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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:45:29.795432Z",
"structure_string": "La6 Sb8 Au6\n1.0\n-5.124861 5.124861 5.124861\n5.124861 -5.124861 5.124861\n5.124861 5.124861 -5.124861\nLa Sb Au\n6 8 6\ndirect\n0.875000 0.250000 0.125000 La\n0.625000 0.750000 0.375000 La\n0.250000 0.125000 0.875000 La\n0.750000 0.375000 0.625000 La\n0.125000 0.875000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.671984 0.500000 0.000000 Sb\n0.500000 0.000000 0.671984 Sb\n0.000000 0.671984 0.500000 Sb\n0.828016 0.828016 0.828016 Sb\n0.500000 0.000000 0.171984 Sb\n0.171984 0.500000 0.000000 Sb\n0.000000 0.171984 0.500000 Sb\n0.328016 0.328016 0.328016 Sb\n0.375000 0.250000 0.625000 Au\n0.125000 0.750000 0.875000 Au\n0.250000 0.625000 0.375000 Au\n0.750000 0.875000 0.125000 Au\n0.625000 0.375000 0.250000 Au\n0.875000 0.125000 0.750000 Au\n",
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{
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"structure_string": "Lu2 Co2 Ge4\n1.0\n2.032776 -8.346419 0.000000\n2.032776 8.346419 0.000000\n0.000000 0.000000 4.119456\nLu Co Ge\n2 2 4\ndirect\n0.109802 0.890198 0.250000 Lu\n0.890198 0.109802 0.750000 Lu\n0.321641 0.678359 0.250000 Co\n0.678359 0.321641 0.750000 Co\n0.748623 0.251377 0.250000 Ge\n0.251377 0.748623 0.750000 Ge\n0.456023 0.543977 0.250000 Ge\n0.543977 0.456023 0.750000 Ge\n",
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{
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{
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{
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{
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"volume": 912.9118726701803,
"volume_molar": 21.144937687288547,
"formula_full": "Ba10 Cd4 Sb10 F2",
"formula_reduced": "Ba5Cd2Sb5F",
"formula_anonymous": "AB2C5D5",
"energy": -102.34598627,
"energy_per_atom": -3.936384087307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.50198627,
"band_gap": 0.0692999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.631000Z",
"spacegroup": 63
},
{
"id": "mp-551873",
"created_at": "2022-09-04T14:45:29.363016Z",
"structure_string": "Ca4 Bi2 O1\n1.0\n-2.382176 2.382176 8.347225\n2.382176 -2.382176 8.347225\n2.382176 2.382176 -8.347225\nCa Bi O\n4 2 1\ndirect\n0.335625 0.335625 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.664375 0.664375 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.140499 0.140499 0.000000 Bi\n0.859501 0.859501 0.000000 Bi\n0.500000 0.500000 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 5.208164712971694,
"density_atomic": 0.03694436776536671,
"volume": 189.47407746850413,
"volume_molar": 16.300565212663948,
"formula_full": "Ca4 Bi2 O1",
"formula_reduced": "Ca4Bi2O",
"formula_anonymous": "AB2C4",
"energy": -31.95721753,
"energy_per_atom": -4.56531679,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.27021753,
"band_gap": 0.8131000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.922000Z",
"spacegroup": 139
}
]
}