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"structure_string": "C24 F40\n1.0\n7.312221 0.000000 0.000000\n0.000000 9.769898 0.000000\n0.000000 4.933809 11.058046\nC F\n24 40\ndirect\n0.181883 0.760900 0.770227 C\n0.318117 0.760900 0.270227 C\n0.818117 0.239100 0.229773 C\n0.681883 0.239100 0.729773 C\n0.011219 0.728900 0.708035 C\n0.488781 0.728900 0.208035 C\n0.988781 0.271100 0.291965 C\n0.511219 0.271100 0.791965 C\n0.857860 0.647567 0.801545 C\n0.642140 0.647567 0.301545 C\n0.142140 0.352433 0.198455 C\n0.357860 0.352433 0.698455 C\n0.832607 0.713009 0.893526 C\n0.667393 0.713009 0.393526 C\n0.167393 0.286991 0.106474 C\n0.332607 0.286991 0.606474 C\n0.131649 0.853024 0.845472 C\n0.368351 0.853024 0.345472 C\n0.868351 0.146976 0.154528 C\n0.631649 0.146976 0.654528 C\n0.954744 0.802513 0.913926 C\n0.545256 0.802513 0.413926 C\n0.045256 0.197487 0.086074 C\n0.454744 0.197487 0.586074 C\n0.676153 0.674326 0.955704 F\n0.823847 0.674326 0.455704 F\n0.323847 0.325674 0.044296 F\n0.176153 0.325674 0.544296 F\n0.901170 0.496902 0.859164 F\n0.598830 0.496902 0.359164 F\n0.098830 0.503098 0.140836 F\n0.401170 0.503098 0.640836 F\n0.697547 0.656622 0.740689 F\n0.802453 0.656622 0.240689 F\n0.302453 0.343378 0.259311 F\n0.197547 0.343378 0.759311 F\n0.058662 0.643946 0.647507 F\n0.441338 0.643946 0.147507 F\n0.941338 0.356054 0.352493 F\n0.558662 0.356054 0.852493 F\n0.944807 0.863127 0.626148 F\n0.555193 0.863127 0.126148 F\n0.055193 0.136873 0.373852 F\n0.444807 0.136873 0.873852 F\n0.924312 0.857012 0.997163 F\n0.575688 0.857012 0.497163 F\n0.075688 0.142988 0.002837 F\n0.424312 0.142988 0.502837 F\n0.119876 0.003060 0.768005 F\n0.380124 0.003060 0.268005 F\n0.880124 0.996940 0.231995 F\n0.619876 0.996940 0.731995 F\n0.271790 0.841161 0.923903 F\n0.228210 0.841161 0.423903 F\n0.728210 0.158839 0.076097 F\n0.771790 0.158839 0.576097 F\n0.256373 0.626900 0.846659 F\n0.243627 0.626900 0.346659 F\n0.743627 0.373100 0.153341 F\n0.756373 0.373100 0.653341 F\n0.309317 0.836578 0.685294 F\n0.190683 0.836578 0.185294 F\n0.690683 0.163422 0.314706 F\n0.809317 0.163422 0.814706 F\n",
"nsites": 64,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.203294712016836,
"density_atomic": 0.08101440437798109,
"volume": 789.9829726748515,
"volume_molar": 7.433419780392484,
"formula_full": "C24 F40",
"formula_reduced": "C3F5",
"formula_anonymous": "A3B5",
"energy": -392.17160362,
"energy_per_atom": -6.1276813065625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.69160362,
"band_gap": 4.573,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.229000Z",
"spacegroup": 14
}
]
}