000       2.12390000       1.81312990       0.46813873      -1.54958258
O        4.52643000       0.79107000       4.24904000      -2.41565488       1.07993048      -1.72105778
O        2.81760000       3.19750000       4.23270000       0.97496712       2.44276032       0.38986319
O        0.14264000      -0.01104000       2.00257000      -0.35564595       1.38071203      -1.30206457
O        4.13873000       2.33288000       2.13343000       0.33573907       0.77566091      -0.47030507
O        5.55881000       3.28875000       4.05817000       0.36823525       0.07319026      -0.65764873
O        1.21595000       0.74572000       4.13842000       0.96987196      -0.47255659       0.80562285
Zn       7.19306000       4.20857000       1.23763000      -0.80461597       0.01234864       1.15387045
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.03002763 magmom=10.0003514 free_energy=-91.03845533 stress="-0.057708315319089695 -0.004790835042997527 -0.01977838273172236 -0.004790835042997527 -0.036162532150213235 -0.0022096039063610336 -0.01977838273172236 -0.0022096039063610336 -0.016090837405383765" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70108000       1.65418000       3.11068000      -1.32313322       0.69886452      -0.19652927
Cr       4.14532000       3.94334000       3.01604000       1.71902794       1.53012744      -0.27193807
Cr       1.45322000       0.81301000       0.76924000       0.37748494       1.41051350      -0.63412540
Cr       2.72096000       1.64039000       3.38262000       2.42272493       0.08091483      -0.92521282
O        2.81870000       0.23610000       1.94171000      -1.04277207      -1.01487656       1.34258502
O        1.41809000       2.43567000       2.04473000       0.18428372      -0.89553698       0.22121895
O        4.48075000       0.89033000       4.30001000      -1.14826336       0.08960843      -0.77833935
O        2.91646000       3.45137000       4.28064000      -1.01490364      -1.81751972      -0.15986993
O        0.11348000       0.10505000       2.04541000       0.27039133      -0.73095377      -1.89252888
O        4.31279000       2.30273000       1.94694000      -0.57719218       0.98552684       1.78651372
O        5.55808000       3.23695000       4.02158000       0.95422696       0.31864862       0.45376833
O        1.29146000       0.64892000       4.11165000      -0.31783781      -0.09531735       1.09881862
Zn       7.18051000       4.29343000       1.26534000      -0.50403755      -0.55999980      -0.04436090
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.23788458 magmom=10.0010972 free_energy=-91.24083854 stress="-0.041714514880780366 -0.0012059316587925586 -0.006872518495808525 -0.0012059316587925586 -0.052161870454875636 -0.020125824245206713 -0.006872518495808525 -0.020125824245206713 -0.01886915628871471" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66476000       1.66241000       3.13804000       1.69903782      -1.68355533       0.29715763
Cr       4.24428000       3.91515000       2.98855000      -0.15880431       4.59678409       1.97749719
Cr       1.41391000       0.79034000       0.72918000       1.17725268       2.47860804      -1.60105113
Cr       2.74832000       1.67370000       3.33240000       0.33301991      -0.73591890       0.95981231
O        2.69563000       0.09297000       2.13119000      -0.11478829      -0.39750801      -0.86647776
O        1.58300000       2.34019000       1.95878000      -1.53801643       0.30687683       0.35315002
O        4.26588000       0.92536000       4.26501000       1.45968255      -0.68563241       0.13883516
O        2.88889000       3.42039000       4.27284000       0.12112290      -1.19226037      -1.21799896
O        0.18881000       0.09951000       1.84984000      -1.74302333      -1.12491962       1.85423092
O        4.32004000       2.44942000       2.10889000      -1.06810939      -1.69392902      -1.50093234
O        5.66401000       3.30775000       4.02471000       0.39322485      -0.14721384       0.81661790
O        1.31563000       0.56412000       4.25352000      -0.18466334       1.13972002      -1.08267856
Zn       7.13724000       4.32713000       1.29511000      -0.37593562      -0.86105149      -0.12816237
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.62381194 magmom=9.9996238 free_energy=-91.62915627 stress="-0.0539700256497464 -0.0031475504663661612 0.005530533990425833 -0.0031475504663661612 -0.030785508357606416 0.014743826862362365 0.005530533990425833 0.014743826862362365 -0.030516675187524996" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69397000       1.63333000       3.17686000      -0.84796317       0.79841216      -1.55233381
Cr       4.30356000       4.04559000       3.08846000      -1.66648963      -1.37742047       1.06449671
Cr       1.42683000       0.89913000       0.62012000      -0.22692889      -2.94336703       2.72380838
Cr       2.81269000       1.66804000       3.28549000      -0.03633514      -1.99636571      -0.90042347
O        2.61701000      -0.01902000       2.07665000       1.83932356       1.65374369      -1.72887213
O        1.44145000       2.26775000       1.95672000      -0.41314420       0.71712968       0.70489845
O        4.35342000       0.83760000       4.23594000      -0.55596731       0.68945673      -1.18637737
O        2.86947000       3.21914000       4.11366000       0.45849856       2.64424715       1.12701253
O        0.15670000      -0.00954000       1.96083000      -0.16344492       0.98218346      -0.14152630
O        4.18935000       2.32685000       2.14759000       0.76315573       0.31750471       0.00947508
O        5.78581000       3.30199000       4.09100000      -0.42844687      -0.46425081      -0.33948290
O        1.25878000       0.70640000       4.21860000       0.80571275      -0.20603385       0.01394850
Zn       7.06658000       4.30364000       1.32443000       0.47202951      -0.81523971       0.20537632
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.3586819 magmom=10.0013896 free_energy=-91.36322729 stress="-0.07753415902921656 0.01870392746402507 -0.006687215354977673 0.01870392746402507 -0.0467013151662636 0.0128831399310355 -0.006687215354977673 0.0128831399310355 -0.0527076687324484" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71191000       1.65175000       3.13519000      -1.47207947      -0.45596675      -0.08601803
Cr       4.30140000       4.09940000       3.21957000      -0.38505280      -0.74685199      -2.31230938
Cr       1.42207000       0.88731000       0.61420000      -1.31884221      -1.03006602       1.80099021
Cr       2.86176000       1.58636000       3.20840000      -0.84760128       0.80490609       0.21876250
O        2.69140000       0.18728000       1.77570000       0.06120950      -0.74273318       2.95258074
O        1.24037000       2.29933000       1.98599000       2.00365560       0.96416805      -0.65663658
O        4.38246000       0.76321000       4.13798000      -0.76917299       0.77677111      -0.57082775
O        2.90097000       3.44594000       4.19391000       0.14470222      -1.12629247      -0.39343929
O        0.15850000       0.03839000       2.07451000      -0.28167581      -0.29465366      -1.76726006
O        4.22948000       2.31298000       2.18553000       0.21115353       1.88667363      -0.57636165
O        5.69926000       3.21411000       4.07078000       0.39881483       0.90011047       0.96077628
O        1.30286000       0.77981000       4.21912000       0.57690654      -0.26631763       0.38638688
Zn       7.03510000       4.22026000       1.35785000       1.67798234      -0.66974764       0.04335613
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.94574948 magmom=9.999938 free_energy=-90.95137578 stress="-0.04016273999046985 0.0023077382056379088 0.0024480476678292572 0.0023077382056379088 -0.09606757411248826 -0.03795639568728377 0.0024480476678292572 -0.03795639568728377 -0.059112282329216725" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67833000       1.67638000       3.06443000       0.52272220      -0.37211300       0.87631464
Cr       4.29324000       4.11993000       3.23529000      -0.17053827       0.70307254      -0.53578706
Cr       1.34289000       0.83982000       0.68874000       0.37469829       2.12128197      -1.08767288
Cr       2.86063000       1.53845000       3.14311000      -0.16445431       4.49684423       2.23182501
O        2.71172000       0.27232000       1.94206000      -0.04728780      -3.44159522      -1.27553296
O        1.34757000       2.40486000       1.92239000       0.47183381      -2.16163526       1.41781917
O        4.24334000       0.74310000       4.04632000       1.64286762       0.08840104       0.73693481
O        2.94776000       3.52940000       4.26239000      -0.42059816      -2.29175240      -1.49050941
O        0.17576000       0.08000000       1.88458000      -1.13925879      -0.67171283       1.24851991
O        4.32900000       2.61683000       2.16386000      -1.31015726      -1.34194046      -0.80590167
O        5.58219000       3.26017000       4.14782000       0.94429627       0.25095825      -0.09178438
O        1.42582000       0.76409000       4.29075000      -1.04364877       0.46246451      -0.93618968
Zn       7.09352000       4.10612000       1.39018000       0.33952518       2.15772663      -0.28803549
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.11672193 magmom=10.0012332 free_energy=-91.12140777 stress="-0.05314074415059647 -0.003662461930738966 -0.01198048290107717 -0.003662461930738966 -0.0386221898176883 -0.007357473275395831 -0.01198048290107717 -0.007357473275395831 -0.03896190868696516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63648000       1.69827000       3.04415000       0.14154394       0.61455020       0.98345858
Cr       4.28092000       4.18629000       3.20950000       0.02387043      -1.57351740      -0.64293215
Cr       1.27630000       0.87144000       0.66986000       2.93596645      -2.36296203      -0.12494467
Cr       2.85767000       1.67419000       3.18142000       1.61025091      -1.18291041       1.07132315
O        2.75936000      -0.11803000       2.06298000      -0.80361060       2.22132335      -0.29407029
O        1.51618000       2.17856000       2.04868000      -1.95291428       1.78935411      -1.48241939
O        4.40349000       0.73716000       4.13195000      -1.16650209       1.44127037      -1.39309818
O        2.89157000       3.31631000       4.17413000       0.10143287       1.61429949      -0.02492854
O        0.05971000       0.09235000       1.84872000       0.57219115       0.43006961       1.30850490
O        4.28305000       2.71626000       2.06129000      -0.39379300      -2.32197436       0.48799846
O        5.60159000       3.27648000       4.14037000       0.22825604      -0.30282637      -0.06591709
O        1.33226000       0.81039000       4.16807000      -0.84450141       0.16060485       0.70001007
Zn       7.17135000       4.06468000       1.41723000      -0.45219042      -0.52728140      -0.52298487
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.10348905 magmom=10.0012133 free_energy=-91.10610956 stress="-0.07415228047122431 -0.014833456949417498 0.013057842474042422 -0.014833456949417498 -0.07740836570694266 0.010187012304455168 0.013057842474042422 0.010187012304455168 -0.03827633904642731" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57564000       1.75262000       3.07347000       2.62093359      -0.38984816      -0.49297380
Cr       4.27177000       4.18312000       3.15944000      -1.38417831      -0.19631022      -0.81401476
Cr       1.36395000       0.77964000       0.60076000       0.37817368       0.63272526       2.36368684
Cr       2.94428000       1.76232000       3.27042000      -3.72389405      -2.48395627      -0.15878512
O        2.68267000      -0.12862000       2.04351000       1.28262216       2.02904139      -1.49415097
O        1.42910000       2.16033000       1.96967000       0.21646064       1.20047033       0.21387313
O        4.41848000       0.93311000       4.17784000      -1.77050273      -0.65537120       0.24260567
O        2.78729000       3.40019000       4.16458000       0.52125491      -0.51538611      -0.56363914
O        0.06328000       0.17540000       2.01283000      -0.02517459      -1.44217382      -1.46405150
O        4.16340000       2.44107000       2.06076000       0.18155539       1.14610851      -0.11493135
O        5.62414000       3.22967000       4.07571000       0.40468308       0.91367191       1.18889623
O        1.12376000       0.84243000       4.12072000       1.67251912      -0.66787242       1.41854961
Zn       7.22426000       4.01612000       1.42049000      -0.37445289       0.42890081      -0.32506484
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.99095483 magmom=9.9992745 free_energy=-91.00283886 stress="-0.03473266751465508 -0.01550782961593444 -0.007678591623598357 -0.01550782961593444 -0.04507015574471676 0.018399210590952595 -0.007678591623598357 0.018399210590952595 -0.003812345137672852" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56738000       1.79604000       3.08589000       1.76702561      -1.53525690       0.37036358
Cr       4.23882000       4.12593000       3.06966000       0.56723947       0.83597054      -0.32127850
Cr       1.48146000       0.72288000       0.65204000      -2.48939539       2.87937890       0.70925932
Cr       2.90834000       1.73424000       3.32959000      -3.07192680      -1.25105213      -0.59477271
O        2.71295000       0.19536000       1.85901000       1.26911868      -1.72638221       2.24757958
O        1.32463000       2.28641000       1.92825000       0.46263522      -1.24003373       1.31152076
O        4.22732000       0.97751000       4.33566000       0.87239659      -0.50823857      -0.98729654
O        2.72212000       3.42683000       4.12083000       0.78504893      -1.10325307      -0.91223874
O        0.16202000       0.07472000       1.95828000      -0.82898837       0.13646221      -0.18895264
O        4.12194000       2.39452000       2.01700000       0.38552565       1.07529541       0.98646567
O        5.61621000       3.36908000       4.15097000       0.08963819      -0.19070822      -0.64868861
O        1.17005000       0.72059000       4.22712000       0.55302769       0.61830377      -1.37371114
Zn       7.24963000       3.99873000       1.40115000      -0.36134548       2.00951398      -0.59825003
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.32399585 magmom=9.9997499 free_energy=-91.32479 stress="-0.03767702035238686 -0.011684600721893146 -0.008295204303607825 -0.011684600721893146 -0.051751520552458685 -0.011828543129369325 -0.008295204303607825 -0.011828543129369325 -0.028110686553091416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58298000       1.77121000       3.13360000       0.15400055      -2.63485358       0.63311431
Cr       4.23768000       4.08202000       2.98115000      -0.22631230       1.02381452       1.22404853
Cr       1.48196000       0.83511000       0.73417000      -0.32502210      -0.12837792      -1.31991181
Cr       2.76904000       1.63426000       3.34109000       1.82905279       0.00966729       0.30834205
O        2.87244000       0.21940000       2.01916000      -0.86204803      -1.40805008      -0.49536737
O        1.33101000       2.21192000       2.12118000       1.38814337       1.82313586      -1.67583130
O        4.23699000       0.90175000       4.34430000       0.35046085       0.51038729      -1.14371766
O        2.79100000       3.32541000       4.02373000       0.17008997       1.39725346       0.92304784
O        0.18575000       0.00529000       1.87482000      -0.22135607       0.70928185       0.43324130
O        4.23228000       2.57847000       2.06510000      -0.93864846      -1.45010080      -0.82072781
O        5.55339000       3.42043000       4.03948000       0.89498418      -0.08593507       1.57023131
O        1.29473000       0.68552000       4.12525000      -1.14686527       0.26478861       0.69911785
Zn       7.24075000       4.06735000       1.35525000      -1.06647949      -0.03101143      -0.33558725
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.43722381 magmom=9.9995011 free_energy=-91.43722403 stress="-0.07364894414142734 -0.01740663182694221 -0.010211046695857515 -0.01740663182694221 -0.053045989478715035 0.026082692686611446 -0.010211046695857515 0.026082692686611446 -0.050068009012605365" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56497000       1.67181000       3.20299000       2.05606794       0.79666148      -2.61018473
Cr       4.24736000       4.10672000       2.95834000      -1.25225356      -0.99689733       1.55445317
Cr       1.43986000       0.95110000       0.72504000       1.54009349      -1.75596981       0.31506021
Cr       2.73901000       1.52615000       3.34310000       1.87490913       2.64555730      -0.33867901
O        2.85536000      -0.04157000       2.14704000      -0.90122137       1.34235348      -0.78984984
O        1.48322000       2.34759000       2.07583000      -0.58211508      -0.28028746       0.11992761
O        4.42359000       0.84419000       4.20326000      -2.27283160      -0.26927984       0.33998595
O        2.93095000       3.51560000       4.16260000       0.22867045      -1.16196673      -0.45781990
O        0.17510000       0.13997000       1.85958000      -0.76075267      -0.28458235       0.61794344
O        4.31425000       2.45831000       2.07474000      -1.44378696      -0.17285804       0.05801430
O        5.62607000       3.23987000       4.07037000       0.01729773       0.58940788       0.00263704
O        1.18989000       0.74634000       4.14912000       1.11548810      -0.30764039       0.72219491
Zn       7.18219000       4.14443000       1.29219000       0.38043440      -0.14449819       0.46631684
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.42546517 magmom=9.9986989 free_energy=-91.42645611 stress="-0.053024083910037795 -0.008376393298823002 0.007438360730822119 -0.008376393298823002 -0.029985040173668227 0.014475178347328435 0.007438360730822119 0.014475178347328435 -0.043125647031036746" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.61610000       1.62379000       3.13697000       0.19500536       0.78789101       0.48659898
Cr       4.20683000       4.08026000       3.03659000       0.48913959      -0.21973877       0.53546090
Cr       1.44869000       0.95762000       0.70246000       0.74642097      -1.48087405       0.85448215
Cr       2.81788000       1.55276000       3.30000000      -0.02609872       0.89605448       0.30079945
O        2.68460000      -0.00541000       2.05443000       0.75864581       1.00763271      -0.48696841
O        1.54726000       2.39049000       2.00037000      -1.05728682      -0.34344818       0.69101282
O        4.31793000       0.70410000       4.23895000       0.39456476       1.22961612      -1.09314755
O        3.05260000       3.52953000       4.33254000      -1.20733174      -1.78540018      -0.29343156
O        0.13430000       0.24077000       1.92513000      -0.14567919      -1.93469900      -0.28076808
O        4.18444000       2.28745000       2.13711000      -0.02862049       1.16915252       0.28421605
O        5.69658000       3.15224000       4.07606000      -0.42043983       0.86088660      -0.73111819
O        1.28068000       0.78521000       4.30341000       0.18936031      -0.26946082      -1.28507640
Zn       7.12850000       4.21791000       1.25505000       0.11231999       0.08238755       1.01793984
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.24498683 magmom=9.9998908 free_energy=-91.24652004 stress="-0.04769701004115414 -3.574515397147905e-05 0.006034012058653553 -3.574515397147905e-05 -0.03939922959210366 -0.02576784047652982 0.006034012058653553 -0.02576784047652982 -0.025302856709866182" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69920000       1.62542000       3.06453000      -0.15166495      -0.50142017       0.34288113
Cr       4.16447000       3.99766000       3.17954000       0.60335879       2.15288203      -0.36944345
Cr       1.47386000       0.88927000       0.69474000      -1.37052871       0.13362773      -0.17659170
Cr       2.89326000       1.63228000       3.27078000      -1.81499263      -1.41835850       1.27445217
O        2.65850000       0.24265000       1.93241000       1.43164731      -2.00672837       1.39996485
O        1.42127000       2.33324000       2.04482000       0.04693008       0.98337499      -0.72701040
O        4.21897000       0.71085000       4.23837000       1.26884928       0.68815618      -0.63271263
O        3.01276000       3.24941000       4.39436000      -0.30523667       0.66842767      -1.04954071
O        0.13392000       0.00599000       1.95588000       0.32222456      -0.01898017      -0.09543700
O        4.10507000       2.42616000       2.19546000       1.62532931       0.08136948      -1.41366547
O        5.63457000       3.29632000       3.91553000       0.71922398       0.58296970       1.68508401
O        1.45620000       0.74909000       4.24968000      -2.41726742      -0.73678822      -0.18349978
Zn       7.07906000       4.29072000       1.26297000       0.04212707      -0.60853234      -0.05448101
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.0133716 magmom=9.9998639 free_energy=-91.0162229 stress="-0.04784915947139503 0.01303965429826849 0.002890453343207341 0.01303965429826849 -0.03470989987497888 -0.0373471223104743 0.002890453343207341 -0.0373471223104743 -0.021508983767840037" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72811000       1.63066000       3.04094000      -0.48299291       0.70796350      -0.36329072
Cr       4.13237000       3.97989000       3.28101000       1.78758663       0.54595318      -2.37370098
Cr       1.43357000       0.80567000       0.66925000      -0.21204088       0.32836195       2.32813503
Cr       2.90006000       1.66570000       3.29815000      -1.00333022      -1.72797384      -1.19491052
