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{
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"elements": [
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"density": 6.308054336368239,
"density_atomic": 0.07542094448229741,
"volume": 2333.5692917676233,
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"formula_full": "Ca32 Ta32 O112",
"formula_reduced": "Ca2Ta2O7",
"formula_anonymous": "A2B2C7",
"energy": -1611.12604067,
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"updated_at": "2021-11-28T01:35:32.899000Z",
"spacegroup": 20
},
{
"id": "mp-680298",
"created_at": "2022-09-04T14:46:12.805855Z",
"structure_string": "Rb24 Ta40 O112\n1.0\n7.455415 0.000000 0.000000\n0.000000 14.934423 0.000000\n0.000000 0.000000 25.648321\nRb Ta O\n24 40 112\ndirect\n0.272411 0.013243 0.480635 Rb\n0.870475 0.002824 0.381889 Rb\n0.227589 0.513243 0.980635 Rb\n0.376894 0.750000 0.206028 Rb\n0.272411 0.486757 0.480635 Rb\n0.727589 0.986757 0.519365 Rb\n0.123106 0.250000 0.706028 Rb\n0.370475 0.002824 0.118111 Rb\n0.651576 0.750000 0.792546 Rb\n0.727589 0.513243 0.519365 Rb\n0.370475 0.497176 0.118111 Rb\n0.876894 0.750000 0.293972 Rb\n0.870475 0.497176 0.381889 Rb\n0.848424 0.250000 0.292546 Rb\n0.227589 0.986757 0.980635 Rb\n0.629525 0.997176 0.881889 Rb\n0.772411 0.013243 0.019365 Rb\n0.772411 0.486757 0.019365 Rb\n0.129525 0.997176 0.618111 Rb\n0.129525 0.502824 0.618111 Rb\n0.348424 0.250000 0.207454 Rb\n0.623106 0.250000 0.793972 Rb\n0.629525 0.502824 0.881889 Rb\n0.151576 0.750000 0.707454 Rb\n0.370262 0.619295 0.356429 Ta\n0.916806 0.250000 0.938634 Ta\n0.416806 0.250000 0.561366 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"elements": [
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"chemical_system": "O-Rb-Ta",
"density": 6.443350969341133,
"density_atomic": 0.06163018284514568,
"volume": 2855.7435963190997,
"volume_molar": 9.771414722444453,
"formula_full": "Rb24 Ta40 O112",
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"formula_anonymous": "A3B5C14",
"energy": -1608.69895803,
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"updated_at": "2021-11-28T01:37:24.198000Z",
"spacegroup": 62
},
{
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"nelements": 6,
"elements": [
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"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,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"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-1199624",
"created_at": "2022-09-04T14:42:52.580682Z",
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0.925871 0.808962 O\n0.120446 0.574129 0.308962 O\n",
"nsites": 292,
"nelements": 6,
"elements": [
"Ti",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 1.2075493610957486,
"density_atomic": 0.07101474463716619,
"volume": 4111.822150342272,
"volume_molar": 8.480127318303783,
"formula_full": "Ti8 Si28 H168 C56 Cl24 O8",
"formula_reduced": "Ti2Si7H42C14(Cl3O)2",
"formula_anonymous": "A2B2C6D7E14F42",
"energy": -1534.08816598,
"energy_per_atom": -5.2537265958219175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1513.85616598,
"band_gap": 1.4835,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.009545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.286000Z",
"spacegroup": 14
},
{
"id": "mp-651806",
"created_at": "2022-09-04T14:41:33.776610Z",
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"updated_at": "2021-11-28T01:35:23.504000Z",
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{
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],
"chemical_system": "Al-B-H-N",
"density": 0.8139922773733809,
"density_atomic": 0.11288832149655349,
"volume": 2834.6599166129836,
"volume_molar": 5.33460032017914,
"formula_full": "Al8 B24 H240 N48",
"formula_reduced": "AlB3(H5N)6",
"formula_anonymous": "AB3C6D30",
"energy": -1524.54463,
"energy_per_atom": -4.76420196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1507.21663,
"band_gap": 5.5391,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.452000Z",
"spacegroup": 60
}
]
}