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{
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"nelements": 8,
"elements": [
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"B",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "Ag-B-C-Cl-H-N-O-P",
"density": 1.2616277681840589,
"density_atomic": 0.08905697575528816,
"volume": 3323.714930690577,
"volume_molar": 6.76212133740956,
"formula_full": "Ag4 B40 P8 H160 C60 N4 Cl8 O12",
"formula_reduced": "AgB10P2H40C15NCl2O3",
"formula_anonymous": "ABC2D2E3F10G15H40",
"energy": -1582.0178482499998,
"energy_per_atom": -5.344654892736486,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1573.77384825,
"band_gap": 2.0022,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.918000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:47:57.050480Z",
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"nsites": 296,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-Fe-H-N",
"density": 1.578433128345505,
"density_atomic": 0.10046690010527495,
"volume": 2946.243983738269,
"volume_molar": 5.994154048437503,
"formula_full": "Fe8 H144 C24 N72 F48",
"formula_reduced": "FeH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1749.66057325,
"energy_per_atom": -5.911015450168919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1683.44457325,
"band_gap": 3.0483,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.396000Z",
"spacegroup": 205
},
{
"id": "mp-1198154",
"created_at": "2022-09-04T14:41:35.131950Z",
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Cl\n0.117299 0.506123 0.908916 Cl\n0.382701 0.493877 0.408916 Cl\n0.882701 0.493877 0.091084 Cl\n0.617299 0.506123 0.591084 Cl\n",
"nsites": 296,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-S",
"density": 1.1771145844680744,
"density_atomic": 0.08780946878048247,
"volume": 3370.9348673999984,
"volume_molar": 6.858190629822542,
"formula_full": "B88 H144 C32 S16 N8 Cl8",
"formula_reduced": "B11H18C4S2NCl",
"formula_anonymous": "ABC2D4E11F18",
"energy": -1585.28760876,
"energy_per_atom": -5.355701380945946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1569.43960876,
"band_gap": 3.5256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.164000Z",
"spacegroup": 14
},
{
"id": "mp-1201838",
"created_at": "2022-09-04T14:42:27.845795Z",
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"updated_at": "2021-11-28T01:38:11.029000Z",
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},
{
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"nsites": 296,
"nelements": 5,
"elements": [
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],
"chemical_system": "Al-C-F-H-N",
"density": 1.5292931760882689,
"density_atomic": 0.10608598190270076,
"volume": 2790.189567849627,
"volume_molar": 5.6766602448223065,
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"formula_reduced": "AlH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1750.5146188499998,
"energy_per_atom": -5.913900739358107,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1702.34661885,
"band_gap": 5.3017,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.098000Z",
"spacegroup": 205
},
{
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0.694801 O\n0.815415 0.679862 0.805199 O\n0.927203 0.717099 0.438309 O\n0.427203 0.217099 0.061691 O\n0.072797 0.282901 0.561691 O\n0.572797 0.782901 0.938309 O\n0.943611 0.844808 0.352324 O\n0.443611 0.344808 0.147676 O\n0.056389 0.155192 0.647676 O\n0.556389 0.655192 0.852324 O\n",
"nsites": 300,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-U",
"density": 1.6536517202407282,
"density_atomic": 0.08059013950150341,
"volume": 3722.5397778893716,
"volume_molar": 7.472552842382977,
