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{
"id": "mp-1518082",
"created_at": "2022-09-04T14:41:04.839998Z",
"structure_string": "K1 Pr1 Fe1 Bi1 O6\n1.0\n-0.000000 -4.090135 -4.090135\n4.090135 -0.000000 -4.090135\n4.090135 -4.090135 0.000000\nK Pr Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Fe\n0.000000 -0.000000 0.000000 Bi\n0.743766 0.256234 0.256234 O\n0.256234 0.743766 0.743766 O\n0.743766 0.256234 0.743766 O\n0.256234 0.743766 0.256234 O\n0.743766 0.743766 0.256234 O\n0.256234 0.256234 0.743766 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-K-O-Pr",
"density": 6.562436907361512,
"density_atomic": 0.07307302333951494,
"volume": 136.84940820824644,
"volume_molar": 8.241263991527594,
"formula_full": "K1 Pr1 Fe1 Bi1 O6",
"formula_reduced": "KPrFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.84716792,
"energy_per_atom": -6.784716792,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.46916792,
"band_gap": 0.3772000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.311000Z",
"spacegroup": 216
},
{
"id": "mp-1049223",
"created_at": "2022-09-04T14:48:23.004698Z",
"structure_string": "La2 Zn2 Cr2 Sb2 O12\n1.0\n5.698186 0.000000 0.000000\n0.000000 5.504953 0.000000\n0.000000 5.516028 7.985824\nLa Zn Cr Sb O\n2 2 2 2 12\ndirect\n0.197727 0.736807 0.250053 La\n0.802273 0.736807 0.750053 La\n0.738944 0.255612 0.249805 Zn\n0.261056 0.255612 0.749805 Zn\n0.259645 0.999163 0.499966 Cr\n0.740355 0.999163 0.999966 Cr\n0.265617 0.498913 0.000628 Sb\n0.734383 0.498913 0.500628 Sb\n0.691204 0.154354 0.750391 O\n0.454714 0.744025 0.055967 O\n0.453021 0.356524 0.441658 O\n0.934227 0.623253 0.065007 O\n0.938504 0.242120 0.438715 O\n0.218819 0.889234 0.747809 O\n0.308796 0.154354 0.250391 O\n0.545286 0.744025 0.555967 O\n0.546979 0.356524 0.941658 O\n0.065773 0.623253 0.565007 O\n0.061496 0.242120 0.938715 O\n0.781181 0.889234 0.247809 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Zn",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-La-O-Sb-Zn",
"density": 6.2850511907099404,
"density_atomic": 0.07983990736022134,
"volume": 250.5012926651341,
"volume_molar": 7.542770224956965,
"formula_full": "La2 Zn2 Cr2 Sb2 O12",
"formula_reduced": "LaZnCrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.82784356,
"energy_per_atom": -7.291392178,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.58584356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7559708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.025000Z",
"spacegroup": 7
}
]
}