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{
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{
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"structure_string": "Ho3 Al9 Ni6\n1.0\n4.476624 -7.753740 0.000000\n4.476624 7.753740 0.000000\n0.000000 0.000000 4.003402\nHo Al Ni\n3 9 6\ndirect\n0.333333 0.666667 0.500000 Ho\n0.666667 0.333333 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.297680 0.000000 0.500000 Al\n0.702320 0.000000 0.500000 Al\n0.000000 0.297680 0.500000 Al\n0.000000 0.702320 0.500000 Al\n0.702320 0.702320 0.500000 Al\n0.297680 0.297680 0.500000 Al\n0.180983 0.361966 0.000000 Ni\n0.819017 0.638034 0.000000 Ni\n0.638034 0.819017 0.000000 Ni\n0.361966 0.180983 0.000000 Ni\n0.180983 0.819017 0.000000 Ni\n0.819017 0.180983 0.000000 Ni\n",
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{
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{
"id": "mp-1247662",
"created_at": "2022-09-04T14:39:23.360159Z",
"structure_string": "Ca8 Ti2 Mn6 O23\n1.0\n7.672093 0.000000 0.000000\n0.000000 7.661667 0.000000\n0.000000 0.000000 7.681164\nCa Ti Mn O\n8 2 6 23\ndirect\n0.257002 0.262206 0.251154 Ca\n0.260624 0.268051 0.739812 Ca\n0.257002 0.737794 0.251154 Ca\n0.260624 0.731949 0.739812 Ca\n0.742998 0.262206 0.251154 Ca\n0.739376 0.268051 0.739812 Ca\n0.742998 0.737794 0.251154 Ca\n0.739376 0.731949 0.739812 Ca\n0.000000 0.000000 0.985409 Ti\n0.500000 0.000000 0.007712 Ti\n0.000000 0.000000 0.499453 Mn\n0.000000 0.500000 0.005149 Mn\n0.000000 0.500000 0.495910 Mn\n0.500000 0.000000 0.497624 Mn\n0.500000 0.500000 0.999135 Mn\n0.500000 0.500000 0.497868 Mn\n0.000000 0.000000 0.756375 O\n0.000000 0.500000 0.250645 O\n0.000000 0.500000 0.749940 O\n0.500000 0.000000 0.255106 O\n0.500000 0.000000 0.750360 O\n0.500000 0.500000 0.249588 O\n0.500000 0.500000 0.749180 O\n0.243432 0.000000 0.039013 O\n0.248298 0.000000 0.476200 O\n0.250343 0.500000 0.995729 O\n0.250462 0.500000 0.506017 O\n0.756568 0.000000 0.039013 O\n0.751702 0.000000 0.476200 O\n0.749657 0.500000 0.995729 O\n0.749538 0.500000 0.506017 O\n0.000000 0.248487 0.024725 O\n0.000000 0.247836 0.474559 O\n0.000000 0.751513 0.024725 O\n0.000000 0.752164 0.474559 O\n0.500000 0.252215 0.996610 O\n0.500000 0.250165 0.505491 O\n0.500000 0.747785 0.996610 O\n0.500000 0.749835 0.505491 O\n",
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{
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{
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"updated_at": "2021-11-28T01:34:41.746000Z",
"spacegroup": 63
},
{
"id": "mp-1206769",
"created_at": "2022-09-04T14:39:23.484782Z",
"structure_string": "Tm4 Mg2 Ni4\n1.0\n7.236254 0.000000 0.000000\n0.000000 7.236254 0.000000\n0.000000 0.000000 3.711178\nTm Mg Ni\n4 2 4\ndirect\n0.673972 0.173972 0.500000 Tm\n0.326028 0.826028 0.500000 Tm\n0.173972 0.326028 0.500000 Tm\n0.826028 0.673972 0.500000 Tm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.119337 0.619337 0.000000 Ni\n0.880663 0.380663 0.000000 Ni\n0.619337 0.880663 0.000000 Ni\n0.380663 0.119337 0.000000 Ni\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Tm",
"density": 8.195639626044217,
"density_atomic": 0.051458913192724956,
"volume": 194.3297939959944,
"volume_molar": 11.70281373305681,
"formula_full": "Tm4 Mg2 Ni4",
"formula_reduced": "Tm2MgNi2",
"formula_anonymous": "AB2C2",
"energy": -48.29791393,
"energy_per_atom": -4.829791393,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.29791393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.774000Z",
"spacegroup": 127
},
{
"id": "mp-1086672",
"created_at": "2022-09-04T14:39:23.487631Z",
"structure_string": "Mn2 O6\n1.0\n-2.606400 2.844543 3.138173\n2.606400 -2.844543 3.138173\n2.606400 2.844543 -3.138173\nMn O\n2 6\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.566049 0.816049 O\n0.250000 0.433951 0.183951 O\n0.109327 0.109327 0.500000 O\n0.390673 0.890673 0.000000 O\n0.609327 0.109327 0.000000 O\n0.890673 0.890673 0.500000 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 3.673304845461494,
"density_atomic": 0.08596062093154365,
"volume": 93.06587031718803,
"volume_molar": 7.005697137525152,
"formula_full": "Mn2 O6",
"formula_reduced": "MnO3",
"formula_anonymous": "AB3",
"energy": -55.00568849,
"energy_per_atom": -6.87571106125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.70368849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0032235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.190000Z",
"spacegroup": 74
}
]
}