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{
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{
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{
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"created_at": "2022-09-04T14:42:57.498503Z",
"structure_string": "Ba4 B32 O52\n1.0\n8.755195 0.000000 0.000000\n0.000000 8.755195 0.000000\n0.000000 0.000000 13.333180\nBa B O\n4 32 52\ndirect\n0.000000 0.539277 0.500000 Ba\n0.460723 0.000000 0.750000 Ba\n0.539277 0.000000 0.250000 Ba\n0.000000 0.460723 0.000000 Ba\n0.781388 0.070249 0.998046 B\n0.218612 0.929751 0.498046 B\n0.070249 0.781388 0.751954 B\n0.070249 0.218612 0.748046 B\n0.929751 0.781388 0.248046 B\n0.218612 0.070249 0.001954 B\n0.781388 0.929751 0.501954 B\n0.929751 0.218612 0.251954 B\n0.737526 0.806969 0.033215 B\n0.262474 0.193031 0.533215 B\n0.806969 0.737526 0.716785 B\n0.806969 0.262474 0.783215 B\n0.193031 0.737526 0.283215 B\n0.262474 0.806969 0.966785 B\n0.737526 0.193031 0.466785 B\n0.193031 0.262474 0.216785 B\n0.632855 0.557144 0.110081 B\n0.367145 0.442856 0.610081 B\n0.557144 0.632855 0.639919 B\n0.557144 0.367145 0.860081 B\n0.442856 0.632855 0.360081 B\n0.367145 0.557144 0.889919 B\n0.632855 0.442856 0.389919 B\n0.442856 0.367145 0.139919 B\n0.870363 0.870363 0.875000 B\n0.129637 0.870363 0.125000 B\n0.870363 0.129637 0.625000 B\n0.129637 0.129637 0.375000 B\n0.282058 0.717942 0.625000 B\n0.282058 0.282058 0.875000 B\n0.717942 0.717942 0.375000 B\n0.717942 0.282058 0.125000 B\n0.700345 0.959638 0.052497 O\n0.299655 0.040362 0.552497 O\n0.959638 0.700345 0.697503 O\n0.959638 0.299655 0.802497 O\n0.040362 0.700345 0.302497 O\n0.299655 0.959638 0.947503 O\n0.700345 0.040362 0.447503 O\n0.040362 0.299655 0.197503 O\n0.849277 0.029244 0.909878 O\n0.150723 0.970756 0.409878 O\n0.029244 0.849277 0.840122 O\n0.029244 0.150723 0.659878 O\n0.970756 0.849277 0.159878 O\n0.150723 0.029244 0.090122 O\n0.849277 0.970756 0.590122 O\n0.970756 0.150723 0.340122 O\n0.833332 0.760948 0.958619 O\n0.166668 0.239052 0.458619 O\n0.760948 0.833332 0.791381 O\n0.760948 0.166668 0.708619 O\n0.239052 0.833332 0.208619 O\n0.166668 0.760948 0.041381 O\n0.833332 0.239052 0.541381 O\n0.239052 0.166668 0.291381 O\n0.746899 0.450764 0.117148 O\n0.253101 0.549236 0.617148 O\n0.450764 0.746899 0.632852 O\n0.450764 0.253101 0.867148 O\n0.549236 0.746899 0.367148 O\n0.253101 0.450764 0.882852 O\n0.746899 0.549236 0.382852 O\n0.549236 0.253101 0.132852 O\n0.786335 0.217298 0.033489 O\n0.213665 0.782702 0.533489 O\n0.217298 0.786335 0.716511 O\n0.217298 0.213665 0.783489 O\n0.782702 0.786335 0.283489 O\n0.213665 0.217298 0.966511 O\n0.786335 0.782702 0.466511 O\n0.782702 0.213665 0.216511 O\n0.656804 0.708321 0.092746 O\n0.343196 0.291679 0.592746 O\n0.708321 0.656804 0.657254 O\n0.708321 0.343196 0.842746 O\n0.291679 0.656804 0.342746 O\n0.343196 0.708321 0.907254 O\n0.656804 0.291679 0.407254 O\n0.291679 0.343196 0.157254 O\n0.518186 0.481814 0.625000 O\n0.518186 0.518186 0.875000 O\n0.481814 0.481814 0.375000 O\n0.481814 0.518186 0.125000 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ba",
"B",
"O"
],
"chemical_system": "B-Ba-O",
"density": 2.8062966603958124,
"density_atomic": 0.08610280171320871,
"volume": 1022.0341063129454,
"volume_molar": 6.994128692883366,
"formula_full": "Ba4 B32 O52",
"formula_reduced": "BaB8O13",
"formula_anonymous": "AB8C13",
"energy": -737.8108468300001,
"energy_per_atom": -8.384214168522728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.08684683,
"band_gap": 5.5451,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.403000Z",
"spacegroup": 91
}
]
}