O        2.76833000       0.21210000       2.01257000      -1.03907823      -0.07690587       0.35464814
O        1.29350000       2.36891000       1.93820000       1.69327271      -0.07994614      -0.07655874
O        4.48035000       0.83176000       4.17399000      -1.35712585       0.36310410      -0.64758268
O        2.87237000       3.22241000       4.39103000       0.69152015       0.72282337      -0.95610084
O        0.22453000      -0.13488000       1.94196000      -0.74573138       1.33457903      -0.11895086
O        4.36615000       2.56380000       2.03549000      -1.39341019      -1.44036152       1.38139469
O        5.69016000       3.37371000       3.99815000       0.14014928      -0.54926589       0.48376796
O        1.23770000       0.64981000       4.13499000       0.91871699       1.04475039       1.12953544
Zn       7.03682000       4.32248000       1.27299000       1.00246389      -1.17308225       0.05361409
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.98536447 magmom=10.0023334 free_energy=-90.98784517 stress="-0.04618693623993243 -0.005172726684690867 0.01677625414767256 -0.005172726684690867 -0.039078084430377934 -0.03174606866663873 0.01677625414767256 -0.03174606866663873 -0.036942639950922444" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73530000       1.70376000       2.99760000       2.05734277      -0.25189529       1.51592141
Cr       4.16231000       3.95339000       3.24552000       1.96855692       3.31748575      -0.70333188
Cr       1.38439000       0.74189000       0.72095000       0.92305056       2.72031048      -0.66729775
Cr       2.90737000       1.67760000       3.24220000      -1.66672385      -0.88182685       0.78447799
O        2.67034000       0.13796000       2.17292000       0.45832193      -1.31006342      -1.48863564
O        1.49513000       2.33284000       1.83691000      -0.18637081       0.32614036       1.63426721
O        4.49134000       0.91505000       4.12806000      -1.38344713      -0.75734326       0.68720299
O        2.77587000       3.36011000       4.32681000       0.55493606      -1.72540482      -1.10774662
O        0.19039000       0.04302000       1.93069000      -1.81359462      -0.76396689       0.73572998
O        4.40009000       2.46954000       2.09881000      -1.94261569      -0.15674091      -0.97347315
O        5.74729000       3.26068000       4.13750000      -0.54624275       0.33408306      -1.33576718
O        1.18124000       0.71253000       4.17616000       1.34836487      -0.28682159      -0.16288298
Zn       7.03605000       4.29143000       1.29465000       0.22842173      -0.56395661       1.08153562
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.77181446 magmom=10.0002247 free_energy=-90.77187586 stress="-0.046419434720539395 3.1419351241603136e-05 0.018526775078754165 3.1419351241603136e-05 -0.04519130439804256 -0.017078006965510206 0.018526775078754165 -0.017078006965510206 -0.041787374588308564" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.83636000       1.77670000       3.01386000      -1.67667678      -2.96618053       0.71738977
Cr       4.28094000       4.00595000       3.15814000      -2.80811688       1.32396050       0.51339168
Cr       1.37169000       0.80097000       0.74585000      -0.17769795       0.01208647      -1.70675168
Cr       2.88366000       1.68852000       3.20416000       0.50555589      -2.46118845       3.25371790
O        2.57865000      -0.07842000       2.09546000       1.45808862       1.62557682      -1.87870069
O        1.65767000       2.31766000       1.98565000      -2.40131724       0.63552678      -1.37799268
O        4.24783000       0.86589000       4.20650000       1.01628985       0.33688058      -0.33608039
O        2.77846000       3.31054000       4.12011000       0.30383966       0.56616460       0.22689399
O       -0.04878000       0.18264000       2.01244000       1.74177744      -1.11762828      -0.86826264
O        4.11985000       2.37885000       2.08365000       2.22888426       1.27502332      -0.39507371
O        5.57941000       3.19731000       4.04897000       0.55868394       1.60221445       2.43854143
O        1.38038000       0.74326000       4.22157000      -1.16486805      -0.57746142      -0.28623105
Zn       7.05136000       4.21281000       1.36985000       0.41555726      -0.25497484      -0.30084192
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.44808292 magmom=9.9994193 free_energy=-91.45314745 stress="-0.03619059974863915 0.005084330893514434 0.006600825628524863 0.005084330893514434 -0.045248219664946444 -0.0005518534402021903 0.006600825628524863 -0.0005518534402021903 -0.01611342404753682" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.84658000       1.73011000       3.10641000      -3.91892189      -0.15400182       0.26394187
Cr       4.26529000       4.08372000       3.07948000      -0.10259560      -0.61937507      -0.46739019
Cr       1.34947000       0.87583000       0.66142000       0.04124124      -0.90727320      -0.41162889
Cr       2.88994000       1.62650000       3.31573000       0.28174315       0.65973760      -1.33125807
O        2.61868000      -0.02803000       1.76039000      -0.33413774       0.93325232       2.26968298
O        1.39781000       2.34526000       1.95065000       1.61108721      -0.86403795       0.18365310
O        4.25873000       0.83119000       4.25467000       0.80608072       0.43530330      -0.73676330
O        2.82238000       3.40803000       4.05225000      -0.37244502      -0.18237402       0.05081079
O        0.06612000       0.17123000       1.97369000       0.45389784      -1.06380916      -0.62850926
O        4.21150000       2.46922000       2.04070000       0.20490772      -0.41100811       1.48090992
O        5.51132000       3.26571000       4.17472000       0.53979574       0.48764785      -0.84121897
O        1.32948000       0.67889000       4.16600000      -0.08926711       0.61839279       0.55432092
Zn       7.08731000       4.12305000       1.43540000       0.87861374       1.06754546      -0.38655089
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.03667845 magmom=10.0001582 free_energy=-91.0408197 stress="-0.093104738980348 0.011548800993464104 -0.020405626617916506 0.011548800993464104 -0.07852250531978304 0.035852863438562546 -0.020405626617916506 0.035852863438562546 -0.038895398990957494" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68526000       1.69755000       3.20758000       1.86354972       0.62604265      -1.94397259
Cr       4.24077000       4.11517000       2.98736000       1.45789867       0.88408365       0.81258170
Cr       1.34333000       0.89264000       0.54730000       1.40431632      -2.06162817       2.68886996
Cr       2.89681000       1.59852000       3.35486000      -2.50182300       1.27623157      -2.01246004
O        2.64381000       0.18475000       1.84832000       1.38859341      -0.79816643       1.43836601
O        1.29161000       2.23076000       1.95873000       1.34089912       1.20490021       0.57632615
O        4.36465000       0.85853000       4.17485000      -1.10969117      -0.05612785       0.07097972
O        2.80334000       3.49610000       4.06888000       0.00314218      -1.26262213      -0.33540758
O        0.25091000       0.05152000       1.84504000      -2.70420614      -0.28219266       0.12466516
O        4.37596000       2.48674000       2.23079000      -2.51582340      -0.81291938      -1.47422154
O        5.59548000       3.31043000       4.12602000       0.05523460       0.36992670       0.48589394
O        1.23529000       0.71356000       4.18536000       1.52142203       0.19620826       0.15596368
Zn       7.15008000       4.08611000       1.47195000      -0.20351235       0.71626357      -0.58758458
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.46899341 magmom=9.9990635 free_energy=-91.47136914 stress="-0.044825474755797914 -0.009457950361573519 -0.00643306943578639 -0.009457950361573519 -0.04789137169639069 0.02009578791876477 -0.00643306943578639 0.02009578791876477 -0.012723973546574922" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.60047000       1.72403000       3.22141000       0.67006877      -0.13642301      -1.05613789
Cr       4.27977000       4.16399000       2.97279000      -0.48676226      -0.51230459       0.89435049
Cr       1.41277000       0.82332000       0.55390000       0.11997805      -0.50750485       2.33083883
Cr       2.79075000       1.65897000       3.27254000       0.52599986       1.09467653       0.52572849
O        2.86009000       0.17468000       2.14431000      -1.00101996      -1.30023369      -2.22013475
O        1.38722000       2.24490000       2.06380000      -0.69024623      -0.07839200      -0.83007909
O        4.27321000       0.79547000       4.18996000       1.05634921       0.71807577      -0.21913584
O        2.82654000       3.41439000       4.07172000       0.73325666      -0.04886056       0.04113107
O        0.13853000      -0.02542000       1.75320000       1.55961755       1.56904210       1.11082576
O        4.19663000       2.38550000       2.16614000       0.35387447       0.71076036      -0.37286186
O        5.67288000       3.31751000       4.04054000      -0.27235488      -0.57447038       0.93838765
O        1.34336000       0.79620000       4.24694000      -1.40746337      -0.63449885      -0.30528725
Zn       7.18199000       4.08935000       1.47436000      -1.16129789      -0.29986684      -0.83762562
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.27075694 magmom=10.0000668 free_energy=-91.27522531 stress="-0.06232631459204476 -0.011852691228584929 0.014803698563618439 -0.011852691228584929 -0.05513887811313143 0.010080876009746853 0.014803698563618439 0.010080876009746853 -0.024913345714699876" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57060000       1.72989000       3.17335000      -0.16509647      -1.89383794      -0.63067409
Cr       4.31602000       4.17160000       3.02754000      -1.16662625      -1.14070392       1.05638844
Cr       1.48830000       0.73993000       0.65461000       0.88500499       1.12012633       0.06714228
Cr       2.69776000       1.75572000       3.20407000       1.99610066      -1.20279223       1.02355384
O        2.83556000      -0.03937000       2.05560000      -0.64476956       2.23768057      -0.55666793
O        1.35861000       2.26520000       1.98795000      -0.29959058       0.39460856      -0.09734326
O        4.42054000       0.73621000       4.31685000      -0.78782852       1.38474971      -1.93238905
O        2.97342000       3.42602000       4.15819000      -0.55868888      -0.57294714      -0.37538711
O        0.27840000       0.14017000       1.89059000      -2.87292081      -1.25231077       0.73576154
O        4.06317000       2.49672000       2.02740000       1.21758246      -0.29470834       1.28127527
O        5.60260000       3.26587000       4.08139000       0.58359038       0.18749462       0.79001108
O        1.24783000       0.75618000       4.21961000       0.42641738       0.54443678      -0.52144680
Zn       7.17080000       4.08178000       1.42849000       1.38682520       0.48820377      -0.84022422
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.71637512 magmom=9.9997361 free_energy=-90.72146173 stress="-0.07584337782268057 -0.003563429659302641 -0.027058916462251753 -0.003563429659302641 -0.07242672806076687 -0.007056861867298071 -0.027058916462251753 -0.007056861867298071 -0.0963628123114852" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.51272000       1.67346000       3.09179000       2.34795287       0.61042234       0.50846903
Cr       4.32473000       4.10592000       3.13874000      -0.80115894       1.27218477       0.71339391
Cr       1.55611000       0.73284000       0.75004000      -3.95991981       2.26783062      -2.85402378
Cr       2.72202000       1.78446000       3.18304000       0.02393911      -1.60144494       0.43710833
O        2.68727000       0.06658000       1.88542000       3.12723373      -0.82498309       3.61632584
O        1.30228000       2.31601000       1.90777000       0.44192362      -0.14961670       1.15941281
O        4.50962000       0.85268000       4.20372000      -3.06383740      -0.51374909       0.16317824
O        2.98432000       3.30979000       4.25153000      -0.40166643       0.30071318      -0.19266550
O        0.08950000       0.12412000       2.10995000       0.17718046      -1.25445347      -2.48675748
O        4.15253000       2.61429000       2.11962000      -0.57107724      -1.41695175      -1.05353846
O        5.58152000       3.25632000       4.18692000       1.12410153       0.37476932      -2.07573979
O        1.17501000       0.76824000       4.09414000       1.60985953       0.25070603       0.97858472
Zn       7.20963000       4.09779000       1.34051000      -0.05453103       0.68457279       1.08625214
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.17891271 magmom=10.0004876 free_energy=-91.18170679 stress="-0.029069284356892298 0.0006773040536930047 -0.031072072675197536 0.0006773040536930047 -0.023484267340770824 -0.030207442401596177 -0.031072072675197536 -0.030207442401596177 -0.01332242593787323" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.51978000       1.64978000       3.02114000       1.31816150      -0.90754806       1.15649845
Cr       4.29806000       4.07595000       3.26645000      -0.74360128       1.12668211      -1.64508405
Cr       1.45544000       0.83251000       0.72644000      -0.73374074      -0.39126803       0.55264338
Cr       2.80755000       1.73851000       3.19057000      -0.71732201      -0.49249766       1.89078397
O        2.83988000       0.16597000       2.12569000      -1.43924352      -0.86631622      -1.69841040
O        1.36408000       2.29994000       2.03486000      -0.09283712       0.52878381      -1.08844478
O        4.18203000       0.85283000       4.15110000       1.59881328       0.15625647       0.18994496
O        2.83039000       3.24303000       4.37793000       1.00908765       0.85674463      -1.43051981
O        0.03083000      -0.00752000       2.01726000       2.76411556       1.57526509       0.30606150
O        4.20248000       2.51061000       2.08896000      -0.90709085       0.29488880      -0.22445085
O        5.74288000       3.27810000       3.98534000       0.86375247      -0.32093850       1.61428547
O        1.29433000       0.80875000       4.13168000      -1.22317597      -0.74444835       0.85727446
Zn       7.23608000       4.13598000       1.27030000      -1.69691898      -0.81560408      -0.48058230
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.65474024 magmom=10.0004243 free_energy=-90.66203985 stress="-0.027418434715434342 -0.012977918170855387 0.015002668599669035 -0.012977918170855387 -0.04485173534995076 -0.01409019010571247 0.015002668599669035 -0.01409019010571247 -0.01729560873018077" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.56561000       1.61380000       3.00882000       2.32085360       0.27036314       0.86078761
Cr       4.24168000       4.06834000       3.30144000       1.68906600       0.77375256      -1.86346039
Cr       1.31847000       0.91043000       0.68769000       2.65775289       0.73048587       0.21188839
Cr       2.90872000       1.67510000       3.27027000      -3.35169027      -0.24708841      -0.54525669
O        2.74327000       0.09948000       2.11653000       0.54882546      -0.02865583      -0.84801019
O        1.39693000       2.32302000       2.00435000       0.28456366       0.52009638       0.02878962
O        4.22300000       0.80438000       4.27722000       1.09775698       0.41475672      -0.32989991
O        2.86549000       3.46821000       4.35792000       0.42639429      -1.66803962      -1.39294684
O        0.38608000       0.09444000       1.97286000      -4.23299450      -2.49263461       0.75357919
O        4.18325000       2.48670000       2.02529000      -0.17585629       0.01601011       1.62308402
O        5.82393000       3.25048000       3.95645000      -1.40971356       0.69134418       0.84849372
O        1.22021000       0.70062000       4.27981000       0.25963387       0.78518885      -0.41291993
Zn       7.18601000       4.14061000       1.20071000      -0.11459212       0.23442067       1.06587141
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.83946566 magmom=10.0000208 free_energy=-91.84060938 stress="-0.05444492588866018 0.0024127828853661424 -0.008654916486720463 0.0024127828853661424 -0.036144551030263046 0.002378251455259283 -0.008654916486720463 0.002378251455259283 -0.04687445051001958" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65033000       1.61888000       3.05342000       1.55581139      -0.02508966       0.21588201
Cr       4.29017000       4.06349000       3.21070000      -0.67138432       1.46044463      -1.44987879
Cr       1.34983000       0.94547000       0.69828000       1.15290310      -2.07941836       1.57494025
Cr       2.92807000       1.61737000       3.31931000      -3.02541799       0.54001429      -0.66077513
O        2.68721000       0.05910000       1.94864000      -0.21959221       0.38765152       0.94282734
O        1.43758000       2.36994000       2.00112000      -0.12189720      -0.81778720       0.60532768
O        4.36144000       0.90785000       4.29542000      -0.59730276      -0.07840914      -0.60265174
O        2.90479000       3.46861000       4.17953000      -0.64726735      -0.89200660       0.36250501
O        0.10914000      -0.00817000       1.99445000       0.24318519       0.59480234      -0.81422689
O        4.18590000       2.47314000       2.19187000       0.08996550      -0.40107665      -0.82642396
O        5.63133000       3.25351000       4.05248000       0.95228021       0.52889459      -0.48491291
O        1.20350000       0.71499000       4.28686000       1.19311525       0.62320391      -0.85908092
Zn       7.11837000       4.15562000       1.19978000       0.09560119       0.15877632       1.99646804
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.31771655 magmom=10.0009575 free_energy=-91.32102129 stress="-0.05696067470665716 0.003742504323278664 -0.00693415397888697 0.003742504323278664 -0.04352442226074955 0.016440846220092342 -0.00693415397888697 0.016440846220092342 -0.06583917186816061" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.76082000       1.64273000       3.10049000      -2.81205408       0.60927848       0.31089246
Cr       4.31843000       4.11438000       3.03663000      -2.83693537      -1.27435598       0.87081007
Cr       1.46911000       0.86779000       0.76880000      -2.40506723      -0.26125473      -2.85612152
Cr       2.83377000       1.59686000       3.31195000       2.38985083       2.62415963       0.73286947
O        2.65725000       0.10567000       1.96843000       1.44847502      -0.29584853       0.56101149
O        1.43135000       2.27710000       2.07888000       0.63204426       1.05249195      -1.10037857
O        4.33932000       1.00661000       4.23046000       0.31637240      -1.55156478       0.60235135
O        2.81408000       3.33011000       4.11472000       0.37689072       0.65482687       0.30027435
O       -0.07837000       0.07923000       1.97456000       2.57944365       0.11783478      -0.27970658
O        4.24913000       2.41353000       2.23394000      -0.27851132       0.20030047      -1.35799763
O        5.57926000       3.26866000       4.03579000       0.94246356       0.22001560       0.96590452
O        1.33650000       0.79580000       4.17835000      -0.60792363      -1.42289150       1.25124635
Zn       7.03525000       4.16503000       1.28365000       0.25495120      -0.67299229      -0.00115577
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.49778395 magmom=10.0004322 free_energy=-91.50753846 stress="-0.04480537443752968 0.0021969238249416353 0.011009566268163587 0.0021969238249416353 -0.05029867202141613 0.002998810423036227 0.011009566268163587 0.002998810423036227 -0.006987569762695666" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73739000       1.70617000       3.16463000      -0.59920314      -0.15460898       0.33296069
Cr       4.20923000       4.09662000       2.94074000       1.05911173      -0.08846620       2.03961315
Cr       1.47034000       0.77968000       0.67752000       0.90771007       0.85189860      -0.67224406
Cr       2.80125000       1.68906000       3.32133000       1.14935312      -1.11928506      -0.20419214
O        2.76108000       0.10472000       2.06795000      -0.65099247       0.69763913      -0.17573592
O        1.47429000       2.32380000       1.95149000       0.24562957      -0.06934576       0.99492041
O        4.46618000       0.80863000       4.32308000      -0.78535368       1.24321186      -1.63464486
O        2.85283000       3.39820000       4.16930000       0.27732940      -0.11928532       0.08707586
O        0.24839000       0.21542000       1.91337000      -2.54766879      -1.79430642       0.25609177
O        4.31747000       2.42839000       2.09734000      -0.96860923      -0.13413278       0.55684179
O        5.67774000       3.31458000       4.06660000      -0.19014923       0.00308367       0.43181529
O        1.32202000       0.64483000       4.27440000       0.34114151       0.69759629      -1.06253816
Zn       6.97193000       4.13478000       1.36217000       1.76170113      -0.01399904      -0.94996380
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.95726748 magmom=9.9999584 free_energy=-90.96045716 stress="-0.03945873371216278 0.013184188513156966 0.000861350142102885 0.013184188513156966 -0.08552018359972315 -0.005808780323702999 0.000861350142102885 -0.005808780323702999 -0.022710007003991856" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67503000       1.78437000       3.25246000       1.62067099      -1.57985722      -2.04317737
Cr       4.15316000       4.02672000       2.97337000       2.33746274       3.41587124       0.65067839
Cr       1.48360000       0.77067000       0.55770000       0.12684614       1.61106369       4.59148828
