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"structure_string": "Ba4 Li1 Bi3 O12\n1.0\n-4.318812 4.318812 4.318812\n4.318812 -4.318812 4.318812\n4.318812 4.318812 -4.318812\nBa Li Bi O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.261145 0.261145 O\n0.000000 0.738855 0.738855 O\n0.261145 0.000000 0.261145 O\n0.738855 0.000000 0.738855 O\n0.261145 0.261145 0.000000 O\n0.738855 0.738855 0.000000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Li-O",
"density": 7.086906498027414,
"density_atomic": 0.062069336951996165,
"volume": 322.2202939829663,
"volume_molar": 9.70227983047002,
"formula_full": "Ba4 Li1 Bi3 O12",
"formula_reduced": "Ba4Li(BiO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -124.55296833,
"energy_per_atom": -6.2276484165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.30896833,
"band_gap": 0.5661,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.605000Z",
"spacegroup": 229
},
{
"id": "mp-1218513",
"created_at": "2022-09-04T14:46:18.967220Z",
"structure_string": "Sr4 Fe3 Mo1 O12\n1.0\n-3.969645 3.969645 3.969645\n3.969645 -3.969645 3.969645\n3.969645 3.969645 -3.969645\nSr Fe Mo O\n4 3 1 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Mo\n0.242540 0.242540 0.000000 O\n0.757460 0.757460 0.000000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.000000 0.757460 0.757460 O\n0.000000 0.242540 0.242540 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.757460 0.000000 0.757460 O\n0.750000 0.500000 0.250000 O\n0.242540 0.000000 0.242540 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Sr",
"density": 5.34861095946046,
"density_atomic": 0.07993095354185635,
"volume": 250.215956569652,
"volume_molar": 7.534178554302455,
"formula_full": "Sr4 Fe3 Mo1 O12",
"formula_reduced": "Sr4Fe3MoO12",
"formula_anonymous": "AB3C4D12",
"energy": -150.85361318,
"energy_per_atom": -7.542680659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.63961318,
"band_gap": 0.0389000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0074246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.665000Z",
"spacegroup": 229
}
]
}