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{
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"results": [
{
"id": "mp-1215293",
"created_at": "2022-09-04T14:42:20.599194Z",
"structure_string": "Zr3 Mn9\n1.0\n2.435204 -4.217898 0.000000\n2.435204 4.217898 0.000000\n0.000000 0.000000 7.989350\nZr Mn\n3 9\ndirect\n0.666667 0.333333 0.553453 Zr\n0.666667 0.333333 0.935281 Zr\n0.000000 0.000000 0.073783 Zr\n0.333333 0.666667 0.501042 Mn\n0.333333 0.666667 0.003295 Mn\n0.992268 0.496134 0.258004 Mn\n0.503866 0.496134 0.258004 Mn\n0.503866 0.007732 0.258004 Mn\n0.677058 0.838529 0.742967 Mn\n0.161471 0.838529 0.742967 Mn\n0.161471 0.322942 0.742967 Mn\n0.000000 0.000000 0.430284 Mn\n",
"nsites": 12,
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"density": 7.771451531156703,
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"formula_full": "Zr3 Mn9",
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"spacegroup": 156
},
{
"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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],
"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",
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"energy": -106.35809131,
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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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"updated_at": "2021-11-28T01:37:51.240000Z",
"spacegroup": 156
},
{
"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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],
"chemical_system": "F-Mn-Zr",
"density": 3.701268386778355,
"density_atomic": 0.05036045152756117,
"volume": 198.56851351952673,
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"formula_full": "Zr3 Mn1 F6",
"formula_reduced": "Zr3MnF6",
"formula_anonymous": "AB3C6",
"energy": -69.60156114,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.9969459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.905000Z",
"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,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Mn-Zr",
"density": 3.3087529169304295,
"density_atomic": 0.04501978064735512,
"volume": 222.12458293235804,
"volume_molar": 13.376655046749539,
"formula_full": "Zr3 Mn1 F6",
"formula_reduced": "Zr3MnF6",
"formula_anonymous": "AB3C6",
"energy": -70.47544961999999,
"energy_per_atom": -7.047544961999999,
"energy_above_hull": null,
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"energy_uncorrected": -66.03544962,
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"is_theoretical": true,
"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,
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"elements": [
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"Mn",
"Co"
],
"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-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,
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"formula_full": "Zr3 Mn1",
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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",
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"density": 6.488144894458336,
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"volume": 84.10259423548821,
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"formula_full": "Zr3 Mn1",
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"energy": -34.24545082,
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"updated_at": "2021-11-28T01:35:08.634000Z",
"spacegroup": 139
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{
"id": "mp-20695",
"created_at": "2022-09-04T14:41:45.394948Z",
"structure_string": "Zr3 In1\n1.0\n4.478436 0.000000 0.000000\n0.000000 4.478436 0.000000\n0.000000 0.000000 4.478436\nZr In\n3 1\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 In\n",
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{
"id": "mp-1188012",
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"structure_string": "Zr3 I1\n1.0\n4.483789 0.000000 0.000000\n0.000000 4.483789 0.000000\n0.000000 0.000000 4.483789\nZr I\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 I\n",
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{
"id": "mp-1215581",
"created_at": "2022-09-04T14:40:09.112250Z",
"structure_string": "Zr3 H1 C2\n1.0\n1.679790 -2.909482 0.000000\n1.679790 2.909482 0.000000\n0.000000 0.000000 8.023846\nZr H C\n3 1 2\ndirect\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.178085 Zr\n0.666667 0.333333 0.821915 Zr\n0.000000 0.000000 0.000000 H\n0.333333 0.666667 0.675583 C\n0.666667 0.333333 0.324417 C\n",
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"volume": 78.43018630720067,
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"formula_full": "Zr3 H1 C2",
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"formula_anonymous": "AB2C3",
"energy": -51.89065154,
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"updated_at": "2021-11-28T01:34:48.604000Z",
"spacegroup": 164
},
{
"id": "mp-1091395",
"created_at": "2022-09-04T14:42:27.566215Z",
"structure_string": "Zr3 Ge3 Os3\n1.0\n3.383729 -5.860791 0.000000\n3.383729 5.860791 0.000000\n0.000000 0.000000 3.828461\nZr Ge Os\n3 3 3\ndirect\n0.413809 0.413809 0.500000 Zr\n0.586191 0.000000 0.500000 Zr\n0.000000 0.586191 0.500000 Zr\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.755593 0.755593 0.000000 Os\n0.244407 0.000000 0.000000 Os\n0.000000 0.244407 0.000000 Os\n",
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}
]
}