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"structure_string": "Ba2 Y2 Mn4 O12\n1.0\n5.597423 0.000000 0.000000\n0.000000 5.551871 0.000000\n0.000000 0.128080 7.838907\nBa Y Mn O\n2 2 4 12\ndirect\n0.243723 0.750000 0.500000 Ba\n0.756277 0.250000 0.500000 Ba\n0.237714 0.750000 0.000000 Y\n0.762286 0.250000 0.000000 Y\n0.250267 0.249872 0.757839 Mn\n0.250267 0.250128 0.242161 Mn\n0.749733 0.749872 0.757839 Mn\n0.749733 0.750128 0.242161 Mn\n0.179300 0.250000 0.000000 O\n0.820700 0.750000 0.000000 O\n0.474935 0.527346 0.804126 O\n0.474935 0.972654 0.195874 O\n0.525065 0.027346 0.804126 O\n0.525065 0.472654 0.195874 O\n0.971701 0.472627 0.756108 O\n0.971701 0.027373 0.243892 O\n0.028299 0.972627 0.756108 O\n0.028299 0.527373 0.243892 O\n0.280969 0.250000 0.500000 O\n0.719031 0.750000 0.500000 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Y",
"density": 5.890955199131954,
"density_atomic": 0.08210072440272612,
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"volume_molar": 7.335064098167734,
"formula_full": "Ba2 Y2 Mn4 O12",
"formula_reduced": "BaYMn2O6",
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"energy_uncorrected": -151.37396354,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 14.0,
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"updated_at": "2021-11-28T01:36:30.676000Z",
"spacegroup": 13
},
{
"id": "mp-1214593",
"created_at": "2022-09-04T14:48:25.023543Z",
"structure_string": "Ba2 Y2 Mn4 O11\n1.0\n-0.000002 0.000004 3.850226\n8.185216 -0.000327 -0.000004\n-4.092918 7.760705 0.000010\nBa Y Mn O\n2 2 4 11\ndirect\n0.499990 0.500019 0.499973 Ba\n0.499990 0.999969 0.499977 Ba\n0.499991 0.225527 0.999982 Y\n0.499989 0.774462 0.999967 Y\n0.999938 0.386264 0.772476 Mn\n0.000117 0.613813 0.227790 Mn\n0.000034 0.124226 0.248474 Mn\n0.000050 0.875753 0.751589 Mn\n0.499997 0.412152 0.824273 O\n0.499977 0.587827 0.175655 O\n0.500019 0.112152 0.224265 O\n0.499978 0.887841 0.775697 O\n0.999995 0.248514 0.497043 O\n0.999987 0.751494 0.502949 O\n0.999987 0.365892 0.198586 O\n0.999991 0.634093 0.801353 O\n0.999987 0.832729 0.198578 O\n0.999992 0.167260 0.801359 O\n0.999989 0.000013 0.000015 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ba-Mn-O-Y",
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"density_atomic": 0.07768643799572346,
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"formula_full": "Ba2 Y2 Mn4 O11",
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"energy_uncorrected": -145.8089319,
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"updated_at": "2021-11-28T01:39:36.490000Z",
"spacegroup": 65
},
{
"id": "mp-1228262",
"created_at": "2022-09-04T14:41:27.440766Z",
"structure_string": "Ba2 Y2 Mn4 O11\n1.0\n3.855498 -0.002489 0.002023\n-0.005996 8.193285 -0.056319\n0.000556 4.045238 7.736214\nBa Y Mn O\n2 2 4 11\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.504710 0.718843 0.008751 Y\n0.495290 0.281157 0.991249 Y\n0.003867 0.881838 0.227439 Mn\n0.996133 0.118162 0.772561 Mn\n0.998825 0.629433 0.751328 Mn\n0.001175 0.370567 0.248672 Mn\n0.498940 0.618041 0.776244 O\n0.501060 0.381959 0.223756 O\n0.001470 0.656511 0.207867 O\n0.998530 0.343489 0.792133 O\n0.007997 0.133690 0.188489 O\n0.992003 0.866310 0.811511 O\n0.000561 0.754021 0.502264 O\n0.999439 0.245979 0.497736 O\n0.000000 0.500000 0.000000 O\n0.504004 0.897140 0.177691 O\n0.495996 0.102860 0.822309 O\n",
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"density_atomic": 0.0774691356196161,
"volume": 245.25896472231935,
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"formula_full": "Ba2 Y2 Mn4 O11",
"formula_reduced": "Ba2Y2Mn4O11",
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"energy_uncorrected": -145.79738226,
"band_gap": 0.1627,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.732000Z",
"spacegroup": 10
}
]
}