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{
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"results": [
{
"id": "mp-1237280",
"created_at": "2022-09-04T14:43:49.320019Z",
"structure_string": "Zr3 Mn1 F6\n1.0\n-3.613422 -4.480510 2.186881\n-3.811411 4.551859 -2.644794\n-0.114128 3.546097 -7.821992\nZr Mn F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n0.751564 0.375860 0.778436 F\n0.248436 0.624139 0.221563 F\n0.890166 0.973351 0.710957 F\n0.109834 0.026649 0.289043 F\n0.725257 0.749136 0.104320 F\n0.274743 0.250864 0.895680 F\n",
"nsites": 10,
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"elements": [
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"formula_full": "Zr3 Mn1 F6",
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"spacegroup": 2
},
{
"id": "mp-1205586",
"created_at": "2022-09-04T14:42:38.188884Z",
"structure_string": "Zr3 Mn1 F6\n1.0\n-3.370201 -5.066970 -0.035242\n-3.729923 5.881833 2.507809\n2.712469 -1.005583 -6.834831\nZr Mn F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n0.902338 0.269073 0.081751 F\n0.097662 0.730927 0.918249 F\n0.886753 0.815248 0.624882 F\n0.113247 0.184752 0.375118 F\n0.615258 0.723106 0.910159 F\n0.384742 0.276894 0.089841 F\n",
"nsites": 10,
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"elements": [
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],
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"volume": 222.12458293235804,
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"formula_full": "Zr3 Mn1 F6",
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"updated_at": "2021-11-28T01:36:01.747000Z",
"spacegroup": 2
},
{
"id": "mp-1215872",
"created_at": "2022-09-04T14:41:22.532655Z",
"structure_string": "Zr3 Mn1 Co8\n1.0\n-3.399317 -3.399317 0.000000\n0.000000 3.399317 -3.399317\n3.388276 -6.787594 -3.388276\nZr Mn Co\n3 1 8\ndirect\n0.377155 0.622845 0.868534 Zr\n0.989528 0.010472 0.031415 Zr\n0.506902 0.493098 0.479293 Zr\n0.863506 0.136494 0.409483 Mn\n0.437196 0.562804 0.187321 Co\n0.940465 0.059535 0.678143 Co\n0.437196 0.061714 0.187321 Co\n0.940465 0.559073 0.678143 Co\n0.189453 0.810547 0.431640 Co\n0.688919 0.311081 0.933244 Co\n0.938286 0.562804 0.187321 Co\n0.440927 0.059535 0.678143 Co\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Co-Mn-Zr",
"density": 8.476261331340343,
"density_atomic": 0.07656062285291156,
"volume": 156.7385367678425,
"volume_molar": 7.865846091103192,
"formula_full": "Zr3 Mn1 Co8",
"formula_reduced": "Zr3MnCo8",
"formula_anonymous": "AB3C8",
"energy": -94.42374637,
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"updated_at": "2021-11-28T01:35:17.454000Z",
"spacegroup": 160
},
{
"id": "mp-1215733",
"created_at": "2022-09-04T14:45:53.453510Z",
"structure_string": "Zr3 Mn8 Si1\n1.0\n2.426256 -4.202399 0.000000\n2.426256 4.202399 0.000000\n0.000000 0.000000 8.049935\nZr Mn Si\n3 8 1\ndirect\n0.333333 0.666667 0.556043 Zr\n0.333333 0.666667 0.935175 Zr\n0.000000 0.000000 0.079240 Zr\n0.666667 0.333333 0.496304 Mn\n0.666667 0.333333 0.992856 Mn\n0.495676 0.504324 0.256483 Mn\n0.495676 0.991353 0.256483 Mn\n0.008647 0.504324 0.256483 Mn\n0.841015 0.158985 0.744979 Mn\n0.841015 0.682031 0.744979 Mn\n0.317969 0.158985 0.744979 Mn\n0.000000 0.000000 0.436055 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Mn-Si-Zr",
