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{
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{
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{
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{
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{
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"structure_string": "Ba4 Gd8 Sc8 O28\n1.0\n5.828426 0.000000 0.000000\n0.000000 5.828426 0.000000\n0.000000 0.000000 20.064485\nBa Gd Sc O\n4 8 8 28\ndirect\n0.236113 0.763887 0.500000 Ba\n0.763887 0.236113 0.500000 Ba\n0.263887 0.263887 0.000000 Ba\n0.736113 0.736113 0.000000 Ba\n0.216514 0.783486 0.314400 Gd\n0.783486 0.216514 0.314400 Gd\n0.283486 0.283486 0.814400 Gd\n0.716514 0.716514 0.814400 Gd\n0.783486 0.216514 0.685600 Gd\n0.216514 0.783486 0.685600 Gd\n0.716514 0.716514 0.185600 Gd\n0.283486 0.283486 0.185600 Gd\n0.238477 0.761523 0.104220 Sc\n0.761523 0.238477 0.104220 Sc\n0.261523 0.261523 0.604220 Sc\n0.738477 0.738477 0.604220 Sc\n0.761523 0.238477 0.895780 Sc\n0.238477 0.761523 0.895780 Sc\n0.738477 0.738477 0.395780 Sc\n0.261523 0.261523 0.395780 Sc\n0.286894 0.286894 0.500000 O\n0.713106 0.713106 0.500000 O\n0.213106 0.786894 0.000000 O\n0.786894 0.213106 0.000000 O\n0.320993 0.679007 0.212872 O\n0.679007 0.320993 0.212872 O\n0.179007 0.179007 0.712872 O\n0.820993 0.820993 0.712872 O\n0.679007 0.320993 0.787128 O\n0.320993 0.679007 0.787128 O\n0.820993 0.820993 0.287128 O\n0.179007 0.179007 0.287128 O\n0.000000 0.500000 0.383096 O\n0.500000 0.000000 0.883096 O\n0.000000 0.500000 0.616904 O\n0.500000 0.000000 0.116904 O\n0.500000 0.000000 0.383096 O\n0.000000 0.500000 0.883096 O\n0.500000 0.000000 0.616904 O\n0.000000 0.500000 0.116904 O\n0.500000 0.500000 0.365602 O\n0.000000 0.000000 0.865602 O\n0.500000 0.500000 0.634398 O\n0.000000 0.000000 0.134398 O\n0.500000 0.500000 0.095656 O\n0.000000 0.000000 0.595656 O\n0.500000 0.500000 0.904344 O\n0.000000 0.000000 0.404344 O\n",
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"id": "mp-1224833",
"created_at": "2022-09-04T14:46:56.444893Z",
"structure_string": "Gd4 Mn2 Co2 O12\n1.0\n5.681333 0.000000 0.000000\n0.000000 5.325645 0.000000\n0.000000 5.284244 7.511733\nGd Mn Co O\n4 2 2 12\ndirect\n0.428639 0.768306 0.749878 Gd\n0.928639 0.231694 0.750122 Gd\n0.571361 0.231694 0.250122 Gd\n0.071361 0.768306 0.249878 Gd\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.031346 0.645886 0.752821 O\n0.531346 0.354114 0.747179 O\n0.968654 0.354114 0.247179 O\n0.468654 0.645886 0.252821 O\n0.182612 0.841996 0.950552 O\n0.682612 0.158004 0.549448 O\n0.790987 0.738350 0.446723 O\n0.290987 0.261650 0.053277 O\n0.817388 0.158004 0.049448 O\n0.317388 0.841996 0.450552 O\n0.209013 0.261650 0.553277 O\n0.709013 0.738350 0.946723 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Gd",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Gd-Mn-O",
"density": 7.662180417349195,
"density_atomic": 0.08799690426689631,
"volume": 227.28072273246812,
"volume_molar": 6.843582521647274,
"formula_full": "Gd4 Mn2 Co2 O12",
"formula_reduced": "Gd2MnCoO6",
"formula_anonymous": "ABC2D6",
"energy": -204.48156409,
"energy_per_atom": -10.2240782045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.62556409,
"band_gap": 0.0114999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.548000Z",
"spacegroup": 14
},
{
"id": "mp-1216690",
"created_at": "2022-09-04T14:39:40.793224Z",
"structure_string": "Ti1 W1 C2\n1.0\n5.132537 -1.534425 0.000000\n5.132537 1.534425 0.000000\n4.673805 0.000000 2.617812\nTi W C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 W\n0.249372 0.249372 0.249372 C\n0.750628 0.750628 0.750628 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"W",
"C"
],
"chemical_system": "C-Ti-W",
"density": 10.298686888476032,
"density_atomic": 0.09700939294501812,
"volume": 41.23312061407368,
"volume_molar": 6.207791407800234,
"formula_full": "Ti1 W1 C2",
"formula_reduced": "TiWC2",
"formula_anonymous": "ABC2",
"energy": -40.89445113,
"energy_per_atom": -10.2236127825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.89445113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.361000Z",
"spacegroup": 166
}
]
}