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"structure_string": "V1 H17 C4 S4 O20 F12\n1.0\n-8.998880 0.000000 0.000000\n-0.345169 -9.013190 0.000000\n2.298228 3.278488 9.095860\nV H C S O F\n1 17 4 4 20 12\ndirect\n0.000000 0.000000 0.000000 V\n0.185999 0.245789 0.186428 H\n0.814001 0.754211 0.813572 H\n0.986830 0.684701 0.840744 H\n0.013170 0.315299 0.159256 H\n0.176807 0.112461 0.865275 H\n0.823193 0.887539 0.134725 H\n0.765973 0.063150 0.146947 H\n0.234027 0.936850 0.853053 H\n0.876876 0.175489 0.833781 H\n0.123124 0.824511 0.166219 H\n0.735854 0.060672 0.833655 H\n0.264146 0.939328 0.166345 H\n0.500000 0.500000 0.000000 H\n0.524660 0.715667 0.109002 H\n0.475340 0.284333 0.890998 H\n0.648541 0.347607 0.980757 H\n0.351459 0.652393 0.019243 H\n0.426732 0.785906 0.546041 C\n0.573268 0.214094 0.453959 C\n0.076485 0.297161 0.576566 C\n0.923515 0.702839 0.423434 C\n0.491825 0.156332 0.251579 S\n0.508175 0.843668 0.748421 S\n0.085816 0.363008 0.778837 S\n0.914184 0.636992 0.221163 S\n0.926304 0.781079 0.854994 O\n0.073696 0.218921 0.145006 O\n0.155629 0.014074 0.884221 O\n0.844371 0.985926 0.115779 O\n0.844254 0.104360 0.881051 O\n0.155746 0.895640 0.118949 O\n0.630800 0.735555 0.763847 O\n0.369200 0.264445 0.236153 O\n0.560662 0.009482 0.790848 O\n0.439338 0.990518 0.209152 O\n0.935458 0.314087 0.786135 O\n0.064542 0.685913 0.213865 O\n0.379071 0.821599 0.806006 O\n0.620929 0.178401 0.193994 O\n0.883820 0.466648 0.168537 O\n0.116180 0.533352 0.831463 O\n0.786478 0.722667 0.164060 O\n0.213522 0.277333 0.835940 O\n0.539756 0.366353 0.973669 O\n0.460244 0.633647 0.026331 O\n0.696869 0.128773 0.480356 F\n0.303131 0.871227 0.519644 F\n0.616053 0.368659 0.510014 F\n0.383947 0.631341 0.489986 F\n0.469141 0.186361 0.522737 F\n0.530859 0.813639 0.477263 F\n0.951123 0.351124 0.506409 F\n0.048877 0.648876 0.493591 F\n0.069444 0.137881 0.521492 F\n0.930556 0.862119 0.478508 F\n0.798137 0.648463 0.447841 F\n0.201863 0.351537 0.552159 F\n",
"nsites": 58,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-V",
"density": 1.7834230459870721,
"density_atomic": 0.07861713981119114,
"volume": 737.7526089004793,
"volume_molar": 7.660086304923992,
"formula_full": "V1 H17 C4 S4 O20 F12",
"formula_reduced": "VH17C4S4(O5F3)4",
"formula_anonymous": "AB4C4D12E17F20",
"energy": -335.32793076,
"energy_per_atom": -5.781516047586207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.34393076,
"band_gap": 2.8314,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9979098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.299000Z",
"spacegroup": 2
}
]
}