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"id": "mp-1204595",
"created_at": "2022-09-04T14:48:29.709584Z",
"structure_string": "Gd16 Si8 S12 O28\n1.0\n-5.927401 5.927401 6.943834\n5.927401 -5.927401 6.943834\n5.927401 5.927401 -6.943834\nGd Si S O\n16 8 12 28\ndirect\n0.533998 0.298287 0.764289 Gd\n0.048287 0.783998 0.264289 Gd\n0.519709 0.783998 0.735711 Gd\n0.533998 0.769709 0.235711 Gd\n0.216002 0.951713 0.735711 Gd\n0.701713 0.466002 0.235711 Gd\n0.230291 0.466002 0.764289 Gd\n0.216002 0.480291 0.264289 Gd\n0.172245 0.172245 0.344491 Gd\n0.827755 0.172245 0.000000 Gd\n0.922245 0.422245 0.844491 Gd\n0.577755 0.422245 0.500000 Gd\n0.172245 0.827755 0.000000 Gd\n0.827755 0.827755 0.655509 Gd\n0.922245 0.077755 0.500000 Gd\n0.577755 0.077755 0.155509 Gd\n0.779960 0.903988 0.124028 Si\n0.653988 0.029960 0.624028 Si\n0.405932 0.029960 0.375972 Si\n0.779960 0.655932 0.875972 Si\n0.970040 0.346012 0.375972 Si\n0.096012 0.220040 0.875972 Si\n0.344068 0.220040 0.124028 Si\n0.970040 0.594068 0.624028 Si\n0.228187 0.625000 0.103187 S\n0.521813 0.625000 0.396813 S\n0.375000 0.478187 0.603187 S\n0.875000 0.478187 0.103187 S\n0.228187 0.125000 0.603187 S\n0.521813 0.125000 0.896813 S\n0.375000 0.771813 0.896813 S\n0.875000 0.771813 0.396813 S\n0.500000 0.500000 0.000000 S\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.956210 0.694472 0.981862 O\n0.712610 0.694472 0.738262 O\n0.444472 0.206210 0.481862 O\n0.724348 0.206210 0.761738 O\n0.956210 0.974348 0.261738 O\n0.712610 0.974348 0.018138 O\n0.444472 0.962610 0.238262 O\n0.724348 0.962610 0.518138 O\n0.793790 0.555528 0.518138 O\n0.037390 0.555528 0.761738 O\n0.305528 0.043790 0.018138 O\n0.025652 0.043790 0.738262 O\n0.793790 0.275652 0.238262 O\n0.037390 0.275652 0.481862 O\n0.305528 0.287390 0.261738 O\n0.025652 0.287390 0.981862 O\n0.702272 0.472494 0.770222 O\n0.222494 0.952272 0.270222 O\n0.682051 0.952272 0.729778 O\n0.702272 0.932051 0.229778 O\n0.047728 0.777506 0.729778 O\n0.527506 0.297728 0.229778 O\n0.067949 0.297728 0.770222 O\n0.047728 0.317949 0.270222 O\n0.272054 0.272054 0.000000 O\n0.022054 0.522054 0.500000 O\n0.477946 0.977946 0.500000 O\n0.727946 0.727946 0.000000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Gd",
"Si",
"S",
"O"
],
"chemical_system": "Gd-O-S-Si",
"density": 6.080629294564169,
"density_atomic": 0.06558311409133359,
"volume": 975.8609496778563,
"volume_molar": 9.1824562517927,
"formula_full": "Gd16 Si8 S12 O28",
"formula_reduced": "Gd4Si2S3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -664.8230356500001,
"energy_per_atom": -10.387859932031251,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -639.55103565,
"band_gap": 1.1865999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:46.939000Z",
"spacegroup": 141
}
]
}