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{
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"structure_string": "La4 Nb8 Cl4 O24\n1.0\n7.408152 0.000000 0.000000\n0.000000 8.437921 0.000000\n0.000000 0.000000 9.957314\nLa Nb Cl O\n4 8 4 24\ndirect\n0.750000 0.310015 0.322356 La\n0.250000 0.689985 0.677644 La\n0.250000 0.810015 0.177644 La\n0.750000 0.189985 0.822356 La\n0.500000 0.000000 0.500000 Nb\n0.750000 0.732201 0.735653 Nb\n0.250000 0.232201 0.764347 Nb\n0.750000 0.767799 0.235653 Nb\n0.250000 0.267799 0.264347 Nb\n0.000000 0.500000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.750000 0.073275 0.105235 Cl\n0.750000 0.426725 0.605235 Cl\n0.250000 0.926725 0.894765 Cl\n0.250000 0.573275 0.394765 Cl\n0.445105 0.200080 0.395894 O\n0.451744 0.114743 0.673815 O\n0.945105 0.700080 0.104106 O\n0.750000 0.420063 0.003234 O\n0.250000 0.084241 0.170825 O\n0.445105 0.299920 0.895894 O\n0.054895 0.200080 0.395894 O\n0.250000 0.579937 0.996766 O\n0.451744 0.385257 0.173815 O\n0.750000 0.079937 0.503234 O\n0.554895 0.700080 0.104106 O\n0.048256 0.385257 0.173815 O\n0.250000 0.920063 0.496766 O\n0.548256 0.614743 0.826185 O\n0.951744 0.614743 0.826185 O\n0.054895 0.299920 0.895894 O\n0.250000 0.415759 0.670825 O\n0.945105 0.799920 0.604106 O\n0.750000 0.584241 0.329175 O\n0.750000 0.915759 0.829175 O\n0.951744 0.885257 0.326185 O\n0.554895 0.799920 0.604106 O\n0.048256 0.114743 0.673815 O\n0.548256 0.885257 0.326185 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-La-Nb-O",
"density": 4.8679489004837855,
"density_atomic": 0.06426469475997539,
"volume": 622.4257370146626,
"volume_molar": 9.370838502372601,
"formula_full": "La4 Nb8 Cl4 O24",
"formula_reduced": "LaNb2ClO6",
"formula_anonymous": "ABC2D6",
"energy": -354.95257133,
"energy_per_atom": -8.87381428325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.00857133,
"band_gap": 2.5280000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.222000Z",
"spacegroup": 62
},
{
"id": "mp-1184747",
"created_at": "2022-09-04T14:40:35.550463Z",
"structure_string": "Hf6 Ni2\n1.0\n2.961998 -5.130332 0.000000\n2.961998 5.130332 0.000000\n0.000000 0.000000 4.994949\nHf Ni\n6 2\ndirect\n0.656325 0.828163 0.250000 Hf\n0.171837 0.343675 0.250000 Hf\n0.828163 0.171837 0.750000 Hf\n0.343675 0.171837 0.750000 Hf\n0.828163 0.656325 0.750000 Hf\n0.171837 0.828163 0.250000 Hf\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.750000 Ni\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hf",
"Ni"
],
"chemical_system": "Hf-Ni",
"density": 12.998513923823632,
"density_atomic": 0.05269855433514574,
"volume": 151.80682090674804,
"volume_molar": 11.427525547856844,
"formula_full": "Hf6 Ni2",
"formula_reduced": "Hf3Ni",
"formula_anonymous": "AB3",
"energy": -70.99134914,
"energy_per_atom": -8.8739186425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.99134914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.731000Z",
"spacegroup": 194
}
]
}