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{
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{
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{
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"structure_string": "K1 Mg6 Ti1 O8\n1.0\n8.631450 -0.000000 -0.000000\n-0.000000 4.493384 0.000000\n0.000000 0.000000 4.493384\nK Mg Ti O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 K\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257350 -0.000000 0.500000 Mg\n0.742650 0.000000 0.500000 Mg\n0.257350 0.500000 -0.000000 Mg\n0.742650 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.220392 0.000000 0.000000 O\n0.779608 -0.000000 -0.000000 O\n0.246762 0.500000 0.500000 O\n0.753238 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
"id": "mp-1101294",
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -44.18052098,
"band_gap": 5.0722000000000005,
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"is_magnetic": false,
"total_magnetization": 4.58e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.885000Z",
"spacegroup": 9
},
{
"id": "mp-23581",
"created_at": "2022-09-04T14:45:57.785423Z",
"structure_string": "Cr6 B14 Br2 O26\n1.0\n0.000000 6.147268 6.147268\n6.147268 0.000000 6.147268\n6.147268 6.147268 0.000000\nCr B Br O\n6 14 2 26\ndirect\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.920084 0.920084 0.920084 B\n0.420084 0.739747 0.420084 B\n0.920084 0.920084 0.239747 B\n0.239747 0.920084 0.920084 B\n0.420084 0.420084 0.420084 B\n0.739747 0.420084 0.420084 B\n0.420084 0.420084 0.739747 B\n0.920084 0.239747 0.920084 B\n0.250000 0.250000 0.750000 B\n0.250000 0.750000 0.750000 B\n0.750000 0.250000 0.250000 B\n0.250000 0.750000 0.250000 B\n0.750000 0.250000 0.750000 B\n0.750000 0.750000 0.250000 B\n0.750000 0.750000 0.750000 Br\n0.250000 0.250000 0.250000 Br\n0.295555 0.744955 0.895318 O\n0.895318 0.064173 0.295555 O\n0.795555 0.244955 0.564173 O\n0.244955 0.395318 0.564173 O\n0.244955 0.564173 0.795555 O\n0.244955 0.795555 0.395318 O\n0.395318 0.795555 0.564173 O\n0.564173 0.795555 0.244955 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.744955 0.295555 0.064173 O\n0.395318 0.244955 0.795555 O\n0.795555 0.564173 0.395318 O\n0.395318 0.564173 0.244955 O\n0.564173 0.395318 0.795555 O\n0.564173 0.244955 0.395318 O\n0.795555 0.395318 0.244955 O\n0.064173 0.295555 0.895318 O\n0.895318 0.295555 0.744955 O\n0.295555 0.895318 0.064173 O\n0.895318 0.744955 0.064173 O\n0.295555 0.064173 0.744955 O\n0.064173 0.744955 0.295555 O\n0.744955 0.895318 0.295555 O\n0.744955 0.064173 0.895318 O\n0.064173 0.895318 0.744955 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"B",
"Br",
"O"
],
"chemical_system": "B-Br-Cr-O",
"density": 3.713980485941569,
"density_atomic": 0.10331533775599266,
"volume": 464.59703895432335,
"volume_molar": 5.82889326096279,
"formula_full": "Cr6 B14 Br2 O26",
"formula_reduced": "Cr3B7BrO13",
"formula_anonymous": "AB3C7D13",
"energy": -408.99536303,
"energy_per_atom": -8.520736729791667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -378.07136303,
"band_gap": 2.4249,
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"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.858000Z",
"spacegroup": 219
},
{
"id": "mp-20172",
"created_at": "2022-09-04T14:45:42.594747Z",
"structure_string": "Er4 Mn4 Ge4\n1.0\n4.069017 0.000000 0.000000\n0.000000 7.001652 0.000000\n0.000000 0.000000 7.915131\nEr Mn Ge\n4 4 4\ndirect\n0.250000 0.525748 0.180133 Er\n0.750000 0.474252 0.819867 Er\n0.250000 0.025748 0.319867 Er\n0.750000 0.974252 0.680133 Er\n0.750000 0.367558 0.446399 Mn\n0.250000 0.132442 0.946399 Mn\n0.750000 0.867558 0.053601 Mn\n0.250000 0.632442 0.553601 Mn\n0.250000 0.274203 0.621485 Ge\n0.750000 0.225797 0.121485 Ge\n0.250000 0.774203 0.878515 Ge\n0.750000 0.725797 0.378515 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
"Ge"
],
"chemical_system": "Er-Ge-Mn",
"density": 8.684463732384506,
"density_atomic": 0.05321488319719922,
"volume": 225.50082381147794,
"volume_molar": 11.316647520739,
"formula_full": "Er4 Mn4 Ge4",
"formula_reduced": "ErMnGe",
"formula_anonymous": "ABC",
"energy": -79.41342,
"energy_per_atom": -6.6177850000000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.41342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.607707,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.673000Z",
"spacegroup": 62
}
]
}