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{
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"structure_string": "K16 Rh6 Br36 O20\n1.0\n9.896144 0.000000 0.000000\n0.000000 15.470906 0.000000\n0.000000 0.000000 16.101845\nK Rh Br O\n16 6 36 20\ndirect\n0.262169 0.909759 0.183534 K\n0.262169 0.090241 0.816466 K\n0.737831 0.409759 0.316466 K\n0.737831 0.590241 0.683534 K\n0.737831 0.090241 0.816466 K\n0.737831 0.909759 0.183534 K\n0.262169 0.590241 0.683534 K\n0.262169 0.409759 0.316466 K\n0.248306 0.701471 0.410912 K\n0.248306 0.298529 0.589088 K\n0.751694 0.201471 0.089088 K\n0.751694 0.798529 0.910912 K\n0.751694 0.298529 0.589088 K\n0.751694 0.701471 0.410912 K\n0.248306 0.798529 0.910912 K\n0.248306 0.201471 0.089088 K\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.680550 0.188198 Rh\n0.500000 0.319450 0.811802 Rh\n0.500000 0.180550 0.311802 Rh\n0.500000 0.819450 0.688198 Rh\n0.000000 0.652036 0.556453 Br\n0.000000 0.347964 0.443547 Br\n0.000000 0.152036 0.943547 Br\n0.000000 0.847964 0.056453 Br\n0.255108 0.500000 0.500000 Br\n0.744892 0.000000 0.000000 Br\n0.744892 0.500000 0.500000 Br\n0.255108 0.000000 0.000000 Br\n0.000000 0.557498 0.353363 Br\n0.000000 0.442502 0.646637 Br\n0.000000 0.057498 0.146637 Br\n0.000000 0.942502 0.853363 Br\n0.500000 0.803307 0.295727 Br\n0.500000 0.196693 0.704273 Br\n0.500000 0.303307 0.204273 Br\n0.500000 0.696693 0.795727 Br\n0.246372 0.684299 0.192781 Br\n0.246372 0.315701 0.807219 Br\n0.753628 0.184299 0.307219 Br\n0.753628 0.815701 0.692781 Br\n0.753628 0.315701 0.807219 Br\n0.753628 0.684299 0.192781 Br\n0.246372 0.815701 0.692781 Br\n0.246372 0.184299 0.307219 Br\n0.500000 0.574175 0.307639 Br\n0.500000 0.425825 0.692361 Br\n0.500000 0.074175 0.192361 Br\n0.500000 0.925825 0.807639 Br\n0.500000 0.793168 0.073144 Br\n0.500000 0.206832 0.926856 Br\n0.500000 0.293168 0.426856 Br\n0.500000 0.706832 0.573144 Br\n0.500000 0.564527 0.086499 Br\n0.500000 0.435473 0.913501 Br\n0.500000 0.064527 0.413501 Br\n0.500000 0.935473 0.586499 Br\n0.000000 0.850942 0.364249 O\n0.000000 0.149058 0.635751 O\n0.000000 0.350942 0.135751 O\n0.000000 0.649058 0.864249 O\n0.197521 0.896326 0.442746 O\n0.197521 0.103674 0.557254 O\n0.802479 0.396326 0.057254 O\n0.802479 0.603674 0.942746 O\n0.802479 0.103674 0.557254 O\n0.802479 0.896326 0.442746 O\n0.197521 0.603674 0.942746 O\n0.197521 0.396326 0.057254 O\n0.132516 0.913893 0.377810 O\n0.132516 0.086107 0.622190 O\n0.867484 0.413893 0.122190 O\n0.867484 0.586107 0.877810 O\n0.867484 0.086107 0.622190 O\n0.867484 0.913893 0.377810 O\n0.132516 0.586107 0.877810 O\n0.132516 0.413893 0.122190 O\n",
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"updated_at": "2021-11-28T01:34:31.089000Z",
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},
{
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"nsites": 276,
"nelements": 4,
"elements": [
"B",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O",
"density": 0.9772256174718723,
"density_atomic": 0.11199349876092503,
"volume": 2464.4287664338735,
"volume_molar": 5.3772235233543295,
"formula_full": "B80 H168 N16 O12",
"formula_reduced": "B20H42N4O3",
"formula_anonymous": "A3B4C20D42",
"energy": -1391.46271676,
"energy_per_atom": -5.041531582463768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1383.21871676,
"band_gap": 4.4239,
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"is_magnetic": false,
"total_magnetization": 0.1018256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.237000Z",
"spacegroup": 14
}
]
}