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{
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{
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{
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{
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{
"id": "mp-768715",
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"structure_string": "Li6 Bi2 B8 O18\n1.0\n8.679057 0.000000 0.000000\n0.000000 5.715777 0.000000\n0.000000 2.199120 7.139805\nLi Bi B O\n6 2 8 18\ndirect\n0.468763 0.789450 0.252478 Li\n0.031237 0.789450 0.252478 Li\n0.750000 0.562069 0.485989 Li\n0.250000 0.437931 0.514011 Li\n0.968763 0.210550 0.747522 Li\n0.531237 0.210550 0.747522 Li\n0.750000 0.650716 0.934714 Bi\n0.250000 0.349284 0.065286 Bi\n0.750000 0.975744 0.272107 B\n0.250000 0.903978 0.442336 B\n0.448455 0.719058 0.689973 B\n0.051545 0.719058 0.689973 B\n0.948455 0.280942 0.310027 B\n0.551545 0.280942 0.310027 B\n0.750000 0.096022 0.557664 B\n0.250000 0.024256 0.727893 B\n0.106842 0.868049 0.793681 O\n0.393158 0.868049 0.793681 O\n0.750000 0.896930 0.479550 O\n0.250000 0.967056 0.237515 O\n0.387962 0.735844 0.513834 O\n0.112038 0.735844 0.513834 O\n0.750000 0.763108 0.209390 O\n0.941125 0.546495 0.764334 O\n0.558875 0.546495 0.764334 O\n0.441125 0.453505 0.235666 O\n0.058875 0.453505 0.235666 O\n0.250000 0.236892 0.790610 O\n0.887962 0.264156 0.486166 O\n0.612038 0.264156 0.486166 O\n0.750000 0.032944 0.762485 O\n0.250000 0.103070 0.520450 O\n0.893158 0.131951 0.206319 O\n0.606842 0.131951 0.206319 O\n",
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],
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"density": 5.641083307656563,
"density_atomic": 0.048577339891050925,
"volume": 411.7145987173428,
"volume_molar": 12.39701633211377,
"formula_full": "Rb4 Pb4 F12",
"formula_reduced": "RbPbF3",
"formula_anonymous": "ABC3",
"energy": -96.20984127,
"energy_per_atom": -4.8104920635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.66584127,
"band_gap": 3.996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.082000Z",
"spacegroup": 2
}
]
}