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"structure_string": "Ge2 H4 C8 F20\n1.0\n0.000000 0.000000 5.814410\n9.766855 0.000000 2.907205\n0.000000 9.897507 2.907205\nGe H C F\n2 4 8 20\ndirect\n0.754209 0.500000 0.500000 Ge\n0.004209 0.000000 0.000000 Ge\n0.813694 0.531321 0.626674 H\n0.971688 0.468679 0.373326 H\n0.095014 0.968679 0.126674 H\n0.190368 0.031321 0.873326 H\n0.593437 0.343696 0.543332 C\n0.480464 0.656304 0.456668 C\n0.687132 0.156304 0.043332 C\n0.886768 0.843696 0.956668 C\n0.777857 0.198995 0.534857 C\n0.511709 0.801005 0.465143 C\n0.726852 0.301005 0.034857 C\n0.062714 0.698995 0.965143 C\n0.448559 0.344717 0.457370 F\n0.250646 0.655283 0.542630 F\n0.543276 0.155283 0.957370 F\n0.655929 0.844717 0.042630 F\n0.437548 0.360177 0.673117 F\n0.470842 0.639823 0.326883 F\n0.547725 0.139823 0.173117 F\n0.860665 0.860177 0.826883 F\n0.922928 0.171535 0.406164 F\n0.500628 0.828465 0.593836 F\n0.844463 0.328465 0.906164 F\n0.079093 0.671535 0.093836 F\n0.929589 0.192030 0.615727 F\n0.737346 0.807970 0.384273 F\n0.871618 0.307970 0.115727 F\n0.295316 0.692030 0.884273 F\n0.655955 0.101307 0.574319 F\n0.331581 0.898693 0.425681 F\n0.507263 0.398693 0.074319 F\n0.980274 0.601307 0.925681 F\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ge",
"H",
"C",
"F"
],
"chemical_system": "C-F-Ge-H",
"density": 1.8475523500743107,
"density_atomic": 0.06049127058768819,
"volume": 562.0645701384892,
"volume_molar": 9.955388110537868,
"formula_full": "Ge2 H4 C8 F20",
"formula_reduced": "GeH2(C2F5)2",
"formula_anonymous": "AB2C4D10",
"energy": -185.52044392,
"energy_per_atom": -5.456483644705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.56444392,
"band_gap": 6.3321000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0271784,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.886000Z",
"spacegroup": 43
}
]
}