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{
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{
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{
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{
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"id": "mp-1221677",
"created_at": "2022-09-04T14:48:04.842316Z",
"structure_string": "Mn1 H6 N2 Cl2\n1.0\n4.153623 4.136703 0.000000\n-4.153623 4.136703 0.000000\n0.000000 0.124140 3.827098\nMn H N Cl\n1 6 2 2\ndirect\n0.000836 0.999164 0.000000 Mn\n0.600532 0.796960 0.202071 H\n0.203040 0.399468 0.797929 H\n0.645282 0.714227 0.802899 H\n0.414778 0.224727 0.873964 H\n0.285773 0.354718 0.197101 H\n0.775273 0.585222 0.126036 H\n0.257300 0.273938 0.967415 N\n0.726062 0.742700 0.032585 N\n0.216989 0.783011 0.500000 Cl\n0.784135 0.215865 0.500000 Cl\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Mn",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-Mn-N",
"density": 2.0189723728177196,
"density_atomic": 0.08363955033854838,
"volume": 131.5167280966388,
"volume_molar": 7.200111353569143,
"formula_full": "Mn1 H6 N2 Cl2",
"formula_reduced": "MnH6(NCl)2",
"formula_anonymous": "AB2C2D6",
"energy": -58.54445777,
"energy_per_atom": -5.322223433636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.594457770000005,
"band_gap": 1.5529,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.999574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.633000Z",
"spacegroup": 5
},
{
"id": "mp-1214038",
"created_at": "2022-09-04T14:48:05.049394Z",
"structure_string": "Ca3 Nb1 Ga3 Si2 O14\n1.0\n0.000000 0.000000 -5.037605\n-4.102198 -7.105214 0.000000\n-4.102198 7.105214 0.000000\nCa Nb Ga Si O\n3 1 3 2 14\ndirect\n0.000000 0.426064 0.426064 Ca\n0.000000 0.000000 0.573936 Ca\n0.000000 0.573936 0.000000 Ca\n0.000000 0.000000 0.000000 Nb\n0.500000 0.746283 0.746283 Ga\n0.500000 0.000000 0.253717 Ga\n0.500000 0.253717 0.000000 Ga\n0.456572 0.666667 0.333333 Si\n0.543428 0.333333 0.666667 Si\n0.776511 0.666667 0.333333 O\n0.223489 0.333333 0.666667 O\n0.763091 0.857112 0.083022 O\n0.763091 0.225911 0.142888 O\n0.236909 0.774089 0.916978 O\n0.763091 0.916978 0.774089 O\n0.236909 0.083022 0.857112 O\n0.236909 0.142888 0.225911 O\n0.684730 0.522416 0.677943 O\n0.684730 0.155527 0.477584 O\n0.315270 0.844473 0.322057 O\n0.684730 0.322057 0.844473 O\n0.315270 0.677943 0.522416 O\n0.315270 0.477584 0.155527 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ca",
"Nb",
"Ga",
"Si",
"O"
],
"chemical_system": "Ca-Ga-Nb-O-Si",
"density": 3.972191840461837,
"density_atomic": 0.07832131085666635,
"volume": 293.66209207212654,
"volume_molar": 7.689019366671418,
"formula_full": "Ca3 Nb1 Ga3 Si2 O14",
"formula_reduced": "Ca3NbGa3(SiO7)2",
"formula_anonymous": "AB2C3D3E14",
"energy": -174.95866095,
"energy_per_atom": -7.606898302173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.34066095,
"band_gap": 3.4364000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.761000Z",
"spacegroup": 150
}
]
}