Cr       2.84101000       1.75719000       3.30267000      -0.33865382      -3.47512333      -0.71012067
O        2.73913000       0.18205000       2.14238000      -0.04581837      -1.38575176      -1.17769099
O        1.56347000       2.33509000       1.98827000      -1.71302467      -0.20597085       0.28587476
O        4.46028000       0.78948000       4.15780000      -0.92918152       1.00057304      -0.59349596
O        2.96076000       3.37707000       4.23742000       0.12166685      -1.31320731      -0.65774010
O        0.23916000       0.03786000       1.86479000      -1.83070667       0.38375121      -0.26135534
O        4.26747000       2.43668000       2.07562000       0.16309076      -0.69133634       0.30734795
O        5.69059000       3.34793000       4.11684000      -0.27105389      -0.11148196       0.01859607
O        1.32925000       0.63066000       4.20026000      -0.08118631       1.30305546      -0.46636386
Zn       6.99210000       4.10608000       1.39612000       0.83988777       1.04841413       0.05595885
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.81844062 magmom=9.9996423 free_energy=-90.8254356 stress="-0.07942274594324177 0.014087781014261572 -0.013080618758208758 0.014087781014261572 -0.045860580753769545 0.029763398579732914 -0.013080618758208758 0.029763398579732914 -0.04610844136716541" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69293000       1.84196000       3.23893000      -0.45486325      -1.53762166      -1.76414173
Cr       4.21748000       4.03472000       3.03620000      -1.11775069       2.41276567      -0.63523376
Cr       1.50045000       0.83498000       0.63244000      -2.25839894      -0.67891014       0.52247225
Cr       2.90975000       1.71605000       3.20884000      -1.44233127      -1.61248560       0.78670313
O        2.60628000       0.09282000       1.96864000       1.53085655      -0.08779568       0.41746029
O        1.37237000       2.24324000       2.09933000       0.35956217       1.27509703      -1.78008161
O        4.33477000       0.85071000       3.99882000       0.91122805      -1.04614704       1.33370412
O        2.97053000       3.18999000       4.36208000      -0.06236412       0.71114067      -1.30257669
O        0.02991000      -0.11876000       1.86060000       2.59808319       1.80232989       0.51539732
O        4.25355000       2.35125000       2.08538000       0.30984135       0.92142223      -0.48022690
O        5.60709000       3.34386000       4.16607000       0.47176139      -0.01160883       0.03384596
O        1.27295000       0.85460000       4.01051000       0.22384929      -1.86087514       2.44285811
Zn       7.05507000       4.11602000       1.42885000      -1.06947372      -0.28731140      -0.09018048
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.52021473 magmom=9.9994212 free_energy=-90.53008395 stress="-0.08499935849269884 0.01805097450839048 -0.024993019496193612 0.01805097450839048 -0.03838742097565377 0.017642234753048772 -0.024993019496193612 0.017642234753048772 -0.027736596030099807" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64871000       1.86758000       3.15215000       1.00182819      -3.47037939       1.27009030
Cr       4.23679000       4.07919000       3.08010000      -0.98917967       0.86218755       1.08088803
Cr       1.39252000       0.83749000       0.74798000       1.07773569      -1.13027793      -3.03357122
Cr       2.93175000       1.61883000       3.12770000      -1.50848727      -0.61642724       1.16392725
O        2.67833000      -0.05794000       1.84219000       0.15514621       1.94993975       2.34416694
O        1.18989000       2.32977000       1.87283000       2.06237745      -0.19064734       1.56162220
O        4.45295000       0.71653000       4.11923000      -1.36837853       1.58924606      -2.00575693
O        2.94694000       3.28271000       4.31137000       0.17594446      -0.25271892      -2.10593594
O        0.26670000       0.02632000       1.96100000      -3.30955897      -0.16368037      -0.19051309
O        4.33401000       2.43268000       1.99235000      -1.75294507       0.23311992       0.63793728
O        5.58764000       3.32827000       4.15293000       1.01202291       0.25130406       0.16434853
O        1.16568000       0.77811000       4.15745000       1.61575577       0.00660065      -0.15776394
Zn       7.10046000       4.12856000       1.47035000       1.82773884       0.93173320      -0.72943941
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.29325957 magmom=9.9999476 free_energy=-91.29337181 stress="-0.0422350866075002 -0.02092309350592167 0.011561197704127677 -0.02092309350592167 -0.07463263399780101 -0.04412528332531764 0.011561197704127677 -0.04412528332531764 -0.026166745173866416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57939000       1.76416000       3.12021000       2.30067657      -0.27235965       0.44923017
Cr       4.22852000       4.11919000       3.16663000       1.10176998       0.06796092      -0.84821836
Cr       1.32556000       0.78515000       0.68966000       1.90635429       0.07171956      -0.71915502
Cr       2.90942000       1.53674000       3.11895000      -1.99544900       3.67386221       1.80276330
O        2.76230000       0.11251000       2.08473000      -0.98606126      -2.90253989      -2.60999767
O        1.39976000       2.31670000       1.84157000      -0.40729542      -0.38408170       1.78179371
O        4.38335000       0.76409000       4.08675000      -0.32234958       0.82989425      -0.30428732
O        2.87872000       3.38967000       3.97138000      -1.24909378      -0.92589782       1.71609033
O        0.12384000       0.17766000       2.04577000       0.05519323      -0.69785742      -0.76876664
O        4.19566000       2.54613000       2.00273000       0.64546197      -0.66764863       0.92602464
O        5.68730000       3.33051000       4.11522000      -0.40649015      -0.08778508      -0.26838800
O        1.29644000       0.62431000       4.27961000      -0.17803652       1.47664569      -0.44278335
Zn       7.20741000       4.18187000       1.47577000      -0.46468033      -0.18191243      -0.71430578
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.52050162 magmom=9.9997916 free_energy=-91.52543426 stress="-0.04030634317192503 -0.004949284877244415 -0.01261099505990245 -0.004949284877244415 -0.05324236277858437 -0.027826317754991923 -0.01261099505990245 -0.027826317754991923 -0.02133587920096556" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58945000       1.69725000       3.09683000       1.72296457       0.13220069       0.64681138
Cr       4.29351000       4.12951000       3.21649000      -1.00077752      -0.67984377      -1.30225012
Cr       1.36201000       0.76950000       0.58481000       0.09073572       0.71025659       2.08979221
Cr       2.85377000       1.60907000       3.18346000      -1.12922869      -0.04254987       0.71377050
O        2.67186000      -0.00683000       1.94541000       0.02982347      -0.02643603       0.04295014
O        1.49269000       2.19017000       2.05357000      -1.57690843       1.67160355      -1.72392584
O        4.25587000       0.83440000       4.16523000       0.94803963       0.27618595      -0.05640614
O        2.66889000       3.39593000       3.99856000       1.40957517       0.27938097       0.05330245
O        0.07469000       0.21830000       1.98922000       1.20715282      -1.31754132      -0.84403453
O        4.15517000       2.53370000       2.14954000       0.51537388      -0.30279700      -0.46675302
O        5.65384000       3.29565000       4.06466000      -0.00066754       0.40983642       1.34789622
O        1.33314000       0.70403000       4.25599000      -0.82102868       0.44742566       0.02560201
Zn       7.26606000       4.20533000       1.43923000      -1.39505440      -1.55772186      -0.52675527
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.25802411 magmom=10.000655 free_energy=-91.25971669 stress="-0.05812670658837765 -0.005499276687485666 -0.0040535058655126275 -0.005499276687485666 -0.04323794328955421 0.00946608736708886 -0.0040535058655126275 0.00946608736708886 -0.032480005602638244" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64032000       1.67639000       3.10068000       0.27896659      -0.30297445      -0.32255361
Cr       4.32261000       4.12378000       3.18221000      -0.78129470      -0.23207433      -1.35681910
Cr       1.40658000       0.79933000       0.56287000      -0.38605530       0.98920932       2.15008966
Cr       2.77475000       1.69418000       3.28370000       0.12461802      -0.22935110      -0.41194667
O        2.60694000      -0.15575000       1.77975000       1.20150147       1.58545508       1.51748153
O        1.34185000       2.31001000       1.98058000       1.30220300      -0.35034012       0.16071089
O        4.33258000       0.85874000       4.32807000      -0.61112517       0.27614481      -1.27861883
O        2.69966000       3.44191000       4.15103000       1.13093855      -0.52759950      -1.49638747
O        0.27308000       0.10147000       1.84590000      -2.36970292      -0.90036055       1.53656912
O        4.21630000       2.47717000       2.21588000      -1.29115050      -0.04503294      -0.54013224
O        5.57809000       3.23863000       4.16702000       0.07517378       0.65257304      -0.59562384
O        1.19990000       0.83875000       4.22033000       1.34682854      -0.94356524       0.06724854
Zn       7.24400000       4.14841000       1.38491000      -0.02090138       0.02791597       0.56998201
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.85002819 magmom=9.9991652 free_energy=-91.85526541 stress="-0.05138052318407666 -0.0164534571268661 -0.003570205603888937 -0.0164534571268661 -0.06293514645698169 0.012082782178118276 -0.003570205603888937 0.012082782178118276 -0.0409828816046596" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67548000       1.66320000       3.10456000      -1.92824302      -0.52799800      -0.71260718
Cr       4.30864000       4.10994000       3.05624000      -0.24465160      -1.01357506       0.58771957
Cr       1.45153000       0.85881000       0.64853000      -0.70895550      -0.91463324       0.76755510
Cr       2.70068000       1.75215000       3.36949000       2.28913964      -1.25229314      -1.47397444
O        2.70723000       0.00884000       1.96509000       0.21918101       0.84734845       0.11181282
O        1.34818000       2.30992000       1.95182000       0.21034089      -0.44797330       0.90159285
O        4.34243000       0.94043000       4.20604000       0.07859252      -0.69429632       0.11999123
O        2.93344000       3.42241000       4.12022000      -0.58436834       1.19389341       0.61652586
O        0.17349000      -0.07531000       1.93060000       0.13862938       1.81871923      -0.39122377
O        4.14813000       2.40293000       2.21218000       0.24015884       0.29354676      -0.88305369
O        5.55077000       3.24472000       4.07971000       1.10048737       0.82693262       0.33051074
O        1.25873000       0.80995000       4.20994000      -0.09315737      -0.83138594       0.32131634
Zn       7.19794000       4.08801000       1.34884000      -0.71715381       0.70171452      -0.29616543
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.99202916 magmom=10.0001692 free_energy=-90.99405698 stress="-0.027277022334889885 0.0019605056516375802 -0.00383779818040895 0.0019605056516375802 -0.07456047356398923 -0.020545887390095167 -0.00383779818040895 -0.020545887390095167 -0.021980694314722587" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62613000       1.65292000       3.09113000      -0.59091584      -1.10246829       1.32396462
Cr       4.29728000       4.05528000       2.89843000      -0.23504833       1.74821796       2.14150083
Cr       1.47214000       0.87629000       0.76166000       0.09454989      -0.29885095      -1.24930799
Cr       2.72431000       1.75548000       3.39660000       1.52960766       0.00884889       1.50408488
O        2.79936000       0.33048000       2.18972000      -0.69312075      -3.77697137      -2.02777130
O        1.42450000       2.21184000       2.07298000      -1.22862158       3.20632842      -0.39077695
O        4.36728000       0.85416000       4.12526000       0.53071233       0.19739167       1.06186812
O        3.02758000       3.52078000       4.26556000      -0.04326983      -1.72564029      -0.55389785
O        0.07183000       0.07989000       1.97777000       0.24527738      -0.47072814      -1.24753274
O        4.14318000       2.41325000       2.12992000       0.53146641       0.61824393      -0.58099866
O        5.70826000       3.29079000       3.92182000       0.40743577      -0.39491996       1.32410365
O        1.34158000       0.62357000       4.29579000      -0.46066399       1.21276027      -1.09500327
Zn       7.10799000       4.05927000       1.29929000      -0.08740910       0.77778786      -0.21023334
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.95896181 magmom=10.0001999 free_energy=-90.96061038 stress="-0.013616868669015098 0.001922947326782014 0.013009829153287817 0.001922947326782014 -0.02733009491059477 0.012896094489060218 0.013009829153287817 0.012896094489060218 -0.0019743062899148754" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55028000       1.61221000       3.13538000       2.67956126       0.50624748       0.13618932
Cr       4.28137000       4.08560000       2.87816000      -0.02824432       0.44226202       2.94990916
Cr       1.50026000       0.86768000       0.77264000       0.89207376       0.86241019      -0.11660108
Cr       2.84154000       1.73434000       3.45831000      -1.61855741      -0.74996728      -0.66711531
O        2.71869000       0.13702000       2.06458000       0.92752086       0.55099072       0.47923109
O        1.40735000       2.48836000       2.10743000       0.63170819      -2.88747295       0.39378512
O        4.45417000       0.74032000       4.32625000      -1.62543755       1.81027758      -2.07073064
O        3.04442000       3.37125000       4.40543000       0.82384602      -0.23835308      -1.24040149
O        0.10174000       0.20606000       1.82601000      -0.70615352      -1.41850788       1.13364315
O        4.24731000       2.50248000       2.02025000      -0.74956736      -0.83401605       0.84979535
O        5.85743000       3.27272000       3.99633000      -1.85063163      -0.14442853      -0.08879420
O        1.30539000       0.65836000       4.22440000       0.04810288       0.62436715      -1.07213680
Zn       7.00348000       4.07852000       1.22442000       0.57577882       1.47619062      -0.68677367
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.84531299 magmom=10.0009394 free_energy=-90.84649915 stress="-0.06238047113688104 0.023770630569420928 -0.0066488798436472605 0.023770630569420928 -0.054049377843723934 0.0076711677292251755 -0.0066488798436472605 0.0076711677292251755 -0.0634195739351535" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.55357000       1.64029000       3.17509000       2.36023234      -0.61526203      -1.96982299
Cr       4.25861000       4.13001000       3.03811000      -0.59380975       0.00124565      -0.50598353
Cr       1.54962000       0.88813000       0.73974000      -0.75789565      -0.62483607       0.91177783
Cr       2.94291000       1.68378000       3.44231000      -2.13115031      -0.68907403      -1.77691913
O        2.70979000       0.00619000       1.96043000       0.71756449       1.32617308       1.26284670
O        1.48393000       2.28309000       2.14786000      -0.18824592       0.85485803      -0.95358344
O        4.36386000       0.84106000       4.35222000       0.04326897      -0.26734605      -1.17628348
O        3.12496000       3.22694000       4.34744000      -0.93653592       1.81181037       0.00066017
O        0.13536000       0.09939000       1.86143000      -0.69177361      -0.14801042       0.41692062
O        4.26488000       2.45173000       2.13394000      -1.10875712      -0.62035593      -0.31141548
O        5.64019000       3.20568000       4.01707000       1.15629913       1.05478582      -0.26714266
O        1.28170000       0.82407000       4.03342000       0.29084124      -1.26010600       2.34344357
Zn       6.93137000       4.15209000       1.13313000       1.83996211      -0.82388243       2.02550180
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.22155938 magmom=10.0006172 free_energy=-91.22635241 stress="-0.06227749235298292 0.008950083800898264 0.005258875382785763 0.008950083800898264 -0.06070404098858763 -0.01330578810303409 0.005258875382785763 -0.01330578810303409 -0.06346797337438717" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63018000       1.64013000       3.10541000       2.13584904      -0.69307363      -0.52245601
Cr       4.19446000       4.13486000       3.17054000       0.04116283       0.03440692      -1.47309159
Cr       1.53685000       0.87963000       0.71804000      -1.79231048      -0.48760433       0.60947696
Cr       2.97263000       1.61285000       3.29400000      -3.04208344       0.18413093       1.53674596
O        2.76164000       0.13888000       2.09661000       0.02780676      -1.34512267      -0.75008385
O        1.51361000       2.14835000       2.02872000      -0.84499332       2.89105838       0.78933395
O        4.35619000       0.83894000       4.34391000       0.74232719      -0.17715578      -0.09748755
O        3.00396000       3.43661000       4.32952000      -0.55810641      -1.41786825      -0.46779767
O        0.11943000      -0.04666000       2.00105000      -0.31198385       0.49462042      -0.96768335
O        4.17305000       2.42706000       2.19947000       0.72059491       0.93698939      -1.29588977
O        5.59699000       3.32099000       3.95783000       1.58459128       0.25816026       0.83854752
O        1.30772000       0.77707000       4.23838000      -0.12992559      -0.16339975       0.19257541
Zn       6.95009000       4.18629000       1.13482000       1.42707109      -0.51514189       1.60780999
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.0679133 magmom=10.0000851 free_energy=-91.06937087 stress="2.276092381237673e-05 -0.007391273924648197 0.018658915610110995 -0.007391273924648197 -0.016945953415824555 -0.027608983607508148 0.018658915610110995 -0.027608983607508148 -0.005013195259327554" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73265000       1.60814000       3.02421000      -0.90023374       2.15253433       1.95967627
Cr       4.13231000       4.13234000       3.21498000       2.26308118      -1.16344845       0.01497201
Cr       1.43602000       0.83439000       0.72938000      -0.10903130       0.44580672       1.31184559
Cr       2.90966000       1.58677000       3.21239000      -0.42349674       1.81137494       1.48129898
O        2.76639000       0.09676000       2.10848000      -1.35398362      -0.38979848      -0.88138524
O        1.38793000       2.41175000       2.00929000       1.12268091      -1.64212800       0.08314266
O        4.50142000       0.83697000       4.30769000      -1.30491701       1.02412468      -1.45015176
O        2.76366000       3.44861000       4.30281000       1.31831397      -1.34062657      -1.01809438
O        0.08401000      -0.00304000       1.97070000       0.64161246       0.32884666      -0.61809710
O        4.24228000       2.53820000       2.08299000      -0.14530796      -0.86304118       1.50050053
O        5.79680000       3.36520000       3.97361000      -1.69027516      -0.34054634       0.21062808
O        1.34104000       0.69875000       4.45877000       0.07606043       0.17895096      -2.32991953
Zn       7.03581000       4.18432000       1.21530000       0.50549658      -0.20204928      -0.26441612
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.6130211 magmom=9.9992187 free_energy=-91.61305025 stress="-0.058007543302931217 -0.00855537467720363 4.340986449126446e-05 -0.00855537467720363 -0.060379656184033126 -0.01228163212753329 4.340986449126446e-05 -0.01228163212753329 -0.061433505396460725" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75973000       1.68657000       3.05480000      -0.86841405      -0.15536404       1.18894164
Cr       4.18926000       4.05290000       3.24585000       0.67879585       0.04527520      -1.12709949
Cr       1.35056000       0.81191000       0.75747000       1.78509039       1.42939857      -2.88152040
Cr       2.84435000       1.66126000       3.22161000       0.33969673      -1.48431378      -0.14817258
O        2.56675000       0.00282000       1.96218000       1.53453762       0.11005129       0.83577192
O        1.44603000       2.38371000       2.04351000       0.09722049      -0.14839269      -0.87294354
O        4.44924000       0.99649000       4.07320000      -0.22013234      -1.62090733       1.31918210
O        2.77905000       3.29021000       4.18655000       0.64658198       1.66052351       0.06869948
O        0.12917000       0.14603000       1.89300000      -1.92068435      -1.64231709       1.58283903
O        4.33878000       2.50060000       2.20165000      -1.66713384      -0.36717230      -1.70409150
O        5.65170000       3.27638000       4.01828000       0.59198800       1.16785392       1.20069684
O        1.34236000       0.68011000       4.23630000      -0.51537269       0.70359967       0.18154103
Zn       7.13303000       4.17236000       1.28350000      -0.48217379       0.30176507       0.35615548
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.42002869 magmom=10.0004542 free_energy=-91.43020872 stress="-0.054108933212814486 0.001844137981819189 -0.01991343216833938 0.001844137981819189 -0.0519696048669243 -0.013053019572559726 -0.01991343216833938 -0.013053019572559726 -0.05314006925621468" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75588000       1.77913000       3.13614000      -1.35462325      -2.11509106      -1.79281387
Cr       4.26951000       3.97466000       3.19921000      -0.66019174       2.79700293      -1.83619658
Cr       1.34158000       0.83255000       0.64637000      -0.35764681      -0.46345799       0.35030049
