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{
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"created_at": "2022-09-04T14:41:35.151293Z",
"structure_string": "Mn12 Fe8 Si12 O48\n1.0\n-5.982887 5.982887 5.982887\n5.982887 -5.982887 5.982887\n5.982887 5.982887 -5.982887\nMn Fe Si O\n12 8 12 48\ndirect\n0.875000 0.625000 0.250000 Mn\n0.625000 0.875000 0.750000 Mn\n0.250000 0.875000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.625000 0.250000 0.875000 Mn\n0.125000 0.250000 0.375000 Mn\n0.125000 0.375000 0.750000 Mn\n0.375000 0.125000 0.250000 Mn\n0.750000 0.125000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.875000 0.750000 0.625000 Mn\n0.375000 0.750000 0.125000 Mn\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.125000 0.750000 0.875000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.879368 0.394762 0.087859 O\n0.791509 0.879368 0.984606 O\n0.394762 0.806903 0.515394 O\n0.693097 0.087859 0.708491 O\n0.806903 0.515394 0.394762 O\n0.984606 0.791509 0.879368 O\n0.087859 0.708491 0.693097 O\n0.984606 0.693097 0.105238 O\n0.791509 0.412141 0.806903 O\n0.412141 0.806903 0.791509 O\n0.708491 0.515394 0.620632 O\n0.087859 0.879368 0.394762 O\n0.394762 0.087859 0.879368 O\n0.105238 0.984606 0.693097 O\n0.515394 0.620632 0.708491 O\n0.806903 0.791509 0.412141 O\n0.105238 0.620632 0.412141 O\n0.620632 0.708491 0.515394 O\n0.879368 0.984606 0.791509 O\n0.693097 0.105238 0.984606 O\n0.587859 0.894762 0.379368 O\n0.708491 0.693097 0.087859 O\n0.620632 0.412141 0.105238 O\n0.412141 0.105238 0.620632 O\n0.120632 0.605238 0.912141 O\n0.208491 0.120632 0.015394 O\n0.605238 0.193097 0.484606 O\n0.306903 0.912141 0.291509 O\n0.193097 0.484606 0.605238 O\n0.015394 0.208491 0.120632 O\n0.912141 0.291509 0.306903 O\n0.015394 0.306903 0.894762 O\n0.208491 0.587859 0.193097 O\n0.587859 0.193097 0.208491 O\n0.291509 0.484606 0.379368 O\n0.912141 0.120632 0.605238 O\n0.605238 0.912141 0.120632 O\n0.894762 0.015394 0.306903 O\n0.484606 0.379368 0.291509 O\n0.193097 0.208491 0.587859 O\n0.894762 0.379368 0.587859 O\n0.379368 0.291509 0.484606 O\n0.120632 0.015394 0.208491 O\n0.306903 0.894762 0.015394 O\n0.484606 0.605238 0.193097 O\n0.291509 0.306903 0.912141 O\n0.379368 0.587859 0.894762 O\n0.515394 0.394762 0.806903 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mn-O-Si",
"density": 4.285960326682847,
"density_atomic": 0.09338940205040716,
"volume": 856.6282494968733,
"volume_molar": 6.4484198718282135,
"formula_full": "Mn12 Fe8 Si12 O48",
"formula_reduced": "Mn3Fe2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -680.13028458,
"energy_per_atom": -8.50162855725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.09028458,
"band_gap": 2.364,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0012987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.373000Z",
"spacegroup": 230
}
]
}