"density": 7.498328733517122,
"density_atomic": 0.07310127805080528,
"volume": 164.15581669666594,
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"formula_full": "Zr3 Mn8 Si1",
"formula_reduced": "Zr3Mn8Si",
"formula_anonymous": "AB3C8",
"energy": -106.35809131,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:13.431000Z",
"spacegroup": 156
},
{
"id": "mp-1215704",
"created_at": "2022-09-04T14:46:59.159987Z",
"structure_string": "Zr3 Mn8 Al1\n1.0\n2.434457 -4.216604 0.000000\n2.434457 4.216604 0.000000\n0.000000 0.000000 8.120783\nZr Mn Al\n3 8 1\ndirect\n0.666667 0.333333 0.441664 Zr\n0.666667 0.333333 0.065310 Zr\n0.000000 0.000000 0.923419 Zr\n0.333333 0.666667 0.502538 Mn\n0.333333 0.666667 0.005050 Mn\n0.504381 0.008762 0.745221 Mn\n0.504381 0.495619 0.745221 Mn\n0.991238 0.495619 0.745221 Mn\n0.159974 0.319947 0.254218 Mn\n0.159974 0.840026 0.254218 Mn\n0.680053 0.840026 0.254218 Mn\n0.000000 0.000000 0.563719 Al\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Mn-Zr",
"density": 7.371920615578523,
"density_atomic": 0.07197611815188147,
"volume": 166.72196706521493,
"volume_molar": 8.36685961209007,
"formula_full": "Zr3 Mn8 Al1",
"formula_reduced": "Zr3Mn8Al",
"formula_anonymous": "AB3C8",
"energy": -105.13278463,
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"band_gap": 0.0,
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"total_magnetization": 0.7064233,
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"updated_at": "2021-11-28T01:37:51.240000Z",
"spacegroup": 156
},
{
"id": "mp-31310",
"created_at": "2022-09-04T14:45:26.012110Z",
"structure_string": "Zr24 Mn32 Si48\n1.0\n17.134248 0.000000 0.000000\n0.000000 17.134248 0.000000\n0.000000 0.000000 5.091506\nZr Mn Si\n24 32 48\ndirect\n0.101877 0.204168 0.000000 Zr\n0.204168 0.898123 0.500000 Zr\n0.795832 0.101877 0.500000 Zr\n0.898123 0.795832 0.000000 Zr\n0.398123 0.704168 0.000000 Zr\n0.601877 0.295832 0.000000 Zr\n0.704168 0.601877 0.500000 Zr\n0.295832 0.398123 0.500000 Zr\n0.298868 0.282455 0.000000 Zr\n0.282455 0.701132 0.500000 Zr\n0.717545 0.298868 0.500000 Zr\n0.701132 0.717545 0.000000 Zr\n0.201132 0.782455 0.000000 Zr\n0.798868 0.217545 0.000000 Zr\n0.782455 0.798868 0.500000 Zr\n0.217545 0.201132 0.500000 Zr\n0.209818 0.473988 0.000000 Zr\n0.473988 0.790182 0.500000 Zr\n0.526012 0.209818 0.500000 Zr\n0.790182 0.526012 0.000000 Zr\n0.290182 0.973988 0.000000 Zr\n0.709818 0.026012 0.000000 Zr\n0.973988 0.709818 0.500000 Zr\n0.026012 0.290182 0.500000 Zr\n0.154031 0.051931 0.251128 Mn\n0.051931 0.845969 0.751128 Mn\n0.948069 0.154031 0.751128 Mn\n0.845969 0.948069 0.251128 Mn\n0.345969 0.551931 0.748872 Mn\n0.654031 0.448069 0.748872 Mn\n0.551931 0.654031 0.248872 Mn\n0.448069 0.345969 0.248872 Mn\n0.845969 0.948069 0.748872 Mn\n0.948069 0.154031 0.248872 Mn\n0.051931 0.845969 0.248872 Mn\n0.154031 0.051931 0.748872 Mn\n0.654031 0.448069 0.251128 Mn\n0.345969 0.551931 0.251128 Mn\n0.448069 0.345969 0.751128 Mn\n0.551931 0.654031 0.751128 Mn\n0.044083 0.385027 0.000000 Mn\n0.385027 0.955917 0.500000 Mn\n0.614973 0.044083 0.500000 Mn\n0.955917 