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{
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{
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"id": "mp-850942",
"created_at": "2022-09-04T14:44:14.177173Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.842625 0.000000 0.000000\n0.527735 5.798401 0.000000\n0.211424 0.308024 15.816692\nMn O F\n12 7 17\ndirect\n0.003017 0.823117 0.416814 Mn\n0.967903 0.166456 0.245171 Mn\n0.004151 0.846387 0.084297 Mn\n0.994914 0.848878 0.746696 Mn\n0.991815 0.182995 0.583204 Mn\n0.989984 0.170730 0.904718 Mn\n0.489804 0.648776 0.595462 Mn\n0.491485 0.672705 0.926897 Mn\n0.505322 0.647897 0.257026 Mn\n0.492850 0.336547 0.084246 Mn\n0.491107 0.349290 0.406963 Mn\n0.513238 0.348513 0.746957 Mn\n0.777695 0.112927 0.133774 O\n0.776151 0.111262 0.795906 O\n0.717685 0.392937 0.308900 O\n0.707315 0.395286 0.642665 O\n0.274960 0.609125 0.036616 O\n0.286515 0.609491 0.357338 O\n0.266367 0.609612 0.696578 O\n0.763333 0.890305 0.307231 F\n0.776890 0.890206 0.637819 F\n0.786632 0.886647 0.974379 F\n0.756954 0.121582 0.468422 F\n0.735009 0.618385 0.149997 F\n0.723220 0.620365 0.487981 F\n0.750429 0.618429 0.815860 F\n0.731400 0.381961 0.980479 F\n0.273102 0.372023 0.190540 F\n0.266984 0.383701 0.514382 F\n0.300778 0.379198 0.856571 F\n0.234967 0.874920 0.196249 F\n0.237922 0.881047 0.531699 F\n0.213656 0.109570 0.356188 F\n0.240950 0.104497 0.018682 F\n0.228114 0.881282 0.852879 F\n0.237383 0.102953 0.690413 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.091203325104186,
"density_atomic": 0.08105834957025762,
"volume": 444.1245126610537,
"volume_molar": 7.42938980614241,
"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -269.90075023,
"energy_per_atom": -7.497243061944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.22175023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.0009011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.790000Z",
"spacegroup": 1
}
]
}