Cr       2.80332000       1.69265000       3.23333000       0.79819476      -2.04256731      -0.25618110
O        2.57277000      -0.01015000       1.94257000       1.00337044       0.04086203       0.59441691
O        1.53835000       2.26935000       1.87500000      -1.05646883       1.45184841       0.89668544
O        4.32481000       0.84841000       4.13184000       0.21151269       0.38125299       0.35813296
O        2.83316000       3.40116000       4.19701000      -0.29739009      -0.84291525      -0.80676644
O        0.04223000       0.11981000       1.97310000       1.50639538       0.36327127      -0.07324558
O        4.22356000       2.40179000       2.13441000       0.07088472       0.64347121       0.01686565
O        5.56397000       3.29264000       4.21223000       0.96959153       0.52226438      -1.15996403
O        1.26488000       0.74318000       4.02412000       0.40972482      -0.54405963       2.22917301
Zn       7.19507000       4.17103000       1.36537000      -1.24335363      -0.19188200       1.47959312
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.5257443 magmom=10.0003356 free_energy=-91.52707095 stress="-0.03543241611006287 -0.0135526105350095 -0.0031319120219682585 -0.0135526105350095 -0.032604715985629744 0.0011086080628945351 -0.0031319120219682585 0.0011086080628945351 0.009876004770372444" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68866000       1.78202000       3.13839000      -0.21874398      -1.03047734      -0.97856298
Cr       4.29843000       3.99537000       3.03309000      -0.28681713       1.61072624       0.62657715
Cr       1.33617000       0.82926000       0.53684000       1.15068166      -0.60888802       2.71369253
Cr       2.80694000       1.64962000       3.21834000      -0.76017902      -0.93537691       0.05585180
O        2.75948000       0.03145000       2.05414000      -0.56078056       0.76056075      -0.62840531
O        1.41607000       2.31825000       1.86368000       0.22247798      -0.61931373       1.48430783
O        4.27074000       0.72676000       4.29645000      -0.51547407       2.10552483      -1.61238448
O        2.80590000       3.43606000       4.19814000       0.57897918      -1.46250304      -0.74984182
O        0.21613000       0.15663000       2.03049000      -0.81479649      -0.95425274      -1.08030514
O        4.15377000       2.40850000       2.03339000       0.49544922       0.19054091       0.86671072
O        5.66571000       3.33174000       4.16542000      -0.10744511       0.24365599       0.38966480
O        1.20687000       0.73160000       4.17001000       0.48317839       0.05819554      -0.25957367
Zn       7.19492000       4.17079000       1.51603000       0.33346991       0.64160751      -0.82773142
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.98651468 magmom=9.999818 free_energy=-90.99122438 stress="-0.0740438583299043 -0.0016976766198484778 -0.008076959526184094 -0.0016976766198484778 -0.061455897135008306 0.020317419407696803 -0.008076959526184094 0.020317419407696803 -0.014989672928823706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59397000       1.71675000       3.10943000       0.81410197      -0.44876284       1.52166713
Cr       4.29549000       4.08918000       2.92028000       0.00649124       0.27096742       3.07006147
Cr       1.37844000       0.80900000       0.54126000       0.71029247      -0.00730889       0.88656930
Cr       2.80145000       1.59502000       3.22410000      -0.59527633       1.85187325       1.14957948
O        2.80363000       0.16224000       2.05543000      -0.64046293      -0.92683975      -1.80026243
O        1.31705000       2.27955000       2.12187000       1.21831484       0.49559950      -2.11835559
O        4.23186000       0.92941000       4.20491000       1.44868705      -0.90349041      -0.21975806
O        2.88573000       3.27731000       4.06182000      -0.01031717       1.41642680       0.27370964
O        0.28575000       0.08596000       1.89289000      -2.81592980       0.13319085      -0.26059940
O        4.23915000       2.44941000       2.07100000      -0.76732660      -0.96436574      -0.82583217
O        5.67517000       3.30193000       3.99284000       0.13157664      -0.45991314       1.22719410
O        1.23717000       0.72661000       4.29326000       0.25442132       0.23808157      -1.64060847
Zn       7.19906000       4.19015000       1.64948000       0.24542731      -0.69545861      -1.26336501
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.89624943 magmom=9.9995893 free_energy=-90.89908518 stress="-0.11361647707049104 -0.017967515351476036 -0.009885133233370922 -0.017967515351476036 -0.060344813964220846 0.034472191850123395 -0.009885133233370922 0.034472191850123395 -0.03017168413421403" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.54114000       1.64887000       3.11838000       2.62857671       1.40047012      -1.83274398
Cr       4.30505000       4.16961000       2.97825000      -0.55686748      -1.71796790      -0.68545038
Cr       1.46908000       0.80473000       0.58007000      -1.26015174       1.17451657      -0.15965669
Cr       2.76836000       1.62150000       3.29000000       1.08537395       1.52304116      -1.43559750
O        2.66332000       0.11732000       1.72936000       2.13726505      -1.19515394       3.13828635
O        1.39612000       2.26071000       2.03486000      -0.24769588       0.13633276      -0.44138673
O        4.41543000       0.88265000       4.20555000      -2.19450500      -0.74693738      -0.12249019
O        2.96828000       3.47181000       4.02693000      -0.98834597      -0.83232490       0.04311980
O        0.10672000       0.05351000       1.71307000       1.85117300       1.32090798       1.32880018
O        4.26256000       2.45508000       2.03568000      -1.12403867      -0.16753588       0.31016279
O        5.57766000       3.25167000       3.96904000       1.05938717       0.45218698       0.57981879
O        1.28707000       0.73025000       4.10910000      -0.41125968       0.07400721       0.55696739
Zn       7.18730000       4.15992000       1.72599000      -1.97891145      -1.42154277      -1.27982981
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.63549172 magmom=10.000444 free_energy=-90.64197559 stress="-0.07178340306362309 0.01233894308114972 0.00490213811513383 0.01233894308114972 -0.0905455080274256 -0.010879820129503667 0.00490213811513383 -0.010879820129503667 -0.0265916436221162" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57159000       1.66185000       3.03815000       0.58673152      -0.49693842      -0.28118793
Cr       4.33595000       4.15914000       3.03229000      -1.32626915      -1.14409029      -0.33238105
Cr       1.52138000       0.86133000       0.60135000      -0.77246067      -0.44809314      -0.40859219
Cr       2.80447000       1.72888000       3.27070000       0.48727752      -0.33706239      -0.24646300
O        2.74620000      -0.07608000       1.84533000      -1.51348395       2.48609769       0.29408740
O        1.49524000       2.24298000       1.84931000      -0.11461309       0.49940381       1.59800455
O        4.31455000       0.64948000       4.24329000      -0.03485961       2.17348993      -1.68023073
O        2.82034000       3.55615000       4.02524000       0.46011803      -1.32528105      -0.67008876
O        0.19987000       0.21833000       1.78049000      -1.21735411      -2.16311437       0.66911635
O        4.13231000       2.46767000       2.09203000       0.22839214       0.04995946      -0.15438138
O        5.55329000       3.25500000       4.01035000       0.46854718       0.19337180       0.75143510
O        1.28278000       0.79499000       3.99386000      -0.18607901      -0.11029883       1.84695160
Zn       7.10065000       4.05554000       1.74124000       2.93405321       0.62255579      -1.38626998
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.65971349 magmom=10.0000161 free_energy=-90.66165186 stress="-0.04347417884254275 0.0006368665893342688 0.011270495852687953 0.0006368665893342688 -0.10467358379393975 -0.01669311733349692 0.011270495852687953 -0.01669311733349692 -0.02961686420458845" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59242000       1.68996000       2.96937000       2.46244854      -0.77771889       0.79501762
Cr       4.32493000       4.06341000       3.07723000      -0.97028314       2.57820822       1.62342065
Cr       1.50322000       0.90519000       0.58319000      -1.23902161      -1.64349537       1.03562404
Cr       2.89873000       1.79661000       3.23560000      -2.17907466      -2.91174628       0.70828899
O        2.70181000       0.09408000       2.12105000       0.60747487       0.05354030      -2.16650103
O        1.54292000       2.21389000       1.95477000      -1.45698844       0.05317182      -0.17742548
O        4.20113000       0.81550000       3.96560000       1.20536932      -0.00348481       1.51075459
O        2.65725000       3.37303000       3.96189000       1.06801568       1.82071074       1.12351010
O        0.16925000       0.10706000       1.98474000      -0.44891461      -1.09438725      -1.88118885
O        4.12162000       2.53816000       2.05247000       0.93731081      -0.29003115      -1.22755938
O        5.59269000       3.22176000       4.12137000      -0.94022882       0.44941723       0.28187826
O        1.22283000       0.86500000       4.16934000       0.42727522      -0.85901003      -0.37189943
Zn       7.11433000       3.99123000       1.68232000       0.52661685       2.62482548      -1.25392008
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.72892878 magmom=10.0014083 free_energy=-90.73476872 stress="-0.057974665654289895 -0.011774253091135858 0.01077702032712123 -0.011774253091135858 -0.055449575487901165 -0.00671354373816113 0.01077702032712123 -0.00671354373816113 0.018106611582881987" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64819000       1.72481000       2.96872000       0.30606814      -1.86512732       1.40662432
Cr       4.26620000       4.03076000       3.16674000       0.27016382       2.77688995      -0.95284400
Cr       1.41382000       0.84995000       0.59949000      -1.13680976      -0.09340000       1.80096637
Cr       2.90819000       1.75195000       3.23697000      -1.72488286      -1.34761907      -0.27973383
O        2.68649000       0.25313000       2.00343000       0.66768036      -1.94257058       0.28398810
O        1.35856000       2.18919000       2.02605000       1.57752220       2.11408024      -0.98907845
O        4.37761000       0.92091000       4.03903000      -0.88324469      -0.58352796       0.71024030
O        2.71735000       3.44837000       4.14562000       0.88073347      -1.14850619      -1.21746854
O        0.13351000      -0.03707000       1.96213000       0.47331274       1.20125541      -0.44519550
O        4.35622000       2.59945000       1.82176000      -0.92544268      -0.34264897       2.50626987
O        5.51973000       3.19015000       4.22326000       0.07476312       0.39928088      -0.72845930
O        1.17679000       0.76519000       4.23716000       1.27332577       0.06460218      -1.29687654
Zn       7.15168000       4.04424000       1.56649000      -0.85318964       0.76729143      -0.79843281
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.26232071 magmom=10.0003102 free_energy=-91.26294568 stress="-0.06508283363786306 0.003794258280316557 -0.005091438898869246 0.003794258280316557 -0.06595508556181275 -0.0071261212601511454 -0.005091438898869246 -0.0071261212601511454 -0.029011304912682445" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64871000       1.72236000       3.04263000       2.32991405      -1.67550773       0.93795511
Cr       4.22530000       4.06152000       3.18751000       1.55456578       1.16071550      -1.63749615
Cr       1.31767000       0.78117000       0.67170000       2.65133872       1.11892309      -0.49430818
Cr       2.89401000       1.69480000       3.19234000      -1.20648129      -1.27108706      -0.09182865
O        2.73960000       0.09882000       1.93923000      -0.63011954       0.75248996       1.07112872
O        1.40601000       2.37446000       1.97364000       0.87896428      -1.55357711       0.58670829
O        4.41569000       0.83822000       4.30076000      -1.42769187       0.65365390      -1.62089811
O        2.90234000       3.39991000       4.26188000      -0.99345054      -1.01340104      -0.59964274
O        0.19703000       0.07611000       1.90446000      -1.88316524      -0.92368788       0.95539385
O        4.41917000       2.56720000       2.00332000      -2.72435204      -0.19646091       0.12566337
O        5.49283000       3.22402000       4.15274000       1.02272448       0.71518072       0.51601296
O        1.27745000       0.67622000       4.07489000       0.37882795       1.37428245       0.86878034
Zn       7.14334000       4.14005000       1.43196000       0.04892525       0.85847612      -0.61746880
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.6911475 magmom=9.999988 free_energy=-91.70523813 stress="-0.04828924417918957 -0.003221482508852747 -0.004538218892726961 -0.003221482508852747 -0.04203608113840229 -0.008540112389836216 -0.004538218892726961 -0.008540112389836216 -0.04336039171843095" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65683000       1.68017000       3.16890000       0.60811985       0.42608272      -0.18147852
Cr       4.23980000       4.08950000       3.13075000      -0.40036713       0.13571474       0.54121750
Cr       1.35452000       0.77044000       0.70767000       0.46230371       0.35049687      -0.13355179
Cr       2.88917000       1.61668000       3.15543000      -1.17851918       0.15139920       2.23477103
O        2.68991000       0.06309000       2.06065000       0.43903833      -0.48697035      -1.50313608
O        1.55193000       2.31151000       2.01152000      -1.65702008       0.49554267      -0.88126684
O        4.28820000       0.84609000       4.24866000       1.08618562      -0.22000188      -0.30739861
O        2.91568000       3.27221000       4.27792000       0.01405985       0.84830988      -0.48915131
O        0.06717000       0.12000000       1.99323000       0.47218525      -0.42787881      -0.21909204
O        4.18034000       2.45594000       2.18706000       1.17974078       0.07423573      -1.38065643
O        5.68090000       3.30742000       4.07793000       0.22250021       0.23168884       0.09481249
O        1.37644000       0.79693000       4.04568000      -0.97712664      -0.68162742       1.90825450
Zn       7.12425000       4.24202000       1.30606000      -0.27110057      -0.89699217       0.31667609
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-92.01428158 magmom=9.9997583 free_energy=-92.01455746 stress="-0.03530151597253915 0.0022748326699338142 -0.006721202288311409 0.0022748326699338142 -0.017580096934591345 0.005822450707926346 -0.006721202288311409 0.005822450707926346 -0.02084461143448986" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67055000       1.67212000       3.26236000       0.33921993       0.69645429      -2.11382202
Cr       4.23472000       4.08150000       3.10955000      -0.31112913      -0.06477621       0.31901485
Cr       1.41826000       0.79050000       0.70217000      -0.24611343      -0.28724954       1.08432007
Cr       2.84916000       1.57824000       3.22671000      -0.66608689       0.59372251       0.18287635
O        2.65993000       0.01131000       1.96099000       0.55766617       0.45939962       0.61551222
O        1.39162000       2.25249000       1.94148000       0.03905211       0.77951452       1.04760371
O        4.42992000       0.77886000       4.21739000      -1.25409123       0.86879805      -0.55282955
O        2.92897000       3.38764000       4.25540000       0.21880236      -1.07500910      -0.89405038
O        0.08301000       0.10594000       2.05653000       0.09844701      -0.33010463      -0.98506680
O        4.19180000       2.41814000       2.12673000       0.46182023      -0.06613942       0.83579141
O        5.81687000       3.36911000       3.96808000      -0.48672498      -0.16321880       0.52079340
O        1.26601000       0.78115000       4.32535000       0.64152182      -0.53927066      -0.73449023
Zn       7.09423000       4.28617000       1.20870000       0.60761604      -0.87212063       0.67434695
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.28691852 magmom=9.9991203 free_energy=-91.28692089 stress="-0.05483864510276595 -0.007120487904949961 0.005669977430742947 -0.007120487904949961 -0.031129912740267097 0.005261487223419108 0.005669977430742947 0.005261487223419108 -0.038182084319426865" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70649000       1.71969000       3.24327000      -1.01497820      -1.97418577      -0.55059634
Cr       4.21907000       4.05172000       3.10382000       0.39271084       0.54829832      -0.36868588
Cr       1.45541000       0.81170000       0.73949000      -1.20005355      -0.19626630      -0.05625911
Cr       2.75316000       1.58624000       3.33334000       1.54240262      -0.00161537      -1.02070324
O        2.72154000       0.06509000       1.94693000       0.00259537      -0.07465215       1.61758059
O        1.22061000       2.31021000       2.00423000       2.15658552       0.34877289      -0.13977003
O        4.41229000       0.77264000       4.18468000      -0.40377306       1.00530106      -0.56147098
O        2.95159000       3.35839000       4.13488000      -0.57614182      -0.37822542       0.77006739
O        0.23281000       0.01878000       1.94093000      -1.75672903      -0.37994576       0.58742154
O        4.32917000       2.40671000       2.19167000      -1.71389520      -0.29166852      -0.24340962
O        5.77423000       3.39520000       3.91148000       0.29096313       0.46201964       1.50792639
O        1.27919000       0.65484000       4.47725000       1.61292961       1.34633619      -2.95980031
Zn       7.08738000       4.27885000       1.12863000       0.66738378      -0.41416881       1.41769960
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-89.88426483 magmom=9.9999333 free_energy=-89.88809398 stress="-0.05334875664789129 -0.017184121290106397 0.021131055159883158 -0.017184121290106397 -0.038221110896889204 0.022338699438847788 0.021131055159883158 0.022338699438847788 -0.08967201316934859" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75100000       1.71096000       3.15300000      -1.48453936      -0.99885792      -0.42012400
Cr       4.24592000       4.04041000       3.05504000      -0.68782766      -0.37157411      -0.18355422
Cr       1.44811000       0.85218000       0.78156000      -0.12991224      -0.10888714      -1.33140816
Cr       2.68167000       1.61051000       3.41477000       6.51654093       3.33102256      -1.74481272
O        2.76449000       0.19707000       2.17383000      -0.59794153      -1.46413001      -2.57829350
O        1.44330000       2.42865000       2.04701000      -0.33829370      -1.01805336      -0.63236003
O        4.22849000       0.88224000       4.13229000       1.74690110      -0.79374210       1.74140705
O        2.80109000       3.23052000       4.20779000       0.50124799       1.91515836       0.63390207
O        0.20339000      -0.12645000       1.79704000      -0.26805247       1.38332900       1.48399492
O        4.20821000       2.34424000       2.34383000       0.02728621       1.07134330      -1.68405805
O        5.69378000       3.41101000       4.03391000       0.49610201      -0.71811257      -1.37968172
O        1.47976000       0.67424000       4.17856000      -5.19742189      -2.09640891       2.86688653
Zn       7.11749000       4.22870000       1.11108000      -0.58408941      -0.13108709       3.22810181
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.59887649 magmom=10.0006291 free_energy=-90.60898595 stress="-0.05962025776677717 -0.002936913988702737 -0.01779993641759674 -0.002936913988702737 -0.07633698456973516 -0.003715313382258536 -0.01779993641759674 -0.003715313382258536 -0.031094008359156308" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73889000       1.63980000       3.03279000      -1.36801112      -0.65575880      -0.20325808
Cr       4.25276000       4.02388000       2.99172000      -0.23356155       1.29455209       1.02707388
Cr       1.42517000       0.90483000       0.73471000      -0.66642909      -1.57285747      -0.08000037
Cr       2.82053000       1.76417000       3.44173000      -0.28517132      -1.93506093       0.23626872
O        2.68383000       0.11212000       2.02396000       0.70519554      -0.10601320       0.55369227
O        1.65951000       2.35702000       1.95031000      -1.86460702       0.01542214       1.18938081
O        4.41753000       0.90582000       4.37251000      -1.17521829       0.75349395      -0.85016112
O        2.72751000       3.43937000       4.45611000       0.87675164      -1.38950397      -1.74237525
O        0.15043000       0.01675000       1.89710000      -0.96891219       0.48495542      -0.01239337
O        4.10880000       2.37631000       2.21663000       0.89736951      -0.51502753      -1.13603560
O        5.65216000       3.20858000       3.92690000       0.51669146       1.40882725       2.08560845
O        1.03516000       0.54527000       4.16785000       3.71892133       1.73569965      -0.81960349
Zn       7.12434000       4.15402000       1.24907000      -0.15301889       0.48127139      -0.24819682
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.22324987 magmom=10.0003994 free_energy=-91.23206702 stress="-0.033261257590558896 -0.0029091183515539665 -0.00773841097107588 -0.0029091183515539665 -0.06823413140644426 -0.007520574444522565 -0.00773841097107588 -0.007520574444522565 -0.0029485335940310836" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67424000       1.61396000       2.98209000      -0.21292399       1.78943447       2.08799533
Cr       4.24874000       4.03249000       3.00281000       0.42906275       1.54792665       0.68413493
