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{
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"nelements": 2,
"elements": [
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"density": 2.412314454578311,
"density_atomic": 0.06165195688174686,
"volume": 4055.021326890224,
"volume_molar": 9.767963686133962,
"formula_full": "B100 S150",
"formula_reduced": "B2S3",
"formula_anonymous": "A2B3",
"energy": -1472.24775689,
"energy_per_atom": -5.8889910275599995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1396.79775689,
"band_gap": 2.5061,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.392000Z",
"spacegroup": 88
},
{
"id": "mp-24696",
"created_at": "2022-09-04T14:45:11.220864Z",
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Sb\n0.666667 0.333333 0.913930 Sb\n0.333333 0.666667 0.011816 Sb\n0.000000 0.000000 0.494573 Sb\n0.666667 0.333333 0.423594 Sb\n0.333333 0.666667 0.504265 Sb\n0.328707 0.993884 0.465318 Sb\n0.006116 0.334823 0.465318 Sb\n0.665177 0.671293 0.465318 Sb\n0.668005 0.003288 0.460002 Sb\n0.996712 0.664717 0.460002 Sb\n0.335283 0.331995 0.460002 Sb\n",
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"updated_at": "2021-11-28T01:36:47.959000Z",
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:37:11.720000Z",
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},
{
"id": "mp-684018",
"created_at": "2022-09-04T14:39:44.373279Z",
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{
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{
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"nsites": 272,
"nelements": 3,
"elements": [
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se",
"density": 4.327365993061194,
"density_atomic": 0.06804618349937748,
"volume": 3997.2851673964697,
"volume_molar": 8.85007865291239,
"formula_full": "Cu64 Se48 O160",
"formula_reduced": "Cu4Se3O10",
"formula_anonymous": "A3B4C10",
"energy": -1513.3022028500002,
"energy_per_atom": -5.5636110398897065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1403.38220285,
"band_gap": 0.1667,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9982898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.539000Z",
"spacegroup": 14
},
{
"id": "mp-850003",
"created_at": "2022-09-04T14:39:31.963134Z",
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:38:00.765000Z",
"spacegroup": 60
},
{
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O\n0.387209 0.608788 0.582630 O\n0.941814 0.677663 0.735957 O\n0.058186 0.322337 0.235957 O\n0.558186 0.677663 0.235957 O\n0.441814 0.322337 0.735957 O\n0.969301 0.563617 0.815664 O\n0.030699 0.436383 0.315664 O\n0.530699 0.563617 0.315664 O\n0.469301 0.436383 0.815664 O\n0.762479 0.112833 0.560179 O\n0.237521 0.887167 0.060179 O\n0.737521 0.112833 0.060179 O\n0.262479 0.887167 0.560179 O\n0.704122 0.983366 0.488290 O\n0.295878 0.016634 0.988290 O\n0.795878 0.983366 0.988290 O\n0.204122 0.016634 0.488290 O\n0.661783 0.716008 0.396672 O\n0.338217 0.283992 0.896672 O\n0.838217 0.716008 0.896672 O\n0.161783 0.283992 0.396672 O\n0.749250 0.949970 0.374252 O\n0.250750 0.050030 0.874252 O\n0.750750 0.949970 0.874252 O\n0.249250 0.050030 0.374252 O\n0.650763 0.383814 0.454786 O\n0.349237 0.616186 0.954786 O\n0.849237 0.383814 0.954786 O\n0.150763 0.616186 0.454786 O\n0.644863 0.618739 0.507980 O\n0.355137 0.381261 0.007980 O\n0.855137 0.618739 0.007980 O\n0.144863 0.381261 0.507980 O\n0.568899 0.050070 0.419631 O\n0.431101 0.949930 0.919631 O\n0.931101 0.050070 0.919631 O\n0.068899 0.949930 0.419631 O\n0.488064 0.281777 0.388887 O\n0.511936 0.718223 0.888887 O\n0.011936 0.281777 0.888887 O\n0.988064 0.718223 0.388887 O\n0.488107 0.652284 0.430138 O\n0.511893 0.347716 0.930138 O\n0.011893 0.652284 0.930138 O\n0.988107 0.347716 0.430138 O\n0.347578 0.785804 0.433715 O\n0.652422 0.214196 0.933715 O\n0.152422 0.785804 0.933715 O\n0.847578 0.214196 0.433715 O\n0.688573 0.319565 0.355897 O\n0.311427 0.680435 0.855897 O\n0.811427 0.319565 0.855897 O\n0.188573 0.680435 0.355897 O\n0.716479 0.426395 0.275156 O\n0.283521 0.573605 0.775156 O\n0.783521 0.426395 0.775156 O\n0.216479 0.573605 0.275156 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 1.6416794177207203,
"density_atomic": 0.07781871107222606,
"volume": 2775.682056716712,
"volume_molar": 7.738679653034418,
"formula_full": "Mg24 H48 C48 O96",
"formula_reduced": "MgH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -1479.54974857,
"energy_per_atom": -6.849767354490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.59774857,
"band_gap": 4.7464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1051635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.224000Z",
"spacegroup": 29
}
]
}