"formula_full": "U4 H168 C56 S28 Cl16 O28",
"formula_reduced": "UH42C14S7Cl4O7",
"formula_anonymous": "AB4C7D7E14F42",
"energy": -1560.59253185,
"energy_per_atom": -5.201975106166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1531.53253185,
"band_gap": 0.2225,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.601175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.901000Z",
"spacegroup": 14
},
{
"id": "mp-1205237",
"created_at": "2022-09-04T14:47:10.159493Z",
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Cl\n0.979399 0.411889 0.735702 Cl\n0.743543 0.013384 0.174353 Cl\n0.243543 0.513384 0.325647 Cl\n0.256457 0.986616 0.825647 Cl\n0.756457 0.486616 0.674353 Cl\n0.507938 0.955937 0.099857 Cl\n0.007938 0.455937 0.400143 Cl\n0.492062 0.044063 0.900143 Cl\n0.992062 0.544063 0.599857 Cl\n",
"nsites": 300,
"nelements": 3,
"elements": [
"Ti",
"C",
"Cl"
],
"chemical_system": "C-Cl-Ti",
"density": 1.7962174309901986,
"density_atomic": 0.06290561958863433,
"volume": 4769.049283066014,
"volume_molar": 9.573295358000207,
"formula_full": "Ti12 C240 Cl48",
"formula_reduced": "Ti(C5Cl)4",
"formula_anonymous": "AB4C20",
"energy": -2430.27790533,
"energy_per_atom": -8.1009263511,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2400.80590533,
"band_gap": 1.1041,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.104000Z",
"spacegroup": 14
},
{
"id": "mp-1201539",
"created_at": "2022-09-04T14:40:55.486739Z",
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},
{
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C\n0.989201 0.607582 0.148275 C\n0.010799 0.107582 0.351725 C\n0.010799 0.392418 0.851725 C\n0.989201 0.892418 0.648275 C\n0.283852 0.089197 0.554377 Cl\n0.716148 0.589197 0.945623 Cl\n0.716148 0.910803 0.445623 Cl\n0.283852 0.410803 0.054377 Cl\n0.973828 0.012338 0.139257 Cl\n0.026172 0.512338 0.360743 Cl\n0.026172 0.987662 0.860743 Cl\n0.973828 0.487662 0.639257 Cl\n",
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"elements": [
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],
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"density": 1.485688866768228,
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"formula_full": "B64 P16 H144 Ir8 C64 Cl8",
"formula_reduced": "B8P2H18IrC8Cl",
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"energy": -1625.61263646,
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"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
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"nsites": 304,
"nelements": 5,
"elements": [
"Si",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-Si",
"density": 0.8497440168087543,
"density_atomic": 0.10225337213155969,
"volume": 2973.0070868359444,
"volume_molar": 5.889429985988026,
"formula_full": "Si4 B8 H200 C84 N8",
"formula_reduced": "SiB2H50C21N2",
"formula_anonymous": "AB2C2D21E50",
"energy": -1653.92830737,
"energy_per_atom": -5.440553642664474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1651.04030737,
"band_gap": 4.3716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0279822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.413000Z",
"spacegroup": 33
},
{
"id": "mp-1204577",
"created_at": "2022-09-04T14:39:08.171172Z",