Cr       1.39969000       0.87699000       0.70364000       0.98346223      -0.21314687       0.29077879
Cr       2.92581000       1.82561000       3.44217000      -1.79765991      -3.27910410      -1.07789113
O        2.67880000       0.00251000       1.97131000       0.20740925       0.73531112       0.26582830
O        1.53750000       2.27564000       2.06211000      -0.58332368       0.59175936       0.09875800
O        4.38141000       1.03231000       4.37506000      -0.29725886      -0.26275147      -1.25307553
O        2.83037000       3.39573000       4.33524000       0.04379473       0.23985039      -1.00512629
O        0.04501000       0.11073000       1.95758000       0.27400246      -1.53114115      -1.19278213
O        4.17809000       2.36643000       2.01504000      -0.11503868       0.17671448       1.02802024
O        5.64717000       3.21010000       4.02464000      -0.00390530       0.15953511       0.18147187
O        1.14889000       0.67235000       4.10729000       1.35450712       0.18760090       0.62005845
Zn       7.11248000       4.11542000       1.34485000      -0.28212811      -0.14198891      -0.72817082
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.51601817 magmom=10.0000143 free_energy=-91.51626179 stress="-0.04633984986806768 0.003031944373008292 0.013189904674459723 0.003031944373008292 -0.04536348578330223 0.016552049683984504 0.013189904674459723 0.016552049683984504 -0.014713118081968707" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59824000       1.70514000       3.04352000       2.58318176      -2.25584812       0.55229492
Cr       4.27683000       4.02975000       3.06300000       0.28394193       3.04189826       0.39377621
Cr       1.42147000       0.83591000       0.70026000       0.19808893       0.59137438       0.61722159
Cr       2.95030000       1.76594000       3.35808000      -3.44776498      -2.10651497      -1.19200450
O        2.66680000       0.04498000       2.00976000       0.60464046       0.30118476      -0.35799802
O        1.38790000       2.27153000       2.12639000       0.96573452       0.69571169      -1.56880160
O        4.28186000       0.99622000       4.26203000       1.25816802      -1.12017891       0.40798146
O        2.88324000       3.41162000       4.13854000      -0.28706334       0.62768630      -0.18447641
O        0.10121000      -0.00664000       1.88225000       0.31803367       0.52645378       0.35303095
O        4.22099000       2.42341000       2.00714000      -0.61612021       0.48946867       0.45383720
O        5.59449000       3.31721000       4.09011000       0.03422840      -0.08481158      -0.12162037
O        1.42775000       0.78154000       4.09808000      -1.87262586      -0.76583471       0.80651650
Zn       7.08515000       4.08261000       1.37493000      -0.02244329       0.05941043      -0.15975793
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.60835369 magmom=10.0000492 free_energy=-91.61472775 stress="-0.03269526172079817 0.005791463574950201 -0.008866589167245949 0.005791463574950201 -0.07121485127715078 -0.01302304687206181 -0.008866589167245949 -0.01302304687206181 -0.02372265195145706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58528000       1.74652000       3.13875000       2.96979451      -2.74043968      -0.42163690
Cr       4.29809000       4.09635000       3.11156000      -1.13134022       1.84924476       0.51342335
Cr       1.45129000       0.82356000       0.69376000       0.21735708       0.78169322      -0.27938508
Cr       2.88141000       1.64753000       3.19540000      -1.43710099       0.77201702       1.04267727
O        2.74920000       0.16534000       1.99391000       0.30101609      -1.19729479      -0.07286198
O        1.37752000       2.30734000       1.96759000       0.37483958      -0.31030243       1.00933135
O        4.41692000       0.73969000       4.27014000      -1.30886486       1.69352888      -1.38653585
O        2.82873000       3.54309000       4.13798000       0.92118681      -2.21014218      -0.97000364
O        0.25322000       0.05253000       1.92871000      -1.92707089      -0.25002679      -0.00337108
O        4.23875000       2.52975000       2.05078000      -0.35015107      -0.60607083       0.45176898
O        5.61594000       3.31183000       4.12364000       0.14503732       0.42031509       0.13923951
O        1.30725000       0.74708000       4.17621000       0.08054536       0.50005643       0.06881961
Zn       7.05498000       4.06237000       1.38665000       1.14475128       1.29742131      -0.09146553
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.43020867 magmom=10.0002194 free_energy=-91.43255987 stress="-0.0554174450727324 0.018563527437536306 -0.005233968484581198 0.018563527437536306 -0.0620527553325287 -0.011094063569049429 -0.005233968484581198 -0.011094063569049429 -0.056800927206489424" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63122000       1.70138000       3.22971000      -0.91524985       1.21411164      -2.41599304
Cr       4.26764000       4.22335000       3.16543000      -0.16908414      -3.40006717      -1.24670602
Cr       1.46679000       0.81600000       0.65386000      -1.58506563      -1.25023305       1.01324456
Cr       2.79299000       1.58050000       3.07864000       2.40259954       2.55240733       2.66040827
O        2.86938000       0.10642000       1.94367000      -2.72374200      -0.09947882       0.24704378
O        1.43708000       2.25861000       1.97864000      -1.08346807       0.75988305      -0.20955495
O        4.39461000       0.75271000       4.07682000      -0.90372788       0.26646073       0.43649347
O        2.91310000       3.35638000       4.13067000       0.17735556       0.29400934       0.06235328
O        0.15089000       0.15978000       1.99450000       0.00781874      -0.69845569      -0.71302171
O        4.23427000       2.54435000       2.15262000       0.11569888      -0.20073586       0.13495802
O        5.71206000       3.26111000       4.14966000      -0.19430804       0.76936706      -0.34859155
O        1.15136000       0.78290000       4.21775000       2.70344228       0.37628250       0.62571816
Zn       7.08224000       4.09925000       1.39719000       2.16773061      -0.58355106      -0.24635226
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.96776212 magmom=10.0002221 free_energy=-90.9748465 stress="-0.05705496501650113 -0.0013252997156703986 0.0034955148373114996 -0.0013252997156703986 -0.02301637144198678 0.02001494583286832 0.0034955148373114996 0.02001494583286832 -0.04384046239853858" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64084000       1.72624000       3.22503000      -0.32897763       0.32261345      -0.50970455
Cr       4.23451000       4.24223000       3.18092000       0.69669013      -1.72762682      -0.14116394
Cr       1.40762000       0.72177000       0.62214000      -1.87514447       0.80371037      -0.75795367
Cr       2.77869000       1.62751000       3.09409000       0.01537991      -0.02232758       0.90896687
O        2.52788000      -0.04635000       1.85732000       2.72470342       0.23547339       1.12321429
O        1.31916000       2.27997000       1.95654000       0.21296526       0.14619157      -0.28995321
O        4.24579000       0.81020000       3.97478000       1.99317269      -1.21163530       1.26415583
O        3.05675000       3.15702000       4.20842000      -1.15056869       1.91211670       0.66998722
O        0.08220000       0.18652000       1.92822000       0.18732470      -0.56469771       0.66033220
O        4.23291000       2.50929000       2.31593000      -0.23566910       0.85258484      -2.37952558
O        5.74186000       3.31026000       4.05573000      -0.05685885       0.64176926       1.02403402
O        1.36701000       0.86269000       4.36064000      -1.05377765      -1.06979036      -1.08362407
Zn       7.23012000       4.13937000       1.39829000      -1.12923972      -0.31838180      -0.48876542
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.18689769 magmom=9.9995533 free_energy=-90.19138185 stress="-0.06448690161164035 -0.02175601133949589 0.022019978641545788 -0.02175601133949589 -0.0453228825382196 -0.012861749193238509 0.022019978641545788 -0.012861749193238509 -0.02196810980953243" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.64207000       1.81268000       3.17298000       0.47231196      -1.26521334      -0.86201144
Cr       4.23435000       4.16002000       3.21240000       0.29196435       0.05940950      -1.01824887
Cr       1.27723000       0.64493000       0.55552000       1.35868105       2.48968474       2.67707060
Cr       2.75894000       1.68971000       3.21778000       0.14160193      -1.59531984      -0.88017307
O        2.47039000      -0.09581000       1.90981000       2.50107729       2.09888301       0.23589165
O        1.17431000       2.34221000       1.81932000       1.71080263      -0.38835636       1.10570654
O        4.41965000       0.67043000       4.09856000      -1.21689502       1.66809347      -1.20158999
O        2.96276000       3.27246000       4.35356000      -0.20686307      -1.39394975      -2.01146628
O        0.14867000       0.13726000       1.93568000      -0.76902748       0.19440451       1.54323968
O        4.18555000       2.54062000       2.14980000      -0.54778158      -0.61099535       0.75326640
O        5.69514000       3.43945000       4.04544000       0.48037065      -0.95998034       1.02734529
O        1.43435000       0.71918000       4.35275000      -1.52114991       0.62583289      -0.82287482
Zn       7.36890000       4.15837000       1.36747000      -2.69509280      -0.92249315      -0.54615570
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.80711709 magmom=10.0000585 free_energy=-90.8170675 stress="-0.0214820640016669 -0.014057830508570106 0.0020644988617724313 -0.014057830508570106 -0.04371374301107266 -0.028600851600942303 0.0020644988617724313 -0.028600851600942303 -0.035071750879714245" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66264000       1.85116000       3.08215000      -0.53898076      -2.09597037      -0.04724898
Cr       4.26812000       4.07604000       3.18824000       0.13747703       0.59781487      -1.36712643
Cr       1.23830000       0.69586000       0.60860000       1.97726259       1.53203171       1.29242990
Cr       2.73579000       1.66915000       3.30502000       1.06873954      -1.98547709      -1.62991706
O        2.85796000       0.16207000       2.07859000      -1.72041678      -1.18202493      -0.62673568
O        1.33361000       2.30120000       1.90512000       0.65332797       0.28073056       0.14993339
O        4.43815000       0.81040000       4.04600000      -1.77553800       0.68534857       0.99042838
O        2.72606000       3.24767000       4.23366000       0.86155307       1.17359638       0.35286938
O        0.17697000       0.14234000       2.13753000      -0.75086502      -0.93770914      -2.19839991
O        4.08537000       2.49226000       2.09096000       0.68000192       0.50105079       0.90186981
O        5.67477000       3.36142000       4.15489000       0.33479041       0.17133240      -0.47528442
O        1.19104000       0.65388000       4.15234000       0.33096100       1.18819032       1.11136471
Zn       7.37674000       4.13481000       1.31449000      -1.25831297       0.07108594       1.54581690
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.26750308 magmom=9.9996881 free_energy=-91.27499779 stress="-0.037843173937793115 -0.012290957847186182 -0.02987829408351831 -0.012290957847186182 -0.04867319284128704 -0.011990080950256244 -0.02987829408351831 -0.011990080950256244 -0.04405572103202669" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65912000       1.78502000       3.02239000      -0.18267363      -1.60831027       0.60167014
Cr       4.29790000       4.05559000       3.10509000      -1.45332798       1.62763698       0.98911393
Cr       1.32860000       0.81349000       0.70440000       0.97333836       0.46833379      -1.21810246
Cr       2.76083000       1.59783000       3.30260000       0.92715728       1.91534149       1.09136443
O        2.86727000       0.14869000       2.08133000      -1.39448705      -1.32211090      -0.89969631
O        1.51236000       2.28032000       2.01773000      -1.24720408       0.47309551      -0.64039955
O        4.25252000       1.01295000       4.15802000       0.69281684      -1.24673110       1.22121415
O        2.66063000       3.36851000       4.19102000       1.29136324      -0.54892199      -0.63198191
O        0.15707000       0.06908000       1.99204000      -0.02310799       0.29322586       0.00116912
O        4.14025000       2.48638000       2.18750000      -0.59054974      -0.56184268      -1.61615709
O        5.65032000       3.25213000       4.09619000       0.31560718       1.32770996       0.96462591
O        1.05005000       0.77350000       4.15965000       1.81967067      -0.60030453       0.00285229
Zn       7.31148000       4.11294000       1.33323000      -1.12860312      -0.21712213       0.13432735
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.92501586 magmom=10.0000343 free_energy=-91.92757114 stress="-0.046734656209508466 -0.016076961101291337 -0.0012756057999270488 -0.016076961101291337 -0.030461702609061066 0.011113390857687892 -0.0012756057999270488 0.011113390857687892 -0.014874300461393927" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63769000       1.66395000       3.02852000      -0.22870929      -0.16409563       1.00888717
Cr       4.26289000       4.11004000       3.09627000      -0.77921252      -1.09371453       0.49665375
Cr       1.44795000       0.92021000       0.69698000      -0.66890558      -0.85079946      -0.61754749
Cr       2.80589000       1.60975000       3.32842000       0.42383703       1.18350315      -0.20390335
O        2.62201000      -0.07681000       1.91554000       1.55798039       1.48372904       0.19824271
O        1.42553000       2.30829000       2.01273000       0.58032057      -0.21236691       0.71909942
O        4.29584000       0.95470000       4.44813000       0.36290706      -0.08623181      -1.73139866
O        2.84685000       3.51710000       4.12839000      -0.09752673      -0.74363882      -0.47248013
O        0.18260000       0.07643000       1.84829000      -0.87424171      -0.27934943       0.64773430
O        4.18197000       2.44713000       2.11336000      -0.80512714      -0.20678941       0.36458093
O        5.60075000       3.30872000       4.03182000       0.09413468       0.33531781       0.61567443
O        1.21232000       0.77322000       4.20933000       0.77437624      -0.00571701      -0.36750660
Zn       7.20669000       4.09182000       1.36377000      -0.33983299       0.64015300      -0.65803649
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.82507266 magmom=10.0002907 free_energy=-91.82565051 stress="-0.06386371750881562 -0.0024387809117130768 0.007863787129604333 -0.0024387809117130768 -0.03413073410264557 0.02273897218760365 0.007863787129604333 0.02273897218760365 -0.03204655613084827" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57951000       1.58911000       3.09665000       1.77950639       0.98879780      -0.30881121
Cr       4.24029000       4.10492000       3.09476000       0.96612460      -0.03224122      -0.89649981
Cr       1.52026000       0.94815000       0.64783000      -0.50284949      -1.26093976       2.28218995
Cr       2.87425000       1.66167000       3.33213000      -1.41483613      -0.01583503      -0.68851989
O        2.63475000      -0.01042000       1.86176000       0.89955732       0.36313849       1.26704643
O        1.39099000       2.27875000       2.11712000       0.45614046       0.74305780      -0.55311129
O        4.38664000       0.92395000       4.35179000      -0.51842618       0.58301213      -1.37720811
O        2.90454000       3.49943000       4.09313000      -0.83456797      -0.50363622       0.16900342
O        0.12476000       0.12051000       1.87426000      -0.11151278      -0.52666585      -0.04549031
O        4.16357000       2.39122000       2.13856000       0.21461704       0.44102698      -0.23822226
O        5.59013000       3.32517000       4.02738000       0.51398033      -0.38910705       0.30781753
O        1.42757000       0.75189000       4.20132000      -1.88159999      -0.49295175       0.32113026
Zn       7.09666000       4.09882000       1.35728000       0.43386638       0.10234368      -0.23932470
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.62977938 magmom=10.0006413 free_energy=-91.63438276 stress="-0.02802982326478846 0.004900958800709021 -0.006558410591931664 0.004900958800709021 -0.05172843914587723 0.0013802533698786576 -0.006558410591931664 0.0013802533698786576 -0.0193139010258113" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57973000       1.60420000       3.15673000       2.93991371       0.00688526      -1.22461966
Cr       4.28728000       4.07400000       3.03210000      -0.69820514       2.73316510       0.53048459
Cr       1.54881000       0.89491000       0.66675000      -1.75148791      -0.76693572       1.84036780
Cr       2.91622000       1.73296000       3.28494000      -2.58512534      -0.07878272       0.83872070
O        2.78941000       0.24436000       2.05086000      -0.41870377      -1.52810489      -0.38567019
O        1.46388000       2.30430000       2.10434000      -0.67085235       0.38958453      -0.84934063
O        4.33777000       0.82083000       4.16695000      -0.05665957      -0.26540875       0.59047434
O        2.74539000       3.38846000       4.23929000       1.63443346      -0.53974072      -0.66639143
O        0.09454000       0.12114000       1.92342000       0.35213357      -0.22357019      -0.15599720
O        4.25301000       2.46263000       2.11603000      -0.23789198      -0.70350078      -0.66393984
O        5.63240000       3.19650000       4.04978000       0.31714297       0.13740015       0.84208981
O        1.34697000       0.67255000       4.24132000      -0.12602305       0.65241374      -0.84754287
Zn       6.99314000       4.11412000       1.32635000       1.30132542       0.18659499       0.15136459
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.35352481 magmom=10.0000945 free_energy=-90.3629157 stress="-0.01698344161108358 0.015129231350221936 -0.01162530577977087 0.015129231350221936 -0.056285208977130026 -0.028759606214321314 -0.01162530577977087 -0.028759606214321314 -0.02825396093808736" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68836000       1.64878000       3.14925000      -0.86046549      -0.77471604      -0.85070641
Cr       4.29677000       4.09938000       3.00617000       1.19610266       0.36468520       2.02081115
Cr       1.46611000       0.76493000       0.75604000      -0.14124458       0.98616160      -1.53299626
Cr       2.88141000       1.85673000       3.25032000      -0.35312586      -2.59416969      -0.23662963
O        2.80674000       0.24478000       2.18949000      -0.30853230      -0.66444077      -1.41792359
O        1.44743000       2.37563000       1.91498000       0.07437717      -0.88290932       1.62723291
O        4.32002000       0.55205000       4.24927000       0.64984325       2.17345461      -0.91193102
O        2.91578000       3.31669000       4.37164000       0.80202198       0.51714495      -0.45481684
O        0.23106000       0.06473000       1.98169000      -2.14334194      -0.17389014      -0.60801562
O        4.43852000       2.55833000       1.92475000      -1.30689885      -1.19477995       1.61669351
O        5.64724000       3.13383000       4.16064000      -0.07406358       0.74109631      -0.98461846
O        1.16172000       0.64818000       4.15335000       1.60222355       0.72910041       0.75528289
Zn       6.91800000       4.14088000       1.29627000       0.86310401       0.77326283       0.97761736
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.61286695 magmom=10.0000681 free_energy=-90.61314053 stress="-0.0933988796411727 0.02847739026875707 0.0010408669358608583 0.02847739026875707 -0.021248451929726225 0.008260487806513873 0.0010408669358608583 0.008260487806513873 -0.052899015264422464" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71850000       1.67883000       3.11597000      -0.07428771      -1.54617126       0.78356960
Cr       4.32537000       4.06828000       3.10380000      -0.23782518       1.73720000      -1.20997435
Cr       1.32610000       0.66092000       0.75940000       1.72107658       1.86202811      -0.50437716
Cr       2.87756000       1.91409000       3.19775000      -0.40369364      -3.66362644       0.10851000
O        2.66707000       0.06561000       2.07913000       0.23188038       1.63378570       0.68758878
O        1.44404000       2.29677000       1.99977000      -0.55211179       0.76415068      -0.49983896
O        4.52548000       0.67362000       4.20917000      -1.54625024       1.56816444      -1.71244145
O        3.28959000       3.32674000       4.39916000      -1.88550689      -0.99788386       0.40358150
O        0.10506000      -0.06557000       1.98256000      -1.08145317      -0.03432206      -0.04152259
O        4.38918000       2.49334000       2.00096000      -1.22203673       0.20789919       0.93791563
O        5.66841000       3.27719000       4.08144000       1.66772498      -0.49834223       0.37960703
O        1.28007000       0.75745000       4.11480000       1.34008131      -0.06987910       0.92934776
Zn       6.88770000       4.19571000       1.30351000       2.04240211      -0.96300317      -0.26196578
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.58534892 magmom=10.0005476 free_energy=-90.59322496 stress="-0.06642154929639578 0.003044154456307493 0.04835573857725836 0.003044154456307493 -0.021053295424543997 0.019162534536716666 0.04835573857725836 0.019162534536716666 -0.04619392634942137" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72306000       1.68094000       3.10921000       2.08594570      -0.00771972       0.22003125
