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"id": "mp-1210498",
"created_at": "2022-09-04T14:46:42.737701Z",
"structure_string": "Nd12 Ho8 Ga12 O48\n1.0\n-6.538073 6.538073 6.538073\n6.538073 -6.538073 6.538073\n6.538073 6.538073 -6.538073\nNd Ho Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Nd\n0.750000 0.625000 0.875000 Nd\n0.750000 0.125000 0.375000 Nd\n0.125000 0.250000 0.375000 Nd\n0.375000 0.750000 0.125000 Nd\n0.250000 0.875000 0.625000 Nd\n0.875000 0.750000 0.625000 Nd\n0.625000 0.250000 0.875000 Nd\n0.375000 0.125000 0.250000 Nd\n0.625000 0.875000 0.750000 Nd\n0.125000 0.375000 0.750000 Nd\n0.875000 0.625000 0.250000 Nd\n0.000000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.471748 0.371822 0.283251 O\n0.528252 0.628178 0.716749 O\n0.588571 0.188496 0.216749 O\n0.911429 0.128178 0.599925 O\n0.283251 0.471748 0.371822 O\n0.311504 0.911429 0.283251 O\n0.411429 0.811504 0.783251 O\n0.088571 0.871822 0.400075 O\n0.716749 0.528252 0.628178 O\n0.688496 0.088571 0.716749 O\n0.028252 0.311504 0.900075 O\n0.216749 0.588571 0.188496 O\n0.128178 0.028252 0.216749 O\n0.971748 0.688496 0.099925 O\n0.783251 0.411429 0.811504 O\n0.871822 0.971748 0.783251 O\n0.599925 0.911429 0.128178 O\n0.188496 0.471748 0.599925 O\n0.400075 0.088571 0.871822 O\n0.811504 0.528252 0.400075 O\n0.900075 0.028252 0.311504 O\n0.371822 0.588571 0.900075 O\n0.099925 0.971748 0.688496 O\n0.628178 0.411429 0.099925 O\n0.371822 0.283251 0.471748 O\n0.588571 0.900075 0.371822 O\n0.628178 0.716749 0.528252 O\n0.411429 0.099925 0.628178 O\n0.128178 0.599925 0.911429 O\n0.028252 0.216749 0.128178 O\n0.871822 0.400075 0.088571 O\n0.971748 0.783251 0.871822 O\n0.311504 0.900075 0.028252 O\n0.911429 0.283251 0.311504 O\n0.688496 0.099925 0.971748 O\n0.088571 0.716749 0.688496 O\n0.188496 0.216749 0.588571 O\n0.471748 0.599925 0.188496 O\n0.811504 0.783251 0.411429 O\n0.528252 0.400075 0.811504 O\n0.283251 0.311504 0.911429 O\n0.716749 0.688496 0.088571 O\n0.216749 0.128178 0.028252 O\n0.783251 0.871822 0.971748 O\n0.900075 0.371822 0.588571 O\n0.099925 0.628178 0.411429 O\n0.599925 0.188496 0.471748 O\n0.400075 0.811504 0.528252 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Nd",
"Ho",
"Ga",
"O"
],
"chemical_system": "Ga-Ho-Nd-O",
"density": 6.914470264535997,
"density_atomic": 0.07156170835040619,
"volume": 1117.9162969150375,
"volume_molar": 8.415311622400386,
"formula_full": "Nd12 Ho8 Ga12 O48",
"formula_reduced": "Nd3Ho2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -634.92126864,
"energy_per_atom": -7.936515858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.94526864,
"band_gap": 3.5775,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.685000Z",
"spacegroup": 230
}
]
}