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"created_at": "2022-09-04T14:39:25.231062Z",
"structure_string": "As8 C8 F24\n1.0\n10.713548 0.000000 0.000000\n0.000000 10.713548 0.000000\n0.000000 0.000000 6.487277\nAs C F\n8 8 24\ndirect\n0.500000 0.655478 0.065454 As\n0.500000 0.344522 0.065454 As\n0.844522 0.000000 0.565454 As\n0.155478 0.000000 0.565454 As\n0.655478 0.500000 0.934546 As\n0.000000 0.844522 0.434546 As\n0.000000 0.155478 0.434546 As\n0.344522 0.500000 0.934546 As\n0.500000 0.760996 0.801071 C\n0.500000 0.239004 0.801071 C\n0.739004 0.000000 0.301071 C\n0.260996 0.000000 0.301071 C\n0.760996 0.500000 0.198929 C\n0.000000 0.739004 0.698929 C\n0.000000 0.260996 0.698929 C\n0.239004 0.500000 0.198929 C\n0.336621 0.897168 0.298694 F\n0.397168 0.163379 0.798694 F\n0.602832 0.836621 0.798694 F\n0.663379 0.102832 0.298694 F\n0.163379 0.397168 0.201306 F\n0.836621 0.602832 0.201306 F\n0.897168 0.336621 0.701306 F\n0.102832 0.663379 0.701306 F\n0.303973 0.500000 0.380060 F\n0.000000 0.196027 0.880060 F\n0.000000 0.803973 0.880060 F\n0.696027 0.500000 0.380060 F\n0.196027 0.000000 0.119940 F\n0.803973 0.000000 0.119940 F\n0.500000 0.303973 0.619940 F\n0.500000 0.696027 0.619940 F\n0.163379 0.602832 0.201306 F\n0.102832 0.336621 0.701306 F\n0.897168 0.663379 0.701306 F\n0.836621 0.397168 0.201306 F\n0.336621 0.102832 0.298694 F\n0.663379 0.897168 0.298694 F\n0.602832 0.163379 0.798694 F\n0.397168 0.836621 0.798694 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"As",
"C",
"F"
],
"chemical_system": "As-C-F",
"density": 2.56775635979426,
"density_atomic": 0.05371936985634487,
"volume": 744.6103725149252,
"volume_molar": 11.210371186602286,
"formula_full": "As8 C8 F24",
"formula_reduced": "AsCF3",
"formula_anonymous": "ABC3",
"energy": -216.54198955,
"energy_per_atom": -5.4135497387500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.45398955,
"band_gap": 3.3193,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.982000Z",
"spacegroup": 137
}
]
}