Cr       4.35435000       4.06124000       3.19149000      -0.41736764       2.05658096      -0.25558870
Cr       1.24774000       0.64991000       0.69894000       0.21404578       1.54088925       0.47762293
Cr       2.88327000       1.78998000       3.16224000      -1.56267203      -1.59827802       2.06132922
O        2.56732000       0.21540000       2.01158000       1.51565619      -1.07704264       0.09745048
O        1.39141000       2.28541000       2.01689000      -0.41048369       0.91494368      -1.50435149
O        4.54582000       0.93782000       4.14083000      -2.13594728      -1.14883264       0.75164643
O        3.21323000       3.24834000       4.48591000      -0.64252573      -0.63368340      -0.92603355
O       -0.07414000      -0.08274000       1.93906000       2.20914044       1.31248200       0.92344145
O        4.22547000       2.42967000       2.17574000       1.61168108       0.96511885      -1.84070772
O        5.91503000       3.35559000       3.97680000      -0.32856378      -0.51596156       0.71508790
O        1.54377000       0.85072000       4.17061000      -1.63063121      -0.95109322      -0.08494181
Zn       6.92884000       4.20551000       1.30314000      -0.50827785      -0.85740354      -0.63498639
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.09641307 magmom=10.0007605 free_energy=-91.1065422 stress="-0.0036766060080559134 0.0010224864654322637 0.01340409681504198 0.0010224864654322637 -0.03131497475287589 -0.027582097295823928 0.01340409681504198 -0.027582097295823928 -0.002211111056052679" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.79551000       1.68593000       3.11738000      -1.24327281       1.07173907       0.22907031
Cr       4.35777000       4.13285000       3.24246000       0.16685019      -1.50662005      -1.15781028
Cr       1.20893000       0.71318000       0.64683000       1.59245094       0.75823138      -0.36430019
Cr       2.84093000       1.62361000       3.22174000       1.04088357       1.92712043      -0.11984744
O        2.66786000       0.21409000       1.94634000       0.05623562      -0.82065655       0.12330695
O        1.33334000       2.35461000       1.80867000       1.03522748      -0.92820310       1.32842410
O        4.33760000       0.89197000       4.28294000       0.55147681      -0.15511586      -1.36213400
O        2.94687000       3.23123000       4.41974000       0.59794571       1.00826173      -1.25011927
O        0.15791000       0.10796000       2.01277000      -1.68987760      -1.66228409       0.36445924
O        4.35358000       2.54183000       2.14846000      -0.80906191      -0.60380517       1.03213979
O        5.96942000       3.35324000       4.00054000      -1.15577857       0.36634980       0.93435203
O        1.44128000       0.74854000       4.20421000      -1.05501071       0.28856002       0.57938960
Zn       6.96241000       4.17685000       1.27317000       0.91193126       0.25642238      -0.33693084
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.29416964 magmom=9.9996764 free_energy=-91.29814252 stress="-0.038705706184275386 0.025013799003001908 -0.010714935130827243 0.025013799003001908 -0.057953326583705445 -0.013731892685473396 -0.010714935130827243 -0.013731892685473396 -0.05155827206413322" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.80023000       1.74396000       3.12934000      -0.69854144      -1.16875328      -0.12309530
Cr       4.36245000       4.11947000       3.22904000      -1.63355172       0.12008783      -1.09020000
Cr       1.25324000       0.80243000       0.59432000       0.70281414      -0.56513851       1.56798920
Cr       2.84356000       1.57469000       3.26136000       0.22830601       1.76227786      -0.79462477
O        2.72768000       0.08827000       1.96317000      -0.76761940       0.12273815       0.57322842
O        1.44278000       2.26522000       1.89530000       0.32848919       0.66068723       0.75455270
O        4.26160000       0.80674000       4.22000000       0.68094249       0.64645667       0.03048428
O        2.84244000       3.42170000       4.14262000       0.42550756      -0.91297026       0.09693082
O        0.20076000       0.09433000       2.08465000      -1.08630819      -0.81785240      -1.37275304
O        4.37319000       2.54554000       2.27804000      -1.76783787      -0.94877547      -1.38149719
O        5.74824000       3.36076000       4.12982000       0.51860355       0.40933209      -0.48165867
O        1.16095000       0.68448000       4.29592000       2.00934523       0.96047294       0.05354939
Zn       7.02778000       4.15246000       1.23911000       1.05985047      -0.26856285       2.16709416
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.65198986 magmom=10.0007656 free_energy=-91.65737573 stress="-0.07424384468336888 -0.005760978334205886 0.009832024257184817 -0.005760978334205886 -0.03404530707904336 0.0314784091873824 0.009832024257184817 0.0314784091873824 -0.04840473794410769" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75990000       1.75071000       3.12787000      -1.90766836      -2.15832033      -0.23123799
Cr       4.29714000       4.11961000       3.14422000      -1.63047626      -0.75254009      -0.27986560
Cr       1.34428000       0.84998000       0.62331000       0.01799654      -1.00364065       1.33629543
Cr       2.83625000       1.59680000       3.27198000       0.43614957       0.14001691       0.92942010
O        2.66191000       0.00921000       2.04937000       0.50232409       0.55296872      -1.10013903
O        1.50789000       2.26962000       2.11433000      -0.96536420       0.87431906      -1.97732651
O        4.32971000       0.83213000       4.15046000       0.19602996       0.63713715       0.52602191
O        2.81578000       3.49999000       3.95492000      -0.37226505      -0.61721598       1.57589942
O        0.09893000       0.03269000       1.90796000       0.82231807       0.84422299       0.22052188
O        4.17378000       2.37354000       2.24935000       1.06051102       1.24112055      -1.45540270
O        5.62634000       3.33880000       4.10119000       0.25565819       0.57737828       0.39051298
O        1.18253000       0.79805000       4.33215000       1.64114943      -0.25165406      -0.92016775
Zn       7.13348000       4.11923000       1.31287000      -0.05636300      -0.08379256       0.98546786
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.63439354 magmom=10.000503 free_energy=-91.63730805 stress="-0.05849601481090343 -0.03317877191558131 0.022357980939775302 -0.03317877191558131 -0.048289326535902476 0.031779837814994535 0.022357980939775302 0.031779837814994535 -0.018577607651731876" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.63977000       1.68542000       3.11403000       0.50327909       0.56066528      -0.81355576
Cr       4.16587000       4.10654000       3.03727000       0.48411742      -0.40528087       0.41925683
Cr       1.45070000       0.84968000       0.69748000       1.89835265       0.79126382      -1.10671869
Cr       2.82124000       1.63087000       3.30920000       0.77886652       0.48547307      -1.41603159
O        2.67163000       0.03092000       1.93170000       0.79173167      -0.01519905       0.87832614
O        1.35885000       2.34201000       2.00269000       0.60594660      -1.02980379       0.49133921
O        4.49767000       0.89800000       4.23999000      -1.91637732       0.14555134      -0.86900657
O        2.74176000       3.48166000       4.12113000       0.95535961      -0.34814125      -0.70013645
O        0.15732000       0.17096000       1.76607000      -1.45310874      -1.00366226       2.12700053
O        4.15208000       2.38405000       2.05756000       0.25574830       0.64665612       0.98999604
O        5.54645000       3.28464000       3.99611000       0.30227451       0.57877618       0.77470601
O        1.39463000       0.84616000       4.19434000      -2.37304074      -1.61514048       0.40093124
Zn       7.23047000       4.08511000       1.45496000      -0.83314956       1.20884189      -1.17610695
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.08129863 magmom=9.9996435 free_energy=-91.08410116 stress="-0.03812717853135209 -0.009664690321263238 -0.027481071879587874 -0.009664690321263238 -0.0886699910519628 -0.026504156881777912 -0.027481071879587874 -0.026504156881777912 -0.018604336003303138" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.51796000       1.68196000       3.07690000       2.12230257       0.21148907       1.43527549
Cr       4.08779000       4.05402000       2.97675000       1.79388466       2.63736096       1.65409600
Cr       1.60526000       0.86542000       0.68211000      -1.61555981      -0.17684777       0.13800852
Cr       2.84845000       1.69845000       3.28184000      -1.87379036      -1.94563132      -0.19961690
O        2.79382000       0.09573000       1.94599000       0.01045733      -0.31631688       1.09852083
O        1.34774000       2.24307000       1.95411000       0.90201643       1.59681963       1.15236637
O        4.36488000       0.89819000       4.28429000      -0.04131167       0.05056904      -1.50822851
O        2.79784000       3.40033000       4.26119000       0.60544446      -0.59569040      -1.75095734
O        0.12974000       0.19414000       1.91714000      -0.06967920      -0.77852198      -0.99534218
O        4.21352000       2.52478000       2.02383000      -1.34189480      -1.67309277      -0.63596574
O        5.48021000       3.27286000       3.98628000       1.00012400      -0.09719424       0.63933995
O        1.28408000       0.66500000       4.08236000      -0.16674386       1.10069703       0.32393637
Zn       7.27144000       4.09868000       1.53096000      -1.32524974      -0.01364037      -1.35143284
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.38815963 magmom=9.9998466 free_energy=-90.38910228 stress="-0.07384296217037897 -0.020890037087975964 -0.012243367956652186 -0.020890037087975964 -0.06212085298704666 0.0023017483229524354 -0.012243367956652186 0.0023017483229524354 -0.02025004618641855" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.43297000       1.73153000       3.08835000       3.54701963      -1.40087956      -0.05049806
Cr       4.13080000       4.03917000       3.01547000       2.49147071       2.42009315      -0.44094418
Cr       1.66862000       0.85552000       0.64328000      -3.15702676      -0.60619990       2.86611186
Cr       2.89045000       1.73585000       3.21047000      -2.51489085      -2.26998176       1.76220022
O        2.81551000       0.14804000       2.12473000      -0.65926442      -1.02622487      -1.53015546
O        1.50436000       2.29438000       2.10658000      -1.53860998       0.21617458      -1.42324996
O        4.20800000       0.81193000       4.18970000       1.01452027       0.16736363      -0.35246376
O        2.91421000       3.28851000       4.22516000      -0.58725405       0.15343396       0.00537979
O        0.13569000       0.09917000       1.97672000       0.28284091       1.06306777      -1.34216216
O        4.11594000       2.44650000       1.90730000       0.31220651      -0.05611613       0.98341680
O        5.53157000       3.24288000       4.09801000       0.45119615      -0.13080863       0.49109117
O        1.13293000       0.68145000       4.04010000       1.45241780       1.43611374       0.26406217
Zn       7.23417000       4.11803000       1.52655000      -1.09462592       0.03396402      -1.23278842
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-89.37431485 magmom=8.0001149 free_energy=-89.37490966 stress="-0.04470405815448534 -0.026931180782337878 0.02099058491641673 -0.026931180782337878 -0.013500755103516239 0.046864620045765186 0.02099058491641673 0.046864620045765186 -0.022592843885042915" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.40719000       1.76066000       3.12399000       4.73582276      -1.51705927       0.12847519
Cr       4.31523000       4.05063000       3.08553000      -2.15550232       2.19282818       0.16441802
Cr       1.53426000       0.79261000       0.73051000      -0.07771480       2.10081002      -1.20601867
Cr       2.97209000       1.72557000       3.15808000      -4.69064092      -1.72444960       1.53045340
O        2.64479000       0.04077000       2.06224000       3.18541745       0.74709330      -0.48333733
O        1.39731000       2.38003000       2.07701000      -0.41311259      -0.83838021      -0.19649865
O        4.38481000       0.66679000       4.09336000      -0.58187146       0.97577747      -0.60135621
O        2.97469000       3.35309000       4.27792000       0.39226063      -0.99340948      -1.20702095
O        0.26736000       0.13097000       1.87211000      -3.00945368      -0.87021871       1.38680714
O        4.10555000       2.35876000       1.82595000       1.84053393       1.04467503       1.70350689
O        5.60118000       3.14445000       4.24802000      -0.17102051      -0.20936357      -2.12766209
O        1.18504000       0.95157000       4.09211000       0.22688939      -1.59539940       0.10923014
Zn       7.10038000       4.14061000       1.44406000       0.71839212       0.68709625       0.79900312
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.86223489 magmom=9.9993901 free_energy=-90.86259333 stress="-0.0661101581716452 0.021315769470501563 0.00011203636207746616 0.021315769470501563 -0.05131140267104315 -0.005919771907084865 0.00011203636207746616 -0.005919771907084865 -0.040109513705119726" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.54939000       1.71923000       3.12146000       3.96151247      -3.70311985      -0.61069990
Cr       4.40726000       4.08458000       3.17229000      -2.54142572       3.19046257      -0.52381056
Cr       1.33738000       0.79271000       0.75759000       1.47675588      -0.15409242      -0.57694521
Cr       2.96248000       1.69758000       3.18058000      -2.84949267      -0.53966976       0.49439146
O        2.74717000       0.08071000       1.94201000      -1.76315485       1.34922006       1.71512916
O        1.22583000       2.28946000       1.96482000       1.48516032       0.36797219       0.52119228
O        4.49413000       0.59329000       4.06466000      -2.30084726       1.21904481      -1.08932556
O        3.05099000       3.38968000       4.22522000      -0.08897158      -0.76737718      -0.96286764
O        0.07143000       0.02995000       1.93554000       0.28889352      -0.31319318       0.35107992
O        4.34756000       2.52044000       2.01581000      -1.29334090       0.30025193       0.32981819
O        5.63332000       3.17645000       4.12245000       0.97812474       1.43533966       0.82153527
O        1.34683000       0.89280000       4.17493000       0.21178849      -1.07954519      -0.29353636
Zn       6.99107000       4.18188000       1.36293000       2.43499754      -1.30529363      -0.17596105
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.44255324 magmom=10.0004144 free_energy=-91.44616663 stress="-0.024821343716863703 0.001004188651309023 0.014824407909622644 0.001004188651309023 -0.048961167284310436 -0.03527966987296086 0.014824407909622644 -0.03527966987296086 -0.046322092961849824" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75282000       1.59358000       3.11194000      -1.55387540       1.23038976       0.21268290
Cr       4.36783000       4.18003000       3.20317000       0.43129350      -2.16057979      -1.16111586
Cr       1.25066000       0.78310000       0.69858000       0.50956656      -0.84680838      -0.51727464
Cr       2.90030000       1.67126000       3.22259000       0.49353733       1.95427267       0.61057067
O        2.65343000       0.28690000       2.00906000       0.53477196      -2.14989315      -1.24735469
O        1.32846000       2.26287000       1.92069000       0.79581430       1.26436084       0.26339057
O        4.28675000       0.71768000       4.09197000       0.43620315       0.89678447       0.22483943
O        3.02601000       3.35382000       4.19244000      -0.82510126      -0.13916690       0.69809958
O        0.02097000      -0.02566000       2.02999000       1.00974648       0.09592947      -0.82735469
O        4.37151000       2.64253000       2.17825000      -0.86326466      -1.41014794      -0.30862104
O        5.76994000       3.31077000       4.06833000      -0.22915452       0.14411683       0.55797034
O        1.44136000       0.69083000       4.17251000      -0.80743578       1.43131988       1.27055551
Zn       6.98368000       4.16914000       1.30617000       0.06789834      -0.31057775       0.22361192
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.74308474 magmom=10.0001188 free_energy=-91.75054381 stress="-0.02703133447196036 -0.00029391785143192625 0.0126743898309167 -0.00029391785143192625 -0.02626329367419515 0.007833591956755134 0.0126743898309167 0.007833591956755134 -0.016357403434656335" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81529000       1.58624000       3.12469000      -1.34128021       1.94009463      -0.14315416
Cr       4.33949000       4.16202000       3.17376000       0.18770399      -0.63808932      -0.27053280
Cr       1.23085000       0.75577000       0.61498000       1.61502717       1.56743250       0.75982470
Cr       2.86438000       1.71413000       3.25022000      -0.45299311      -0.42832344      -0.16925959
O        2.63718000       0.13805000       1.92103000       0.53796983       0.33245872       0.86047891
O        1.47429000       2.34415000       1.94991000      -0.44935205      -0.75827253       0.38745770
O        4.31159000       0.87528000       4.23238000       0.63618296      -0.28301362       0.01353718
O        2.91249000       3.41541000       4.30463000       0.32116275      -1.10066629      -1.18229050
O        0.16345000       0.03948000       1.95214000      -1.61639570      -0.70838957       0.28692015
O        4.32632000       2.46854000       2.27720000      -0.02125494      -0.00742713      -0.24142465
O        5.80765000       3.31265000       4.04403000      -0.23942567      -0.03094049       0.54231595
O        1.32865000       0.77015000       4.33587000       0.17664799       0.00489165      -0.81924826
Zn       6.98540000       4.14659000       1.27732000       0.64600699       0.11024489      -0.02462464
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.41951072 magmom=9.9999812 free_energy=-91.42465436 stress="-0.07329629795207158 0.008194111828597719 -0.0022110283435737427 0.008194111828597719 -0.041593848565038304 0.032269060557246654 -0.0022110283435737427 0.032269060557246654 -0.03697942450340866" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.81349000       1.69390000       3.15151000      -1.28843672      -1.06253963      -1.63656795
Cr       4.32089000       4.07296000       3.13032000      -1.53873938       0.94134389      -1.01944660
Cr       1.32231000       0.80106000       0.57946000       0.92826861      -1.06983928       2.47193695
Cr       2.79036000       1.73320000       3.27567000       1.28539057      -2.62660532       0.77655334
O        2.67840000       0.01596000       2.00701000       0.01845379       1.23995245      -0.07337937
O        1.50616000       2.29746000       2.04438000      -0.88608202       0.19185647      -1.13619695
O        4.46543000       1.00368000       4.35673000      -1.61139088       0.13159041      -0.75174469
O        2.85029000       3.36699000       4.21469000       0.24960584       0.91827967       0.16692972
O        0.11034000       0.04397000       1.89993000      -0.04995073       0.03108218       0.49875355
O        4.29942000       2.32928000       2.28115000      -0.29912279       1.25049908      -0.59376855
O        5.69948000       3.30200000       4.04466000       0.87577153       0.60901733       1.23979218
O        1.21800000       0.83164000       4.34459000       1.51761841      -0.73941291      -0.63551828
Zn       7.02056000       4.12291000       1.25549000       0.79861377       0.18477567       0.69265664
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.43239502 magmom=9.9988024 free_energy=-91.43864941 stress="-0.022006827376119458 -0.015568468074103607 0.01418369213167837 -0.015568468074103607 -0.0560078239533877 0.0007485577522665098 0.01418369213167837 0.0007485577522665098 -0.037119409675510355" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.73855000       1.79845000       3.15319000      -1.20964942      -2.10451475      -0.34380720
Cr       4.20485000       3.96467000       3.01573000      -0.46406609       2.94025544       0.73278004
Cr       1.52802000       0.84163000       0.68756000      -1.63834301      -0.39442688       0.46313780
Cr       2.74082000       1.62539000       3.35508000       2.42432024       0.60162736      -0.49804310
O        2.67836000       0.07427000       2.16538000       0.63473719      -0.55160890      -1.83858431
O        1.39941000       2.26884000       1.95105000       0.54300721       1.05305587       0.99141225
O        4.42377000       1.12280000       4.33212000      -0.09851254      -1.01153245      -0.66283741
O        2.80538000       3.46171000       4.08500000      -0.34222915      -0.67492549       0.24273836
O        0.08584000       0.07893000       1.95928000       0.70487688       0.17840464      -0.43388585
O        4.21283000       2.43532000       2.09379000       0.06029087      -0.73113911       0.08394370
O        5.61852000       3.40711000       4.11216000       0.50820351       0.00850212      -1.03490067
O        1.31529000       0.69546000       4.14887000      -1.04477939       0.04094184       0.97451254
Zn       7.11873000       4.09285000       1.28070000      -0.07785629       0.64536032       1.32353387
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.6311693 magmom=10.0002847 free_energy=-90.63902915 stress="-0.03339911096273563 -0.016678908344485065 -0.007234585194616267 -0.016678908344485065 -0.051650235333405264 0.011708036440223158 -0.007234585194616267 0.011708036440223158 -0.009812787220768313" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.58788000       1.82983000       3.12473000       1.39983832      -1.35790020      -0.03559682
