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{
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{
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{
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"structure_string": "Ba8 Sn2 Ge4 S16 Br4\n1.0\n9.107169 0.000000 0.000000\n0.000000 9.292780 0.000000\n0.000000 0.000000 12.108653\nBa Sn Ge S Br\n8 2 4 16 4\ndirect\n0.886345 0.741335 0.082040 Ba\n0.602221 0.255450 0.572676 Ba\n0.102221 0.244550 0.427324 Ba\n0.386345 0.758665 0.917960 Ba\n0.102221 0.755450 0.427324 Ba\n0.386345 0.241335 0.917960 Ba\n0.886345 0.258665 0.082040 Ba\n0.602221 0.744550 0.572676 Ba\n0.022795 0.500000 0.732013 Sn\n0.522795 0.000000 0.267987 Sn\n0.693913 0.500000 0.849780 Ge\n0.799028 0.500000 0.339930 Ge\n0.299028 0.000000 0.660070 Ge\n0.193913 0.000000 0.150220 Ge\n0.829872 0.692568 0.806845 S\n0.702155 0.285622 0.312564 S\n0.202155 0.214378 0.687436 S\n0.329872 0.807432 0.193155 S\n0.202155 0.785622 0.687436 S\n0.329872 0.192568 0.193155 S\n0.829872 0.307432 0.806845 S\n0.702155 0.714378 0.312564 S\n0.630729 0.500000 0.027032 S\n0.862397 0.500000 0.526135 S\n0.362397 0.000000 0.473865 S\n0.130729 0.000000 0.972968 S\n0.989688 0.000000 0.249441 S\n0.513821 0.000000 0.750707 S\n0.013821 0.500000 0.249293 S\n0.489688 0.500000 0.750559 S\n0.143780 0.500000 0.973221 Br\n0.357362 0.500000 0.463474 Br\n0.857362 0.000000 0.536526 Br\n0.643780 0.000000 0.026779 Br\n",
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{
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{
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"volume_molar": 6.777144630465428,
"formula_full": "Ba2 Ga2 B8 H6 O20",
"formula_reduced": "BaGaB4H3O10",
"formula_anonymous": "ABC3D4E10",
"energy": -232.34827454,
"energy_per_atom": -6.114428277368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.60827454,
"band_gap": 1.9376,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.636000Z",
"spacegroup": 2
}
]
}