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"elements": [
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"chemical_system": "Be-N-O",
"density": 2.062942292018024,
"density_atomic": 0.08495534739367307,
"volume": 2730.846345962654,
"volume_molar": 7.088595297120156,
"formula_full": "Be32 N48 O152",
"formula_reduced": "Be4N6O19",
"formula_anonymous": "A4B6C19",
"energy": -1587.48279943,
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"is_stable": null,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.923000Z",
"spacegroup": 205
},
{
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"nsites": 232,
"nelements": 4,
"elements": [
"Ba",
"Sn",
"H",
"O"
],
"chemical_system": "Ba-H-O-Sn",
"density": 2.7111633093706193,
"density_atomic": 0.1056510866499432,
"volume": 2195.9073716742005,
"volume_molar": 5.700027279372272,
"formula_full": "Ba8 Sn8 H128 O88",
"formula_reduced": "BaSnH16O11",
"formula_anonymous": "ABC11D16",
"energy": -1266.72130922,
"energy_per_atom": -5.460005643189655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1206.26530922,
"band_gap": 3.6936,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0788836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.978000Z",
"spacegroup": 14
},
{
"id": "mp-1198774",
"created_at": "2022-09-04T14:40:33.827592Z",
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"elements": [
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"decomposes_to": null,
"formation_energy": null,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.211000Z",
"spacegroup": 60
},
{
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"created_at": "2022-09-04T14:40:03.610546Z",
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"nsites": 236,
"nelements": 6,
"elements": [
"Ta",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ta",
"density": 1.8784125012756132,
"density_atomic": 0.09357259936327778,
"volume": 2522.105847287356,
"volume_molar": 6.435795094908272,
"formula_full": "Ta8 H144 C48 N24 Cl8 O4",
"formula_reduced": "Ta2H36C12N6Cl2O",
"formula_anonymous": "AB2C2D6E12F36",
"energy": -1344.25488905,
"energy_per_atom": -5.695995292584746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.93088905,
"band_gap": 2.6784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1919423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.145000Z",
"spacegroup": 14
},
{
"id": "mp-6407",
"created_at": "2022-09-04T14:42:14.222429Z",
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Se\n0.227996 0.968368 0.296705 Sb\n0.727996 0.531632 0.703295 Sb\n0.772004 0.468368 0.203295 Sb\n0.272004 0.031632 0.796705 Sb\n0.772004 0.031632 0.703295 Sb\n0.272004 0.468368 0.296705 Sb\n0.227996 0.531632 0.796705 Sb\n0.727996 0.968368 0.203295 Sb\n0.243222 0.049757 0.083447 Sb\n0.743222 0.450243 0.916553 Sb\n0.756778 0.549757 0.416553 Sb\n0.256778 0.950243 0.583447 Sb\n0.756778 0.950243 0.916553 Sb\n0.256778 0.549757 0.083447 Sb\n0.243222 0.450243 0.583447 Sb\n0.743222 0.049757 0.416553 Sb\n0.262526 0.274492 0.031098 Sb\n0.762526 0.225508 0.968902 Sb\n0.737474 0.774492 0.468902 Sb\n0.237474 0.725508 0.531098 Sb\n0.737474 0.725508 0.968902 Sb\n0.237474 0.774492 0.031098 Sb\n0.262526 0.225508 0.531098 Sb\n0.762526 0.274492 0.468902 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.994646 0.122199 0.254299 Te\n0.494646 0.377801 0.745701 Te\n0.005354 0.622199 0.245701 Te\n0.505354 0.877801 0.754299 Te\n0.005354 0.877801 0.745701 Te\n0.505354 0.622199 0.254299 Te\n0.994646 0.377801 0.754299 Te\n0.494646 0.122199 0.245701 Te\n0.992696 0.226139 0.128339 Te\n0.492696 0.273861 0.871661 Te\n0.007304 0.726139 0.371661 Te\n0.507304 0.773861 0.628339 Te\n0.007304 0.773861 0.871661 Te\n0.507304 0.726139 0.128339 Te\n0.992696 0.273861 0.628339 Te\n0.492696 0.226139 0.371661 Te\n",
"nsites": 240,
"nelements": 4,
"elements": [
"F",
"Se",
"Sb",
"Te"
],
"chemical_system": "F-Sb-Se-Te",
"density": 3.931876666701004,
"density_atomic": 0.04939678027204472,
"volume": 4858.616263615545,
"volume_molar": 12.191362932632535,
"formula_full": "Sb32 Te16 Se32 F160",
"formula_reduced": "Sb2Te(SeF5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1138.16030747,
"energy_per_atom": -4.742334614458333,
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"total_magnetization": 2.16e-05,
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"updated_at": "2021-11-28T01:35:37.370000Z",
"spacegroup": 61
},
{
"id": "mp-1196581",
"created_at": "2022-09-04T14:45:09.474104Z",
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"elements": [
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"formula_full": "K48 P48 O144",
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"updated_at": "2021-11-28T01:36:47.862000Z",
"spacegroup": 205
}
]
}