Cr       4.05813000       3.94438000       2.90890000       1.47662108       2.62857570       2.03164089
Cr       1.65074000       0.86866000       0.80880000      -1.97997781       0.36743535      -2.28670077
Cr       2.80062000       1.53428000       3.39964000      -0.61315937       0.79484578      -0.71764292
O        2.77421000       0.06765000       2.02582000       0.81171008      -0.71866655       0.58762148
O        1.39057000       2.35832000       1.97465000       0.29781921      -0.40545675       1.48401800
O        4.36180000       1.01924000       4.26576000       0.56994790      -0.33551313      -0.13149139
O        2.72909000       3.55293000       4.14848000       0.09653691      -2.41193317      -0.82009953
O        0.22932000       0.16880000       1.96114000      -1.47887441      -0.14354508      -0.83611026
O        4.14304000       2.46106000       1.90581000       0.01225206      -0.86148752       1.15416973
O        5.59533000       3.48777000       4.01808000      -0.40417791      -0.87776537      -0.00427713
O        1.26435000       0.58134000       4.10347000       0.00023541       1.80960659       0.28799661
Zn       7.22273000       4.09763000       1.36519000      -0.18877148       1.51180436      -0.71352788
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.78685143 magmom=9.9997148 free_energy=-90.79080416 stress="-0.06712531170645829 -0.008659992069458614 -0.028032632000068693 -0.008659992069458614 -0.034745378366714465 0.015291298163973309 -0.028032632000068693 0.015291298163973309 -0.004608508577732955" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.48633000       1.80753000       3.08586000       3.53352237      -2.94512968       0.80272525
Cr       3.99772000       4.01494000       2.94331000       0.93521760       2.06730563       1.32596883
Cr       1.63444000       0.89980000       0.79139000      -1.06824903       0.19542776      -1.23529264
Cr       2.86442000       1.54316000       3.34805000      -1.61514013      -0.61671748       0.15232767
O        2.86514000      -0.00930000       1.92811000      -1.41170781       0.23021200       1.37186570
O        1.45834000       2.32080000       2.21213000      -0.20239810       0.22925611      -1.74555815
O        4.42489000       0.81719000       4.24599000      -0.07273941       0.42829462      -0.84895380
O        2.77387000       3.36411000       4.20387000       1.10492047      -0.00274660      -0.81689850
O        0.17435000       0.21543000       1.82367000      -0.19796712      -0.52746789       0.71387180
O        4.13160000       2.32414000       1.98257000      -0.93941720       1.11190858       0.35718100
O        5.49390000       3.33203000       3.91212000       0.02810216       1.16650489       1.54365906
O        1.18052000       0.78439000       4.15590000       0.82084586      -0.40592516      -0.70065465
Zn       7.31009000       4.16160000       1.40864000      -0.91498967      -0.93092279      -0.92024158
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.02602404 magmom=10.0003012 free_energy=-91.02640552 stress="-0.10658536549780118 -0.025942609965963623 -0.00038298056034147824 -0.025942609965963623 -0.027725468511592452 0.021245478119012635 -0.00038298056034147824 0.021245478119012635 -0.05102755199309921" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.50726000       1.67523000       3.10304000       2.72262930       2.06864847      -0.04897148
Cr       4.02777000       4.13576000       3.06069000       1.73897804      -0.25515892      -0.44954050
Cr       1.54999000       0.91669000       0.68887000       1.19769135      -1.12442662       1.87352935
Cr       2.89352000       1.56511000       3.25381000      -2.72288864      -0.82620078       1.42539761
O        2.67578000      -0.00155000       2.03726000       0.88492286      -0.16495123       0.18425096
O        1.46006000       2.29161000       2.11120000      -0.58234443       1.09294799      -0.96544538
O        4.49929000       0.66405000       4.18059000      -2.68464414       0.62984705      -1.79264965
O        2.97789000       3.24641000       4.24262000      -0.93570972       0.96700079       0.23323321
O        0.15943000       0.24498000       1.82908000      -0.31705114      -0.79468977       0.52015975
O        4.02986000       2.39924000       2.10821000       1.60716905       0.99773105      -1.02472204
O        5.40450000       3.23605000       4.06462000       1.06192775       0.12335195       0.28897186
O        1.21313000       0.90689000       4.14475000       0.19430712      -1.59720475       0.48608421
Zn       7.33381000       4.17927000       1.39596000      -2.16498740      -1.11689521      -0.73029790
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.98925068 magmom=9.9993749 free_energy=-90.99065472 stress="-0.04245897544431327 -0.009521972254458702 0.006469672872160787 -0.009521972254458702 -0.05842846750769415 -0.03517268570668685 0.006469672872160787 -0.03517268570668685 -0.05159990446541411" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59192000       1.64099000       3.12998000      -0.10340380       2.62965117      -0.74427912
Cr       4.16231000       4.20055000       3.19097000       0.86003272      -2.81788654      -1.26695271
Cr       1.48723000       0.86331000       0.62718000      -1.20112287      -0.49653256       2.55375802
Cr       2.86591000       1.56946000       3.19532000      -0.94046752       2.36302126       0.39682160
O        2.63291000       0.04290000       2.09904000       1.51460914       0.21096153      -1.36816878
O        1.36657000       2.35506000       1.83189000      -0.14951220      -0.87416972       2.23781957
O        4.29081000       0.61110000       4.04954000       1.15304997       0.67862119      -0.32073327
O        2.98604000       3.36512000       4.37293000      -0.59183559      -0.64837038      -1.44556713
O        0.18469000       0.19009000       1.92841000      -1.07992538      -0.79294610      -0.29395979
O        4.12071000       2.66408000       2.09501000       0.41012199      -2.14626304       0.76709592
O        5.48284000       3.17494000       4.18394000       0.60195978       0.05489314      -1.70118238
O        1.27899000       0.78739000       4.22203000      -0.10221707       0.95550746       0.18302966
Zn       7.25004000       4.14429000       1.35073000      -0.37128915       0.88351260       1.00231842
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.70464528 magmom=10.001304 free_energy=-91.70684936 stress="-0.032379928134325206 0.019491850926152274 -0.015536483878769129 0.019491850926152274 -0.051978735851492465 -0.031081712442623605 -0.015536483878769129 -0.031081712442623605 -0.02338800245461677" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62873000       1.73012000       3.09439000       0.46494836      -3.01628242       0.60276631
Cr       4.31726000       4.13644000       3.27246000      -1.56760195       1.57267266      -2.16952330
Cr       1.38714000       0.78558000       0.64640000      -0.56104938       0.04528070       0.56094781
Cr       2.82707000       1.66817000       3.16022000      -0.32456430       0.09223808       0.85893167
O        2.79851000       0.14166000       1.92168000      -1.36935785      -0.10709852       0.71123569
O        1.28401000       2.24176000       1.94037000       0.96467269       0.92334469       0.02185624
O        4.28692000       0.68180000       4.03146000       1.13311265       0.95225405       0.19805537
O        2.83801000       3.36090000       4.29340000       0.90846975      -0.57407984      -1.10955254
O        0.13216000       0.04757000       1.95993000       0.25165235       0.14078679       0.11260748
O        4.27459000       2.58715000       2.20996000      -1.28146887      -0.59912810      -1.25091744
O        5.65911000       3.20621000       4.05182000       1.33467554       0.54319069       2.09900648
O        1.30829000       0.79172000       4.31035000      -0.33466712       0.21161255      -0.83285068
Zn       7.14979000       4.13999000       1.34247000       0.38117812      -0.18479134       0.19743692
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.78839033 magmom=9.9996333 free_energy=-91.78939334 stress="-0.050585297018958975 0.008277598791435317 0.005120072190233273 0.008277598791435317 -0.020892975983687504 0.01852969387056481 0.005120072190233273 0.01852969387056481 -0.030342196465035328" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66470000       1.67823000       3.08583000       0.83195079      -0.39285165       1.13365291
Cr       4.38731000       4.12771000       3.24732000      -0.83299116      -0.37096919      -1.16644783
Cr       1.29042000       0.72700000       0.67668000       1.50408074       1.01128275      -0.70343908
Cr       2.79166000       1.72731000       3.18080000       0.61861066      -1.46326137       0.29327466
O        2.69542000       0.18981000       1.88197000       0.37669721      -1.32181674       1.33505127
O        1.36320000       2.28029000       2.02029000      -0.21266611       0.74910691      -1.26476313
O        4.46413000       0.88259000       4.14310000      -2.11006432       0.20819874      -0.14069204
O        2.86436000       3.34032000       4.07958000       0.91900430       1.20075410       0.96205726
O        0.19311000      -0.02329000       1.99280000      -1.25710386       0.27096293       0.35531201
O        4.24748000       2.44411000       2.15376000       0.05810416       0.90274954      -0.35259318
O        5.86212000       3.37682000       4.12736000      -0.66773072      -0.54377176      -0.75704036
O        1.27322000       0.79911000       4.21395000       0.39688401      -0.31794668       0.05035166
Zn       7.07722000       4.13124000       1.35481000       0.37522431       0.06756242       0.25527585
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.27204105 magmom=10.0000191 free_energy=-91.28098525 stress="-0.039401897687458755 -0.0002136988366669843 0.013069743352979528 -0.0002136988366669843 -0.05456014701197668 0.006623256907032756 0.013069743352979528 0.006623256907032756 -0.03160956584468968" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72362000       1.63447000       3.11740000      -1.05830914       1.65275095      -0.85217644
Cr       4.43259000       4.09873000       3.14347000      -1.64074666      -1.52561089       0.50416868
Cr       1.26822000       0.71661000       0.65194000       0.25875499       3.12324100       0.75252971
Cr       2.79604000       1.69912000       3.21887000       1.11066091       0.73399546       0.15770737
O        2.59934000       0.06887000       2.03259000       1.83749582       1.21332491      -1.60969529
O        1.47851000       2.35846000       1.89270000      -0.40829158      -1.65521209       1.22210228
O        4.37582000       1.03487000       4.38010000      -0.48198437      -0.53855141      -1.06422903
O        2.99244000       3.55562000       4.15321000      -0.56781092      -3.25961211      -0.97591115
O        0.12102000       0.01798000       2.01215000      -0.80650888      -0.30977085      -0.71991870
O        4.25101000       2.47983000       2.08431000       0.19817864      -0.19199945       1.08111983
O        5.82419000       3.43771000       4.07879000      -0.23235860      -0.77815073       0.36111095
O        1.26143000       0.70331000       4.09399000       1.15853805       0.74066111       1.72617265
Zn       7.02304000       4.12997000       1.37354000       0.63238173       0.79493410      -0.58298084
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.7635867 magmom=10.0006328 free_energy=-90.76830072 stress="-0.037740883536177994 0.016532987210095232 -0.018021194239860424 0.016532987210095232 -0.07924817674383582 -0.02288860832439879 -0.018021194239860424 -0.02288860832439879 -0.02046783200695173" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.74412000       1.68675000       3.12032000       0.78391631      -2.50945421       0.36212728
Cr       4.39513000       3.97405000       3.02964000      -1.49907305       4.91043106       1.59742090
Cr       1.27649000       0.87213000       0.64064000       0.73646693      -1.32017799      -0.62772295
Cr       2.87475000       1.68271000       3.27206000      -1.20278065      -0.83521828       0.84926385
O        2.78065000       0.13419000       1.99721000      -2.28891510       0.02167331       0.68051776
O        1.50519000       2.15289000       1.97475000      -0.45640130       2.60095059       0.41439433
O        4.20533000       1.08251000       4.46400000       1.99408371      -1.13091968      -0.87231535
O        2.99119000       3.37884000       4.23963000      -0.65111481       0.96743560      -0.54293005
O       -0.05425000       0.14743000       1.89076000       1.67726274      -0.89738786       0.21392187
O        4.31355000       2.46910000       2.19248000      -0.70419295      -1.26239949      -1.85816879
O        5.71316000       3.28292000       4.06326000       0.73193998       0.71938048       1.05769581
O        1.36181000       0.68296000       4.18376000      -0.64037321      -0.02354239      -0.28003904
Zn       6.98868000       4.15664000       1.36040000       1.51918141      -1.24077114      -0.99416560
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.83250118 magmom=10.0006013 free_energy=-90.83266678 stress="-0.04782297220873291 -0.0006032225083383267 0.007225691449809976 -0.0006032225083383267 -0.03158762999845167 0.03375142846797931 0.007225691449809976 0.03375142846797931 -0.023802744238620714" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.75473000       1.66544000       3.15414000      -0.59056549      -0.03804185      -1.15964456
Cr       4.22879000       4.01712000       2.98606000       0.46960671       1.52951445       0.05383810
Cr       1.34485000       1.02661000       0.62927000       3.41855118      -4.04723135       3.77548792
Cr       2.96115000       1.63503000       3.38444000      -2.26040864      -0.41385632      -1.40058436
O        2.66683000       0.21836000       2.01218000       0.50528159      -1.23104021      -0.03206991
O        1.41992000       2.32706000       2.14859000       0.89657381       0.96762453      -1.19167138
O        4.32919000       0.90106000       4.31698000      -1.25578930       1.08906296      -2.38315243
O        2.87175000       3.27404000       4.22938000       0.37613770       0.98953845      -0.38572090
O        0.11598000       0.19848000       1.80598000      -0.70180797      -1.61057242       1.47412173
O        4.29986000       2.24204000       2.03622000      -0.14755304       1.09012626       1.62452389
O        5.72344000       3.13031000       4.17220000      -0.52137005       1.03063022      -1.36846870
O        1.30537000       0.69143000       4.20743000      -0.24202119      -0.12729476      -0.59656992
Zn       7.01008000       4.13958000       1.30665000       0.05336469       0.77154005       1.58991050
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.97022171 magmom=10.0001472 free_energy=-90.97104054 stress="-0.07121609292552723 0.0127125834852277 -0.016273505761793726 0.0127125834852277 -0.03182612136391 0.0444483888701617 -0.016273505761793726 0.0444483888701617 -0.03850959789888354" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.72090000       1.63133000       3.14122000      -0.68593695       1.27740107      -1.34190654
Cr       4.09131000       4.06359000       2.99139000       1.99448112      -1.38244962       2.00700732
Cr       1.52486000       1.00610000       0.72112000      -0.68495268      -1.43527205       1.28579188
Cr       2.96359000       1.62011000       3.40573000      -2.88688247      -0.06250513      -1.54918735
O        2.58246000       0.10412000       2.05768000       2.47802770      -0.10003068      -0.13920301
O        1.42008000       2.53184000       2.11922000       0.18963927      -2.90733268       0.05435938
O        4.37432000       0.67232000       4.07724000       1.14745244       0.50088664       0.36462967
O        2.84215000       3.45198000       4.18906000       0.78598053      -0.73325664      -0.31688994
O        0.27610000       0.04515000       1.89018000      -3.06090784       1.15291135      -1.30978473
O        4.24839000       2.28460000       2.07503000      -0.34246382       0.83795538       0.64271366
O        5.58552000       3.24697000       4.03434000      -0.31543764       0.06173908       0.30174115
O        1.25964000       0.64089000       4.16721000       1.33102067       1.09079500       0.21698035
Zn       7.03637000       4.15914000       1.30077000       0.04997968       1.69915828      -0.21625184
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.18122763 magmom=10.0001032 free_energy=-91.18128793 stress="-0.0693204200886065 0.004940263818134976 -0.0022243601321685195 0.004940263818134976 -0.06045828073039374 -0.024227167832856198 -0.0022243601321685195 -0.024227167832856198 -0.05472927115627027" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65902000       1.67148000       3.08138000      -0.08862526      -0.68254200       0.96118224
Cr       4.07654000       4.01258000       3.05823000       0.58954310       4.45120456      -0.08409548
Cr       1.61452000       0.90313000       0.80357000      -1.36701394      -1.02467710      -2.18384247
Cr       2.87510000       1.64831000       3.32722000      -0.33631417      -1.72090444       0.65489895
O        2.77991000       0.06704000       2.06888000      -0.93457766      -0.08735067       0.57257749
O        1.46581000       2.24956000       2.04737000      -0.51468643       2.28610352       0.86384153
O        4.48796000       0.59114000       4.08911000       0.03973695       1.84125917      -0.23181531
O        2.88146000       3.47835000       4.23924000      -0.14789107      -1.98044651      -0.43366843
O        0.07994000       0.06983000       1.81480000       1.41989557       0.25708180       0.79999549
O        4.19401000       2.44861000       2.18817000      -0.21437457      -1.37796862      -2.19079004
O        5.44698000       3.32025000       3.95620000       2.18210935      -1.16590802       1.82684910
O        1.38974000       0.73288000       4.19972000      -1.32033180       0.05927934      -0.06733954
Zn       7.06283000       4.23217000       1.29366000       0.69252993      -0.85513103      -0.48779354
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.701979 magmom=10.0003303 free_energy=-91.70665935 stress="-0.03940665921618222 -0.018383574337324397 0.014782518595343118 -0.018383574337324397 -0.024478189265062084 -0.011283546548677737 0.014782518595343118 -0.011283546548677737 -0.02643034292240248" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.59490000       1.68248000       3.07251000       2.10461163       0.52063008       0.16372456
Cr       4.11009000       4.07447000       3.12161000       1.43161090       0.49917323      -0.48822996
Cr       1.59088000       0.76368000       0.74124000      -0.88575089       1.51395949      -0.03763085
Cr       2.81928000       1.63641000       3.27208000       0.14653869      -0.02750056       0.59897053
O        2.74395000       0.07537000       2.13856000       0.12839628      -0.75545941      -0.42631081
O        1.43924000       2.29421000       2.02467000      -0.11218984       0.79077895      -0.23666150
O        4.55429000       0.84806000       4.19791000      -2.00504890      -0.84361188      -0.16333180
O        2.86753000       3.26447000       4.35094000       0.50068101       0.47422289      -1.01007295
O        0.16360000       0.17803000       1.85535000      -0.89242526      -1.14693076       0.64333726
O        4.18345000       2.45467000       2.01690000      -0.13158435      -0.03267316       1.39940706
O        5.59767000       3.20146000       4.09707000      -0.14465763       0.77812061      -1.28041974
O        1.31282000       0.80776000       4.22947000      -0.47368259      -1.05781201      -0.32924360
Zn       7.11687000       4.25386000       1.26851000       0.33350094      -0.71289748       1.16646179
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.22905187 magmom=10.0001 free_energy=-91.23371525 stress="-0.04830059203545208 -0.006203641415661831 -0.0011230857863233153 -0.006203641415661831 -0.029368052740967824 -0.021074699681449753 -0.0011230857863233153 -0.021074699681449753 -0.02340779733839442" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.57328000       1.72708000       3.07073000       1.59230092      -0.87827749       0.69094133
Cr       4.20738000       4.11743000       3.18280000       0.91726475      -1.43015550      -1.20379807
Cr       1.49216000       0.69206000       0.61399000      -1.95657847       1.74168062       2.54254486
Cr       2.81904000       1.66353000       3.23343000      -0.85424446      -0.88747124       0.18648229
O        2.66494000       0.00131000       2.10228000       1.21986365       1.34615909      -1.06873853
O        1.39327000       2.43681000       2.01793000       0.39161312      -1.63021364       0.17348908
O        4.38373000       0.93455000       4.34308000      -0.02950050      -0.63002681      -1.33284071
O        2.92264000       3.18145000       4.37839000       0.04140794       1.17924109      -0.79067687
O        0.22656000       0.11551000       2.01797000      -1.91490767      -0.05679398      -1.13593420
O        4.21281000       2.47337000       2.08979000      -0.95716475      -0.37021571       0.27533844
O        5.70595000       3.25064000       4.02773000       0.25898295       0.70334826       1.10437614
O        1.14976000       0.69370000       4.19983000       1.36440215       1.08584767       0.18713495
Zn       7.18503000       4.22858000       1.28807000      -0.07343963      -0.17312235       0.37168129
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.57551553 magmom=9.9998438 free_energy=-91.57553332 stress="-0.06366475264073458 -0.011642386143848544 -0.020442367504804874 -0.011642386143848544 -0.017736611314307354 -0.0016900544514548944 -0.020442367504804874 -0.0016900544514548944 -0.016467734223225537" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.61599000       1.74512000       3.10151000       1.06243845      -1.55224768       0.58486943
