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{
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{
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"band_gap": 0.1457999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.100000Z",
"spacegroup": 11
},
{
"id": "mp-1202710",
"created_at": "2022-09-04T14:41:50.742737Z",
"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",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Sc",
"O"
],
"chemical_system": "Ba-Gd-O-Sc",
"density": 6.370594836585991,
"density_atomic": 0.07042237159053952,
"volume": 681.6015836428928,
"volume_molar": 8.551459747784197,
"formula_full": "Ba4 Gd8 Sc8 O28",
"formula_reduced": "BaGd2Sc2O7",
"formula_anonymous": "AB2C2D7",
"energy": -490.84712274,
"energy_per_atom": -10.22598172375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.6111227399999,
"band_gap": 2.9688000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0024225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.550000Z",
"spacegroup": 136
}
]
}