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{
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{
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"structure_string": "Cr4 Cu2 S8\n1.0\n0.000000 4.921568 4.921568\n4.921568 0.000000 4.921568\n4.921568 4.921568 0.000000\nCr Cu S\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.625000 0.125000 Cr\n0.500000 0.500000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.367122 0.367122 0.367122 S\n0.351367 0.882878 0.882878 S\n0.882878 0.882878 0.351367 S\n0.882878 0.351367 0.882878 S\n0.367122 0.367122 0.898633 S\n0.367122 0.898633 0.367122 S\n0.882878 0.882878 0.882878 S\n0.898633 0.367122 0.367122 S\n",
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{
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{
"id": "mp-1176776",
"created_at": "2022-09-04T14:44:58.759026Z",
"structure_string": "Li4 Co4 S8\n1.0\n0.000000 4.851769 4.851769\n4.851769 0.000000 4.851769\n4.851769 4.851769 0.000000\nLi Co S\n4 4 8\ndirect\n0.125000 0.125000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.625000 0.625000 0.125000 Co\n0.625000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.859945 0.420164 0.859945 S\n0.859945 0.859945 0.420164 S\n0.859945 0.859945 0.859945 S\n0.420164 0.859945 0.859945 S\n0.390055 0.390055 0.390055 S\n0.829836 0.390055 0.390055 S\n0.390055 0.829836 0.390055 S\n0.390055 0.390055 0.829836 S\n",
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -47.0110104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3980941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.046000Z",
"spacegroup": 227
},
{
"id": "mp-1409503",
"created_at": "2022-09-04T14:45:01.612752Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n0.000000 4.301153 4.301153\n4.301153 0.000000 4.301153\n4.301153 4.301153 0.000000\nMg Mn O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.625000 Mn\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.885517 0.343450 0.885517 O\n0.364483 0.364483 0.906550 O\n0.364483 0.364483 0.364483 O\n0.906550 0.364483 0.364483 O\n0.885517 0.885517 0.885517 O\n0.343450 0.885517 0.885517 O\n0.364483 0.906550 0.364483 O\n0.885517 0.885517 0.343450 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.135722363543122,
"density_atomic": 0.08797177717897149,
"volume": 159.14194812181785,
"volume_molar": 6.845537231501463,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -108.81440909,
"energy_per_atom": -7.772457792142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.64640909,
"band_gap": 0.0829999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.674000Z",
"spacegroup": 227
}
]
}