Cr       4.36228000       4.08490000       3.20140000      -0.77719286       1.61918676      -1.44149409
Cr       1.27945000       0.72390000       0.57252000       0.52618786       0.95533452       2.09266655
Cr       2.81055000       1.67759000       3.20782000      -1.28660675      -1.63120852       1.02836953
O        2.72315000       0.10149000       1.86616000      -0.48418609       0.01536526       1.22048000
O        1.40065000       2.25474000       2.03902000      -0.42499200       0.81237362      -1.25079086
O        4.21818000       0.80675000       4.28588000       0.89007760       0.53741783      -0.44595411
O        2.97753000       3.32616000       4.29172000      -0.44129802      -0.48765000      -0.37433010
O        0.07427000       0.00329000       2.04547000       1.77079589       1.29688948       0.00658099
O        4.13435000       2.51739000       2.23076000       0.29123252       0.58271304      -1.72246536
O        5.77329000       3.51330000       4.07572000       0.79418204      -1.28183054       0.67280290
O        1.18175000       0.69604000       4.17849000       0.11849716       0.32603819      -0.07900445
Zn       7.24698000       4.17136000       1.34222000      -2.03913580      -1.19238196      -0.29173043
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.9685835 magmom=9.9994975 free_energy=-90.9695917 stress="-0.0342138015611718 -0.018060837902847023 0.010203812530878743 -0.018060837902847023 -0.03038343731148271 0.02819526115506778 0.010203812530878743 0.02819526115506778 -0.023030857710041555" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.68753000       1.70405000       3.17091000      -1.36389329       0.86939255      -0.87060569
Cr       4.48622000       4.12471000       3.15224000      -1.76508111       0.10842239      -0.04771087
Cr       1.09649000       0.80745000       0.63782000       3.31952949      -1.05923100      -1.67540619
Cr       2.76532000       1.59747000       3.21907000       0.98025527       2.10589493      -0.71879909
O        2.70167000       0.21161000       1.82908000       0.46493628      -1.36445478       0.85702778
O        1.31797000       2.18627000       1.90823000       0.46352756       2.26364769       0.51287542
O        4.25079000       0.78355000       4.11125000      -0.18699012       0.98012671       0.39070579
O        2.95444000       3.49234000       4.11390000      -0.44606318      -0.92661918       0.69958173
O        0.16790000       0.12545000       2.04472000      -1.68701183      -1.68981804       0.14652443
O        4.16955000       2.58221000       2.12974000       0.47216423      -0.21545250       0.57610552
O        5.88054000       3.46361000       4.16937000      -0.48682055      -0.77240915      -0.63389895
O        1.24969000       0.81421000       4.16100000       0.77520661      -0.81441708       0.53019230
Zn       7.22175000       4.06195000       1.39884000      -0.53975937       0.51491746       0.23340781
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.77388383 magmom=10.0005566 free_energy=-90.77424896 stress="-0.030789360304963456 -0.015358562314879587 0.009713571898352345 -0.015358562314879587 -0.10620840285700418 0.020008641883685136 0.009713571898352345 0.020008641883685136 -0.04643529105602088" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69805000       1.70940000       3.19460000      -0.86164479      -1.37164744      -1.69476803
Cr       4.50053000       4.18786000       3.12621000      -3.70785747      -1.41806289       1.21901468
Cr       1.11982000       0.83812000       0.62492000       2.28245585      -0.98778051      -0.48318186
Cr       2.76096000       1.60698000       3.17728000       1.47096177       3.36136562      -0.75713041
O        2.72105000       0.07676000       1.96573000       0.60807617       0.52480170      -1.29185779
O        1.25622000       2.32006000       1.89060000       0.76843903      -2.89622016       1.39588117
O        4.29986000       0.91773000       4.04746000      -0.14394620      -0.46307000       0.79448262
O        2.90930000       3.55524000       4.00289000       0.29146035      -1.29085660       0.30929150
O        0.09351000       0.09522000       2.01977000       0.01208589      -0.29307478      -0.41052070
O        4.37902000       2.56673000       2.15498000      -1.12622152      -0.36940244      -0.25242948
O        5.79325000       3.19738000       4.08734000       0.24117444       2.35369246       1.91548397
O        1.37291000       0.81494000       4.23576000      -0.32212991      -0.36549301       0.17232080
Zn       7.15449000       4.00372000       1.45954000       0.48714639       3.21574807      -0.91658647
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.10552731 magmom=9.9997293 free_energy=-91.10821907 stress="-0.06668995208321542 0.001339562269313573 0.0020213782912291514 0.001339562269313573 -0.047847177199304196 0.006426974427362709 0.0020213782912291514 0.006426974427362709 -0.029012503731823274" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.69908000       1.65955000       3.14307000      -0.00863552      -0.77211940       1.22994423
Cr       4.35886000       4.19187000       3.16633000       0.67710437      -1.14653333      -0.80852501
Cr       1.29869000       0.80658000       0.53038000       0.36493402      -0.73720933       1.71341273
Cr       2.82664000       1.76099000       3.10189000       1.93002885      -1.94615351       2.00867778
O        2.75628000       0.05120000       1.94679000      -1.36683606       0.88682452       0.69084554
O        1.38008000       2.05122000       2.03966000      -0.08152746       3.15846512      -2.27897978
O        4.30342000       0.91752000       4.27060000       0.00401578       0.04231317      -0.52042579
O        2.83118000       3.47411000       4.03254000      -0.20160892      -0.04486542       0.07720817
O        0.07047000       0.01818000       1.85486000       1.18028045       0.27107532       0.94276342
O        4.39690000       2.50517000       2.20243000      -1.75607071       0.59158590      -1.19627778
O        5.56979000       3.26714000       4.22039000       0.22780990      -0.13283444      -0.68802952
O        1.44274000       0.70708000       4.32498000      -1.27268210       0.73899656      -0.73675794
Zn       7.09003000       4.07795000       1.48440000       0.30318739      -0.90954517      -0.43385603
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.88050077 magmom=9.9998424 free_energy=-90.88138887 stress="-0.054003372672357004 -0.0011832918264987331 0.019747223794966018 -0.0011832918264987331 -0.06519201347966642 -0.005730533182674687 0.019747223794966018 -0.005730533182674687 -0.021448822341971853" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67377000       1.58169000       3.14680000       0.96657974       2.41763223      -1.91338016
Cr       4.22947000       4.15271000       3.16895000       2.02710968      -0.65934291      -2.23034900
Cr       1.47259000       0.74723000       0.52303000      -1.85565077       1.77834692       3.70938323
Cr       2.96448000       1.79855000       3.13909000      -2.88740827      -3.05902183       0.50896109
O        2.63093000       0.15391000       2.00947000       1.40141671      -0.66019989       0.19146601
O        1.48923000       2.27060000       1.91342000      -0.42569598       0.00931115       0.98443356
O        4.35326000       0.88086000       4.36227000      -0.08728172      -0.18704955      -1.09967295
O        2.71911000       3.37803000       4.12309000       0.62209790       0.28286626      -0.52739377
O        0.25747000       0.04635000       1.83084000      -2.24216275      -0.55142717       1.19979352
O        4.24996000       2.52352000       2.07586000       1.07733194       0.24200612       0.14754996
O        5.44010000       3.31294000       4.20373000       0.50890112      -0.49001954      -0.30981189
O        1.28724000       0.71161000       4.24221000       0.30157453       0.48981189      -0.33643001
Zn       7.04434000       4.11830000       1.48776000       0.59318787       0.38708630      -0.32454960
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.19884784 magmom=10.0000364 free_energy=-91.20304767 stress="-0.04982154259006899 0.022722443348238378 -0.020624540560016644 0.022722443348238378 -0.05746785508830214 -0.015855284274037013 -0.020624540560016644 -0.015855284274037013 -0.018078111703775525" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62717000       1.63515000       3.09999000       2.13554244       0.99165246      -1.09887885
Cr       4.15140000       4.05887000       3.11161000       1.07628428       1.37680814      -0.33272188
Cr       1.53346000       0.76257000       0.65523000      -1.00066473       1.82362169       2.05973804
Cr       3.00633000       1.73654000       3.20645000      -3.44034581      -1.61313168      -0.31394660
O        2.72398000       0.13845000       2.10375000      -0.33896384      -0.42239683      -0.40334119
O        1.50278000       2.37356000       1.97178000      -0.43018383      -1.12762988       0.31317270
O        4.42384000       0.82418000       4.16791000      -0.48037266      -0.11420662      -0.20210459
O        2.71423000       3.33191000       4.18787000       0.95158985       0.61504655      -0.79061745
O        0.15980000       0.11009000       1.94189000      -0.71562773      -0.38951590      -0.88067965
O        4.32828000       2.53055000       1.97707000      -0.77992806      -0.52066159       0.68893041
O        5.49767000       3.20355000       4.05360000       0.53203534       0.70788559       1.17320758
O        1.20667000       0.82086000       4.12937000       1.39722393      -1.21944846       0.71949169
Zn       7.02999000       4.17398000       1.46759000       1.09341082      -0.10802347      -0.93225023
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.19004684 magmom=10.0001101 free_energy=-91.19034436 stress="-0.04806351455905603 0.013354844754454179 -0.0028707052957141744 0.013354844754454179 -0.043629421889264906 -0.030347248910499145 -0.0028707052957141744 -0.030347248910499145 -0.021636316533373796" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.61296000       1.76250000       3.02359000       2.38936984      -2.66220068       2.28889585
Cr       4.10999000       3.98604000       3.06270000       1.31868155       4.12210673       0.33402387
Cr       1.50872000       0.85348000       0.80489000      -0.45825227      -0.43199799      -2.53441310
Cr       2.95457000       1.67105000       3.24456000      -1.83121024      -2.09858166       1.53578195
O        2.72456000       0.07513000       2.10608000      -0.40750287      -0.57226939      -0.04694939
O        1.47038000       2.18692000       2.10455000      -0.39294018       2.85725981      -0.48498443
O        4.45402000       0.67528000       4.05839000       0.04753167       1.13553714      -0.27537676
O        2.92098000       3.37189000       4.27739000       0.16283087      -0.98598868      -0.47547415
O        0.04500000       0.12375000       1.90683000       1.03386807      -0.70198891      -0.17762377
O        4.29262000       2.47951000       1.95909000      -1.11322402       0.12225207       0.12019794
O        5.61585000       3.22121000       4.08260000      -0.77089985       0.47939124       0.12134453
O        1.31743000       0.73640000       4.12983000      -0.35055453      -0.35761392       0.26257281
Zn       7.06567000       4.22372000       1.39554000       0.37230196      -0.90590577      -0.66799536
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.5256955 magmom=9.9998632 free_energy=-91.52578887 stress="-0.05734918173011454 -0.008283072850840591 0.01718963470222671 -0.008283072850840591 -0.00910721290060657 0.008460138223232773 0.01718963470222671 0.008460138223232773 -0.021523409593120435" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.62972000       1.78042000       3.06970000       1.12670970      -1.56690971       0.75429299
Cr       4.13676000       4.02501000       3.04999000      -0.15882266       0.61269806       0.61564350
Cr       1.45554000       0.91680000       0.77931000       1.61048521      -0.53741905      -1.26850376
Cr       2.87485000       1.55451000       3.32398000      -0.91397040       0.22115645      -0.05495954
O        2.60798000      -0.00050000       2.06467000       1.84199219       0.54311426       0.13733687
O        1.38975000       2.45133000       2.08764000       0.28292443      -1.14325779      -0.11522998
O        4.50351000       0.74290000       4.10647000      -0.95725838       0.85388326      -0.70882277
O        3.10730000       3.33240000       4.40033000      -0.71185432      -0.65579209      -1.28852392
O        0.20485000       0.06059000       1.88047000      -2.11628958       0.17486629       0.53765406
O        4.10363000       2.39781000       1.98993000       0.83285149       0.00930974       1.53389493
O        5.64002000       3.31521000       4.08597000       0.02557566      -0.56651542      -1.32810862
O        1.33997000       0.57551000       4.16748000      -0.56588907       1.73941438       0.43218236
Zn       7.12298000       4.21954000       1.28746000      -0.29645426       0.31545162       0.75314388
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.24523948 magmom=10.0002179 free_energy=-91.24731302 stress="-0.065637987575608 -0.00023534906520588273 -0.008613440379069599 -0.00023534906520588273 -0.03381243402050771 0.0025024176161040634 -0.008613440379069599 0.0025024176161040634 -0.03671393112116993" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.65963000       1.73746000       3.14060000      -0.05894965      -1.50320218      -1.11105330
Cr       4.19649000       4.04840000       3.07334000      -1.49977426      -0.46536194       0.36652715
Cr       1.45589000       0.91646000       0.64515000      -0.19221212      -1.74081551       3.26504726
Cr       2.77649000       1.46298000       3.39673000       0.69790019       2.33783818      -0.48251913
O        2.74635000       0.09058000       2.01031000      -0.69104622      -0.26948157       0.00387517
O        1.37218000       2.49364000       2.02313000       0.21126712      -2.02297888      -0.00040153
O        4.39454000       0.91355000       4.26425000       0.16242958      -0.48237927      -0.50972167
O        3.07214000       3.24359000       4.39988000      -0.47664030       1.11764543      -1.11488814
O        0.18429000       0.10676000       1.95352000      -0.54594393      -0.00368299      -0.27125849
O        4.06975000       2.30227000       2.31257000       0.67967337       1.08614974      -1.90668330
O        5.67939000       3.35466000       3.89669000       1.00823518       1.19254674       1.86521367
O        1.22001000       0.68844000       4.24701000       0.80968756       0.52408462      -0.75440063
Zn       7.16838000       4.23029000       1.18197000      -0.10462650       0.22963764       0.65026294
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-90.59341012 magmom=9.9988293 free_energy=-90.59346045 stress="-0.04746629679443641 -0.005352543838592506 -0.007169601066993675 -0.005352543838592506 -0.06215605722687125 -0.008577302166060917 -0.007169601066993675 -0.008577302166060917 -0.052996183821233805" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.70996000       1.65698000       3.12921000      -1.23744491       1.27223798      -0.66637842
Cr       4.21727000       4.06536000       3.11353000       0.68324079       1.28663801      -0.73538175
Cr       1.45026000       0.81928000       0.62824000      -2.07263415      -1.02832428       1.53448545
Cr       2.68857000       1.49198000       3.41320000       3.29357535       2.06425058      -1.13910283
O        2.79419000       0.19294000       1.93342000      -0.54451754      -1.64007307       0.50772430
O        1.40979000       2.09913000       1.98293000       0.39402212       3.04886127       1.27384417
O        4.28990000       0.91308000       4.44993000       0.94516338       0.01968203      -0.83144299
O        2.87302000       3.38653000       4.25516000      -0.17013374      -0.18128356       0.30657560
O        0.07997000       0.16048000       1.97731000       0.19403709      -1.95167123      -0.39916577
O        4.20514000       2.38994000       2.43918000      -0.49677048      -0.70762938      -1.37410481
O        5.83186000       3.46621000       3.95047000      -0.43195035      -0.73431178      -0.23038373
O        1.18140000       0.89144000       4.34115000       0.00117821      -1.06462387       0.22114185
Zn       7.20417000       4.26007000       1.10504000      -0.55776575      -0.38375269       1.53218892
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.04936782 magmom=10.0000544 free_energy=-91.0577214 stress="-0.04496070884746242 -1.6944168107037204e-05 -0.01734277686946011 -1.6944168107037204e-05 -0.0086763704510049 0.011767949865967737 -0.01734277686946011 0.011767949865967737 -0.027202317886924444" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.71464000       1.64119000       3.09577000      -1.05719734       0.65642226       0.89026914
Cr       4.26510000       4.14824000       3.15001000       0.10513470      -1.07416291       0.06629902
Cr       1.35608000       0.71137000       0.70203000       0.09819657       1.64083369       0.13458461
Cr       2.73833000       1.60385000       3.36282000       2.21326089       0.55809031       0.38530460
O        2.69922000       0.00866000       1.96254000       0.43641855       0.43698816       0.08139699
O        1.48829000       2.18484000       2.10110000      -0.97167165       0.62488821      -1.42400512
O        4.33769000       0.89255000       4.44391000       0.03362460       0.51249884      -0.88968381
O        2.71829000       3.50674000       4.07517000       0.95277045      -1.34076585       0.85971212
O        0.13342000      -0.07692000       1.98869000      -0.38872895       1.38755003      -0.43315309
O        4.25322000       2.49408000       2.28665000      -0.52323516      -1.17062191      -0.02768026
O        5.81450000       3.41978000       3.92048000      -0.37387937      -0.62105323       0.86738819
O        1.21304000       0.83806000       4.42874000       0.39189065      -0.71655872      -1.43385967
Zn       7.19961000       4.26033000       1.11394000      -0.91658393      -0.89410888       0.92342729
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.01378978 magmom=9.9994618 free_energy=-91.01553845 stress="-0.053048356552326495 -0.006552147318663459 0.006986473772417689 -0.006552147318663459 -0.05199666217099253 -0.0022489771559647516 0.006986473772417689 -0.0022489771559647516 -0.057735375793844565" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.67318000       1.67045000       3.10721000       0.68767771      -1.48105918      -1.07665996
Cr       4.32592000       4.18639000       3.21095000      -1.94342408      -3.20354314      -1.51974458
Cr       1.27471000       0.70790000       0.76192000       2.89029331       2.14900389      -1.52542460
Cr       2.89356000       1.72392000       3.30006000      -1.37903964      -1.17443358      -0.68593454
O        2.67100000      -0.09897000       1.99017000       0.34757327       1.70941477      -0.40260774
O        1.40300000       2.41654000       2.05434000      -0.18364774      -1.86818737      -0.18120777
O        4.42956000       0.94518000       4.24297000      -0.90368629      -0.44635373      -0.20064852
O        2.77127000       3.42085000       4.06646000       0.87569134       0.69125348       0.53964672
O        0.17200000      -0.09062000       1.95263000      -1.77602739       0.79311201       1.04399324
O        4.22923000       2.42672000       2.13140000       0.21196112       0.03247723       0.16192269
O        5.63626000       3.22897000       3.97789000       1.19200001       1.63633383       1.99170428
O        1.28602000       0.63706000       4.26011000       0.20191338       1.87101471       0.64119240
Zn       7.14000000       4.20750000       1.18866000      -0.22128501      -0.70903290       1.21376837
13
Lattice="5.756100178 0.0 0.0 2.836659847 5.008597625 0.0 -1.604531354 -0.935258509 4.663707228" Properties=species:S:1:pos:R:3:force:R:3 energy=-91.48482935 magmom=9.9994901 free_energy=-91.49322069 stress="-0.043802832858063884 -0.002272283412912475 0.009864425085736466 -0.002272283412912475 -0.04740668105746959 -0.006177254593228427 0.009864425085736466 -0.006177254593228427 -0.0401925544562284" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       5.66248000       1.67812000       3.08013000       1.44706001      -0.97457152       0.80141065
Cr       4.32158000       4.07946000       3.19783000      -0.68596749       1.88451654      -1.52710858
Cr       1.33306000       0.80261000       0.72350000       0.51185134       0.19717490      -1.06110844
Cr       2.97558000       1.77814000       3.20380000      -3.48864761      -2.48850262       0.77729197
O        2.67065000       0.14337000       1.95257000       0.32731944      -0.33514431       0.99285605
O        1.32209000       2.26997000       1.93700000       0.99095640       1.16883278       0.67153206
O        4.37898000       0.81934000       4.14523000      -0.37836592       0.05494081       0.00822446
O        2.90882000       3.40389000       4.29999000      -0.08179791      -0.86542912      -1.07467549
O        0.02461000       0.10451000       1.97584000       0.58208971      -1.05320801      -0.25591114
O        4.25593000       2.40343000       2.03584000       0.23543529       1.46514076       0.18235854
O        5.58704000       3.20322000       4.18103000       0.97123245       0.01625128      -1.58599628
O        1.34214000       0.71819000       4.14116000      -0.40162531       0.62070638       0.59328382
Zn       7.06678000       4.12391000       1.32951000      -0.02954041       0.30929215       1.47784239