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F\n0.341701 0.525881 0.409533 F\n0.409533 0.222885 0.341701 F\n0.222885 0.409533 0.525881 F\n0.525881 0.341701 0.222885 F\n0.525881 0.409533 0.341701 F\n0.222885 0.341701 0.409533 F\n0.409533 0.525881 0.222885 F\n0.341701 0.222885 0.525881 F\n0.409533 0.341701 0.525881 F\n0.341701 0.409533 0.222885 F\n0.525881 0.222885 0.409533 F\n0.222885 0.525881 0.341701 F\n0.658299 0.474119 0.590467 F\n0.590467 0.777115 0.658299 F\n0.777115 0.590467 0.474119 F\n0.474119 0.658299 0.777115 F\n0.474119 0.590467 0.658299 F\n0.777115 0.658299 0.590467 F\n0.590467 0.474119 0.777115 F\n0.658299 0.777115 0.474119 F\n0.590467 0.658299 0.474119 F\n0.658299 0.590467 0.777115 F\n0.474119 0.777115 0.590467 F\n0.777115 0.474119 0.658299 F\n0.169403 0.705011 0.909280 F\n0.716306 0.909280 0.705011 F\n0.909280 0.716306 0.169403 F\n0.705011 0.169403 0.716306 F\n0.909280 0.169403 0.705011 F\n0.705011 0.716306 0.909280 F\n0.169403 0.909280 0.716306 F\n0.716306 0.705011 0.169403 F\n0.705011 0.909280 0.169403 F\n0.909280 0.705011 0.716306 F\n0.716306 0.169403 0.909280 F\n0.169403 0.716306 0.705011 F\n0.830597 0.294989 0.090720 F\n0.283694 0.090720 0.294989 F\n0.090720 0.283694 0.830597 F\n0.294989 0.830597 0.283694 F\n0.090720 0.830597 0.294989 F\n0.294989 0.283694 0.090720 F\n0.830597 0.090720 0.283694 F\n0.283694 0.294989 0.830597 F\n0.294989 0.090720 0.830597 F\n0.090720 0.294989 0.283694 F\n0.283694 0.830597 0.090720 F\n0.830597 0.283694 0.294989 F\n0.205011 0.669403 0.409280 F\n0.409280 0.216306 0.205011 F\n0.216306 0.409280 0.669403 F\n0.669403 0.205011 0.216306 F\n0.669403 0.409280 0.205011 F\n0.216306 0.205011 0.409280 F\n0.409280 0.669403 0.216306 F\n0.205011 0.216306 0.669403 F\n0.409280 0.205011 0.669403 F\n0.205011 0.409280 0.216306 F\n0.669403 0.216306 0.409280 F\n0.216306 0.669403 0.205011 F\n0.794989 0.330597 0.590720 F\n0.590720 0.783694 0.794989 F\n0.783694 0.590720 0.330597 F\n0.330597 0.794989 0.783694 F\n0.330597 0.590720 0.794989 F\n0.783694 0.794989 0.590720 F\n0.590720 0.330597 0.783694 F\n0.794989 0.783694 0.330597 F\n0.590720 0.794989 0.330597 F\n0.794989 0.590720 0.783694 F\n0.330597 0.783694 0.590720 F\n0.783694 0.330597 0.794989 F\n0.063176 0.895172 0.956637 F\n0.585016 0.956637 0.895172 F\n0.956637 0.585016 0.063176 F\n0.895172 0.063176 0.585016 F\n0.956637 0.063176 0.895172 F\n0.895172 0.585016 0.956637 F\n0.063176 0.956637 0.585016 F\n0.585016 0.895172 0.063176 F\n0.895172 0.956637 0.063176 F\n0.956637 0.895172 0.585016 F\n0.585016 0.063176 0.956637 F\n0.063176 0.585016 0.895172 F\n0.936824 0.104828 0.043363 F\n0.414984 0.043363 0.104828 F\n0.043363 0.414984 0.936824 F\n0.104828 0.936824 0.414984 F\n0.043363 0.936824 0.104828 F\n0.104828 0.414984 0.043363 F\n0.936824 0.043363 0.414984 F\n0.414984 0.104828 0.936824 F\n0.104828 0.043363 0.936824 F\n0.043363 0.104828 0.414984 F\n0.414984 0.936824 0.043363 F\n0.936824 0.414984 0.104828 F\n0.395172 0.563176 0.456637 F\n0.456637 0.085016 0.395172 F\n0.085016 0.456637 0.563176 F\n0.563176 0.395172 0.085016 F\n0.563176 0.456637 0.395172 F\n0.085016 0.395172 0.456637 F\n0.456637 0.563176 0.085016 F\n0.395172 0.085016 0.563176 F\n0.456637 0.395172 0.563176 F\n0.395172 0.456637 0.085016 F\n0.563176 0.085016 0.456637 F\n0.085016 0.563176 0.395172 F\n0.604828 0.436824 0.543363 F\n0.543363 0.914984 0.604828 F\n0.914984 0.543363 0.436824 F\n0.436824 0.604828 0.914984 F\n0.436824 0.543363 0.604828 F\n0.914984 0.604828 0.543363 F\n0.543363 0.436824 0.914984 F\n0.604828 0.914984 0.436824 F\n0.543363 0.604828 0.436824 F\n0.604828 0.543363 0.914984 F\n0.436824 0.914984 0.543363 F\n0.914984 0.436824 0.604828 F\n",
"nsites": 312,
"nelements": 3,
"elements": [
"Te",
"C",
"F"
],
"chemical_system": "C-F-Te",
"density": 2.4965263969418325,
"density_atomic": 0.05965498234306339,
"volume": 5230.074467305227,
"volume_molar": 10.094950201087851,
"formula_full": "Te24 C96 F192",
"formula_reduced": "Te(CF2)4",
"formula_anonymous": "AB4C8",
"energy": -1742.14255441,
"energy_per_atom": -5.58379023849359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1653.43855441,
"band_gap": 3.5365,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.276000Z",
"spacegroup": 228
}
]
}