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{
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{
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{
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{
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"structure_string": "K4 Mn4 O8\n1.0\n-3.207382 3.207382 5.362380\n3.207382 -3.207382 5.362380\n3.207382 3.207382 -5.362380\nK Mn O\n4 4 8\ndirect\n0.375000 0.125000 0.250000 K\n0.875000 0.125000 0.750000 K\n0.875000 0.625000 0.750000 K\n0.875000 0.125000 0.250000 K\n0.375000 0.625000 0.750000 Mn\n0.375000 0.125000 0.750000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.625000 0.250000 Mn\n0.188196 0.379654 0.808542 O\n0.620346 0.428888 0.808542 O\n0.620346 0.811804 0.191458 O\n0.571112 0.379654 0.191458 O\n0.129654 0.821112 0.691458 O\n0.561804 0.870346 0.691458 O\n0.178888 0.870346 0.308542 O\n0.129654 0.438196 0.308542 O\n",
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{
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"volume": 242.22030461913866,
"volume_molar": 6.0778532056105465,
"formula_full": "Li6 Al4 Fe2 O12",
"formula_reduced": "Li3Al2FeO6",
"formula_anonymous": "AB2C3D6",
"energy": -166.7706185,
"energy_per_atom": -6.9487757708333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.0146185,
"band_gap": 2.4021,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9996713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.712000Z",
"spacegroup": 2
},
{
"id": "mp-22960",
"created_at": "2022-09-04T14:39:08.858068Z",
"structure_string": "Yb2 Cu2 Bi2\n1.0\n2.297943 -3.980154 0.000000\n2.297943 3.980154 0.000000\n0.000000 0.000000 8.010399\nYb Cu Bi\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Bi"
],
"chemical_system": "Bi-Cu-Yb",
"density": 10.098764714355523,
"density_atomic": 0.04094755526874576,
"volume": 146.52889435330098,
"volume_molar": 14.706960453379127,
"formula_full": "Yb2 Cu2 Bi2",
"formula_reduced": "YbCuBi",
"formula_anonymous": "ABC",
"energy": -22.02887723,
"energy_per_atom": -3.671479538333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.02887723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.903000Z",
"spacegroup": 194
}
]
}