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"structure_string": "Bi20 O16 F28\n1.0\n2.888987 -14.403973 0.000000\n2.888987 14.403973 0.000000\n0.000000 0.000000 11.697913\nBi O F\n20 16 28\ndirect\n0.800114 0.701834 0.606814 Bi\n0.208152 0.307537 0.604547 Bi\n0.026628 0.527047 0.613665 Bi\n0.329086 0.030925 0.602592 Bi\n0.565846 0.861157 0.607125 Bi\n0.861157 0.565846 0.392875 Bi\n0.030925 0.329086 0.397408 Bi\n0.527047 0.026628 0.386335 Bi\n0.701834 0.800114 0.393186 Bi\n0.307537 0.208152 0.395453 Bi\n0.201834 0.300114 0.106814 Bi\n0.807537 0.708152 0.104547 Bi\n0.027047 0.526628 0.113665 Bi\n0.361157 0.065846 0.107125 Bi\n0.530925 0.829086 0.102592 Bi\n0.829086 0.530925 0.897408 Bi\n0.065846 0.361157 0.892875 Bi\n0.526628 0.027047 0.886335 Bi\n0.708152 0.807537 0.895453 Bi\n0.300114 0.201834 0.893186 Bi\n0.867282 0.068244 0.510186 O\n0.574834 0.369993 0.505574 O\n0.786691 0.190943 0.512163 O\n0.503612 0.503612 0.500000 O\n0.000974 0.000974 0.500000 O\n0.190943 0.786691 0.487837 O\n0.369993 0.574834 0.494426 O\n0.068244 0.867282 0.489814 O\n0.568244 0.367282 0.010186 O\n0.869993 0.074834 0.005574 O\n0.690943 0.286691 0.012163 O\n0.500974 0.500974 0.000000 O\n0.003612 0.003612 0.000000 O\n0.286691 0.690943 0.987837 O\n0.367282 0.568244 0.989814 O\n0.074834 0.869993 0.994426 O\n0.914946 0.914658 0.751937 F\n0.414946 0.414658 0.748063 F\n0.510305 0.683694 0.721503 F\n0.163082 0.991485 0.715323 F\n0.171277 0.515342 0.690221 F\n0.997616 0.654911 0.693684 F\n0.396146 0.895150 0.689406 F\n0.691622 0.289930 0.518271 F\n0.289930 0.691622 0.481729 F\n0.895150 0.396146 0.310594 F\n0.654911 0.997616 0.306316 F\n0.515342 0.171277 0.309779 F\n0.991485 0.163082 0.284677 F\n0.683694 0.510305 0.278497 F\n0.914658 0.914946 0.248063 F\n0.414658 0.414946 0.251937 F\n0.183694 0.010305 0.221503 F\n0.491485 0.663082 0.215323 F\n0.154911 0.497616 0.193684 F\n0.015342 0.671277 0.190221 F\n0.395150 0.896146 0.189406 F\n0.789930 0.191622 0.018271 F\n0.191622 0.789930 0.981729 F\n0.896146 0.395150 0.810594 F\n0.671277 0.015342 0.809779 F\n0.497616 0.154911 0.806316 F\n0.663082 0.491485 0.784677 F\n0.010305 0.183694 0.778497 F\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.472769626966299,
"density_atomic": 0.06573757889092195,
"volume": 973.5679512352424,
"volume_molar": 9.160880065255384,
"formula_full": "Bi20 O16 F28",
"formula_reduced": "Bi5O4F7",
"formula_anonymous": "A4B5C7",
"energy": -360.27009266,
"energy_per_atom": -5.6292201978125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.34209266,
"band_gap": 3.0184,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.810000Z",
"spacegroup": 41
}
]
}