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"density_atomic": 0.09818203425237192,
"volume": 651.8504173125121,
"volume_molar": 6.1336483867510765,
"formula_full": "Rb1 Y1 Mg30 O32",
"formula_reduced": "RbYMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -402.9488051,
"energy_per_atom": -6.2960750796875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.9648051,
"band_gap": 3.7403,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.065000Z",
"spacegroup": 123
},
{
"id": "mp-1037659",
"created_at": "2022-09-04T14:40:00.409491Z",
"structure_string": "Rb1 Y1 Mg30 O32\n1.0\n8.642183 0.000000 0.000000\n0.000000 8.642183 0.000000\n0.000000 0.000000 8.762910\nRb Y Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.258567 0.254962 Mg\n0.000000 0.258567 0.745038 Mg\n0.000000 0.741433 0.254962 Mg\n0.000000 0.741433 0.745038 Mg\n0.500000 0.250659 0.251479 Mg\n0.500000 0.250659 0.748521 Mg\n0.500000 0.749341 0.251479 Mg\n0.500000 0.749341 0.748521 Mg\n0.258567 0.000000 0.254962 Mg\n0.258567 0.000000 0.745038 Mg\n0.250659 0.500000 0.251479 Mg\n0.250659 0.500000 0.748521 Mg\n0.741433 0.000000 0.254962 Mg\n0.741433 0.000000 0.745038 Mg\n0.749341 0.500000 0.251479 Mg\n0.749341 0.500000 0.748521 Mg\n0.256023 0.256023 0.000000 Mg\n0.253295 0.253295 0.500000 Mg\n0.256023 0.743977 0.000000 Mg\n0.253295 0.746705 0.500000 Mg\n0.743977 0.256023 0.000000 Mg\n0.746705 0.253295 0.500000 Mg\n0.743977 0.743977 0.000000 Mg\n0.746705 0.746705 0.500000 Mg\n0.261484 0.000000 0.000000 O\n0.279777 0.000000 0.500000 O\n0.252424 0.500000 0.000000 O\n0.255600 0.500000 0.500000 O\n0.738516 0.000000 0.000000 O\n0.720223 0.000000 0.500000 O\n0.747576 0.500000 0.000000 O\n0.744400 0.500000 0.500000 O\n0.249331 0.249331 0.249597 O\n0.249331 0.249331 0.750403 O\n0.249331 0.750669 0.249597 O\n0.249331 0.750669 0.750403 O\n0.750669 0.249331 0.249597 O\n0.750669 0.249331 0.750403 O\n0.750669 0.750669 0.249597 O\n0.750669 0.750669 0.750403 O\n0.000000 0.000000 0.236021 O\n0.000000 0.000000 0.763979 O\n0.000000 0.500000 0.244915 O\n0.000000 0.500000 0.755085 O\n0.500000 0.000000 0.244915 O\n0.500000 0.000000 0.755085 O\n0.500000 0.500000 0.248151 O\n0.500000 0.500000 0.751849 O\n0.000000 0.261484 0.000000 O\n0.000000 0.279777 0.500000 O\n0.000000 0.738516 0.000000 O\n0.000000 0.720223 0.500000 O\n0.500000 0.252424 0.000000 O\n0.500000 0.255600 0.500000 O\n0.500000 0.747576 0.000000 O\n0.500000 0.744400 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Y",
"Mg",
"O"
],
"chemical_system": "Mg-O-Rb-Y",
"density": 3.5914106693841554,
"density_atomic": 0.09778780684653926,
"volume": 654.4783246896694,
"volume_molar": 6.158375930703395,
"formula_full": "Rb1 Y1 Mg30 O32",
"formula_reduced": "RbYMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -402.33190905,
"energy_per_atom": -6.28643607890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.34790905,
"band_gap": 2.7907,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.918000Z",
"spacegroup": 123
}
]
}