0.614973 0.000000 Mn\n0.455917 0.885027 0.000000 Mn\n0.544083 0.114973 0.000000 Mn\n0.885027 0.544083 0.500000 Mn\n0.114973 0.455917 0.500000 Mn\n0.126225 0.626225 0.250000 Mn\n0.626225 0.873775 0.750000 Mn\n0.373775 0.126225 0.750000 Mn\n0.873775 0.373775 0.250000 Mn\n0.873775 0.373775 0.750000 Mn\n0.373775 0.126225 0.250000 Mn\n0.626225 0.873775 0.250000 Mn\n0.126225 0.626225 0.750000 Mn\n0.435111 0.023599 0.000000 Si\n0.023599 0.564889 0.500000 Si\n0.976401 0.435111 0.500000 Si\n0.564889 0.976401 0.000000 Si\n0.064889 0.523599 0.000000 Si\n0.935111 0.476401 0.000000 Si\n0.523599 0.935111 0.500000 Si\n0.476401 0.064889 0.500000 Si\n0.030998 0.061924 0.000000 Si\n0.061924 0.969002 0.500000 Si\n0.938076 0.030998 0.500000 Si\n0.969002 0.938076 0.000000 Si\n0.469002 0.561924 0.000000 Si\n0.530998 0.438076 0.000000 Si\n0.561924 0.530998 0.500000 Si\n0.438076 0.469002 0.500000 Si\n0.247781 0.130021 0.000000 Si\n0.130021 0.752219 0.500000 Si\n0.869979 0.247781 0.500000 Si\n0.752219 0.869979 0.000000 Si\n0.252219 0.630021 0.000000 Si\n0.747781 0.369979 0.000000 Si\n0.630021 0.747781 0.500000 Si\n0.369979 0.252219 0.500000 Si\n0.452095 0.224819 0.000000 Si\n0.224819 0.547905 0.500000 Si\n0.775181 0.452095 0.500000 Si\n0.547905 0.775181 0.000000 Si\n0.047905 0.724819 0.000000 Si\n0.952095 0.275181 0.000000 Si\n0.724819 0.952095 0.500000 Si\n0.275181 0.047905 0.500000 Si\n0.363824 0.432107 0.000000 Si\n0.432107 0.636176 0.500000 Si\n0.567893 0.363824 0.500000 Si\n0.636176 0.567893 0.000000 Si\n0.136176 0.932107 0.000000 Si\n0.863824 0.067893 0.000000 Si\n0.932107 0.863824 0.500000 Si\n0.067893 0.136176 0.500000 Si\n0.661666 0.161666 0.250000 Si\n0.161666 0.338334 0.750000 Si\n0.838334 0.661666 0.750000 Si\n0.338334 0.838334 0.250000 Si\n0.338334 0.838334 0.750000 Si\n0.838334 0.661666 0.250000 Si\n0.161666 0.338334 0.250000 Si\n0.661666 0.161666 0.750000 Si\n",
"nsites": 104,
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"elements": [
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],
"chemical_system": "Mn-Si-Zr",
"density": 5.882737949437705,
"density_atomic": 0.06957560352983258,
"volume": 1494.7768287113306,
"volume_molar": 8.655535064698118,
"formula_full": "Zr24 Mn32 Si48",
"formula_reduced": "Zr3(Mn2Si3)2",
"formula_anonymous": "A3B4C6",
"energy": -824.03126375,
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"updated_at": "2021-11-28T01:36:54.183000Z",
"spacegroup": 135
},
{
"id": "mp-1188027",
"created_at": "2022-09-04T14:48:04.855676Z",
"structure_string": "Zr3 Mn1\n1.0\n4.373220 0.000000 0.000000\n0.000000 4.373220 0.000000\n0.000000 0.000000 4.373220\nZr Mn\n3 1\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Mn-Zr",
"density": 6.524180315363031,
"density_atomic": 0.04782511406955315,
"volume": 83.63806501711024,
"volume_molar": 12.59200501067674,
"formula_full": "Zr3 Mn1",
"formula_reduced": "Zr3Mn",
"formula_anonymous": "AB3",
"energy": -34.2472972,
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"updated_at": "2021-11-28T01:38:28.259000Z",
"spacegroup": 221
},
{
"id": "mp-1188041",
"created_at": "2022-09-04T14:41:01.233378Z",
