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{
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},
{
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"created_at": "2022-09-04T14:45:08.322779Z",
"structure_string": "K6 Ga6 Br24\n1.0\n7.298633 -11.500469 0.000000\n7.298633 11.500469 0.000000\n-10.822677 0.000000 8.270458\nK Ga Br\n6 6 24\ndirect\n0.882833 0.693371 0.097651 K\n0.097651 0.882833 0.693371 K\n0.693371 0.097651 0.882833 K\n0.193371 0.382833 0.597651 K\n0.597651 0.193371 0.382833 K\n0.382833 0.597651 0.193371 K\n0.872042 0.083896 0.687328 Ga\n0.687328 0.872042 0.083896 Ga\n0.083896 0.687328 0.872042 Ga\n0.583896 0.372042 0.187328 Ga\n0.187328 0.583896 0.372042 Ga\n0.372042 0.187328 0.583896 Ga\n0.963981 0.122006 0.904462 Br\n0.904462 0.963981 0.122006 Br\n0.122006 0.904462 0.963981 Br\n0.622006 0.463981 0.404462 Br\n0.404462 0.622006 0.463981 Br\n0.463981 0.404462 0.622006 Br\n0.076675 0.324498 0.784713 Br\n0.784713 0.076675 0.324498 Br\n0.324498 0.784713 0.076675 Br\n0.824498 0.576675 0.284713 Br\n0.284713 0.824498 0.576675 Br\n0.576675 0.284713 0.824498 Br\n0.638396 0.022151 0.563611 Br\n0.563611 0.638396 0.022151 Br\n0.022151 0.563611 0.638396 Br\n0.522151 0.138396 0.063611 Br\n0.063611 0.522151 0.138396 Br\n0.138396 0.063611 0.522151 Br\n0.803368 0.864429 0.492388 Br\n0.492388 0.803368 0.864429 Br\n0.864429 0.492388 0.803368 Br\n0.364429 0.303368 0.992388 Br\n0.992388 0.364429 0.303368 Br\n0.303368 0.992388 0.364429 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-K",
"density": 3.0744751516234587,
"density_atomic": 0.025929005900182604,
"volume": 1388.4064872593697,
"volume_molar": 23.225498051036308,
"formula_full": "K6 Ga6 Br24",
"formula_reduced": "KGaBr4",
"formula_anonymous": "ABC4",
"energy": -120.7621299,
"energy_per_atom": -3.3545036083333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.9461299,
"band_gap": 3.5771,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.639000Z",
"spacegroup": 161
},
{
"id": "mp-1234711",
"created_at": "2022-09-04T14:45:13.448613Z",
"structure_string": "Sm6 Mg1 Sb10 O24\n1.0\n9.108674 -0.000000 -3.220403\n-4.554338 7.888344 -3.220403\n0.000000 0.000000 9.661209\nSm Mg Sb O\n6 1 10 24\ndirect\n0.500000 0.750000 0.250000 Sm\n0.250000 0.750000 0.500000 Sm\n0.750000 0.250000 0.500000 Sm\n0.250000 0.500000 0.750000 Sm\n0.750000 0.500000 0.250000 Sm\n0.500000 0.250000 0.750000 Sm\n0.000000 0.000000 0.000000 Mg\n1.000000 1.000000 0.506259 Sb\n0.000000 0.506259 0.000000 Sb\n0.506259 0.000000 0.000000 Sb\n0.493741 0.493741 0.493741 Sb\n0.710667 1.000000 0.710667 Sb\n0.289333 0.000000 0.289333 Sb\n1.000000 0.289333 0.289333 Sb\n0.000000 0.710667 0.710667 Sb\n0.710667 0.710667 1.000000 Sb\n0.289333 0.289333 0.000000 Sb\n0.275687 0.801453 0.801453 O\n0.525766 0.525766 0.724313 O\n0.525766 0.724313 0.525766 O\n0.198547 1.000000 0.474234 O\n0.198547 0.474234 1.000000 O\n0.000000 0.198547 0.474234 O\n0.000000 0.474234 0.198547 O\n0.474234 0.198547 1.000000 O\n0.801453 0.801453 0.275687 O\n0.801453 0.275687 0.801453 O\n0.474234 1.000000 0.198547 O\n0.724313 0.525766 0.525766 O\n0.797156 0.295365 0.295365 O\n0.498207 0.498207 0.202844 O\n0.498207 0.202844 0.498207 O\n0.704635 0.000000 0.501793 O\n0.202844 0.498207 0.498207 O\n0.501793 1.000000 0.704635 O\n0.295365 0.797156 0.295365 O\n0.295365 0.295365 0.797156 O\n0.501793 0.704635 1.000000 O\n1.000000 0.501793 0.704635 O\n0.000000 0.704635 0.501793 O\n0.704635 0.501793 1.000000 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Sm",
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb-Sm",
"density": 6.047312089214185,
"density_atomic": 0.05906243925547972,
"volume": 694.180608129829,
"volume_molar": 10.196227646390806,
"formula_full": "Sm6 Mg1 Sb10 O24",
"formula_reduced": "Sm6Mg(Sb5O12)2",
"formula_anonymous": "AB6C10D24",
"energy": -292.67533208,
"energy_per_atom": -7.138422733658536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.18733208,
"band_gap": 0.4074999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.740000Z",
"spacegroup": 217
}
]
}