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{
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{
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{
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{
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{
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{
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{
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"id": "mp-1517613",
"created_at": "2022-09-04T14:39:32.726075Z",
"structure_string": "K1 Ce1 Mn1 W1 O6\n1.0\n-0.000000 -4.062881 -4.062881\n4.062881 0.000000 -4.062881\n4.062881 -4.062881 -0.000000\nK Ce Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ce\n-0.000000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.738776 0.261224 0.261224 O\n0.261224 0.738776 0.738776 O\n0.738776 0.261224 0.738776 O\n0.261224 0.738776 0.261224 O\n0.738776 0.738776 0.261224 O\n0.261224 0.261224 0.738776 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ce",
"Mn",
"W",
"O"
],
"chemical_system": "Ce-K-Mn-O-W",
"density": 6.363124260831615,
"density_atomic": 0.07455344179830511,
"volume": 134.1319697493475,
"volume_molar": 8.077616022466325,
"formula_full": "K1 Ce1 Mn1 W1 O6",
"formula_reduced": "KCeMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -83.79528497999999,
"energy_per_atom": -8.379528497999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.56728498,
"band_gap": 0.1443000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.451000Z",
"spacegroup": 216
},
{
"id": "mp-632326",
"created_at": "2022-09-04T14:39:26.344475Z",
"structure_string": "H2 Cl2\n1.0\n2.656991 -3.486846 0.000000\n2.656991 3.486846 0.000000\n0.000000 0.000000 5.368192\nH Cl\n2 2\ndirect\n0.065838 0.065838 0.679205 H\n0.934162 0.934162 0.179205 H\n0.220752 0.220752 0.490795 Cl\n0.779248 0.779248 0.990795 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"H",
"Cl"
],
"chemical_system": "Cl-H",
"density": 1.2173797345643775,
"density_atomic": 0.0402141695877925,
"volume": 99.4674275510652,
"volume_molar": 14.975171243690419,
"formula_full": "H2 Cl2",
"formula_reduced": "HCl",
"formula_anonymous": "AB",
"energy": -13.74538605,
"energy_per_atom": -3.4363465125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.51738605,
"band_gap": 5.8162,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.452000Z",
"spacegroup": 36
}
]
}