"structure_string": "Zr3 Mn1\n1.0\n-2.156115 2.156115 4.522781\n2.156115 -2.156115 4.522781\n2.156115 2.156115 -4.522781\nZr Mn\n3 1\ndirect\n0.750000 0.250000 0.500000 Zr\n0.250000 0.750000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Mn-Zr",
"density": 6.488144894458336,
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"volume": 84.10259423548821,
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"formula_full": "Zr3 Mn1",
"formula_reduced": "Zr3Mn",
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"energy": -34.24545082,
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"updated_at": "2021-11-28T01:35:08.634000Z",
"spacegroup": 139
},
{
"id": "mp-30748",
"created_at": "2022-09-04T14:47:01.219285Z",
"structure_string": "Zr12 Ir4\n1.0\n-5.414172 5.414172 2.863838\n5.414172 -5.414172 2.863838\n5.414172 5.414172 -2.863838\nZr Ir\n12 4\ndirect\n0.546289 0.958261 0.000000 Zr\n0.453711 0.453711 0.411972 Zr\n0.041739 0.041739 0.588028 Zr\n0.958261 0.546289 0.000000 Zr\n0.500000 0.854264 0.354264 Zr\n0.854264 0.500000 0.354264 Zr\n0.145736 0.500000 0.645736 Zr\n0.500000 0.145736 0.645736 Zr\n0.166970 0.358334 0.000000 Zr\n0.833030 0.833030 0.191364 Zr\n0.641666 0.641666 0.808636 Zr\n0.358334 0.166970 0.000000 Zr\n0.000000 0.707916 0.707916 Ir\n0.707916 0.000000 0.707916 Ir\n0.292084 0.000000 0.292084 Ir\n0.000000 0.292084 0.292084 Ir\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ir-Zr",
"density": 9.215502251206859,
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"volume": 335.7936937611375,
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"formula_full": "Zr12 Ir4",
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"updated_at": "2021-11-28T01:37:49.531000Z",
"spacegroup": 121
},
{
"id": "mp-34291",
"created_at": "2022-09-04T14:39:07.677936Z",
"structure_string": "Zr6 In2 F30\n1.0\n5.180309 -6.159093 0.000000\n5.180309 6.159093 0.000000\n-2.142504 0.000000 7.757558\nZr In F\n6 2 30\ndirect\n0.680643 0.819357 0.250000 Zr\n0.750000 0.319357 0.180643 Zr\n0.819357 0.250000 0.680643 Zr\n0.180643 0.750000 0.319357 Zr\n0.250000 0.680643 0.819357 Zr\n0.319357 0.180643 0.750000 Zr\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n0.962364 0.537636 0.250000 F\n0.283634 0.519860 0.278736 F\n0.150364 0.675606 0.048199 F\n0.750000 0.037636 0.462364 F\n0.778736 0.019860 0.783634 F\n0.548199 0.175606 0.650364 F\n0.980140 0.216366 0.221264 F\n0.216366 0.221264 0.980140 F\n0.675606 0.048199 0.150364 F\n0.824394 0.349636 0.451801 F\n0.537636 0.250000 0.962364 F\n0.048199 0.150364 0.675606 F\n0.349636 0.451801 0.824394 F\n0.519860 0.278736 0.283634 F\n0.278736 0.283634 0.519860 F\n0.721264 0.716366 0.480140 F\n0.480140 0.721264 0.716366 F\n0.650364 0.548199 0.175606 F\n0.951801 0.849636 0.324394 F\n0.462364 0.750000 0.037636 F\n0.175606 0.650364 0.548199 F\n0.324394 0.951801 0.849636 F\n0.783634 0.778736 0.019860 F\n0.019860 0.783634 0.778736 F\n0.451801 0.824394 0.349636 F\n0.221264 0.980140 0.216366 F\n0.250000 0.962364 0.537636 F\n0.849636 0.324394 0.951801 F\n0.716366 0.480140 0.721264 F\n0.037636 0.462364 0.750000 F\n",
"nsites": 38,
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"elements": [
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"In",
"F"
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