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{
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{
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"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n-6.500545 6.500545 6.500545\n6.500545 -6.500545 6.500545\n6.500545 6.500545 -6.500545\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.000000 0.039443 0.500000 Li\n0.500000 0.000000 0.039443 Li\n0.039443 0.500000 0.000000 Li\n0.542867 0.500000 0.000000 Li\n0.500000 0.000000 0.542867 Li\n0.957133 0.957133 0.957133 Li\n0.460557 0.460557 0.460557 Li\n0.000000 0.542867 0.500000 Li\n0.163982 0.413982 0.750000 Ca\n0.844144 0.750000 0.594144 Ca\n0.905856 0.655856 0.250000 Ca\n0.594144 0.844144 0.750000 Ca\n0.413982 0.750000 0.163982 Ca\n0.336018 0.086018 0.250000 Ca\n0.750000 0.594144 0.844144 Ca\n0.250000 0.905856 0.655856 Ca\n0.250000 0.336018 0.086018 Ca\n0.750000 0.163982 0.413982 Ca\n0.655856 0.250000 0.905856 Ca\n0.086018 0.250000 0.336018 Ca\n0.464741 0.701127 0.424420 Be\n0.798873 0.263614 0.723294 Be\n0.040320 0.075580 0.776706 Be\n0.075580 0.776706 0.040320 Be\n0.424420 0.464741 0.701127 Be\n0.459680 0.236386 0.035259 Be\n0.701127 0.424420 0.464741 Be\n0.035259 0.459680 0.236386 Be\n0.263614 0.723294 0.798873 Be\n0.776706 0.040320 0.075580 Be\n0.723294 0.798873 0.263614 Be\n0.236386 0.035259 0.459680 Be\n0.956063 0.531600 0.735411 Si\n0.924463 0.203811 0.968400 Si\n0.968400 0.924463 0.203811 Si\n0.575537 0.543937 0.279348 Si\n0.543937 0.279348 0.575537 Si\n0.296189 0.220652 0.764589 Si\n0.531600 0.735411 0.956063 Si\n0.735411 0.956063 0.531600 Si\n0.220652 0.764589 0.296189 Si\n0.203811 0.968400 0.924463 Si\n0.764589 0.296189 0.220652 Si\n0.279348 0.575537 0.543937 Si\n0.638658 0.824073 0.548921 O\n0.675927 0.314585 0.724847 O\n0.360163 0.685536 0.910034 O\n0.314585 0.724847 0.675927 O\n0.775153 0.089737 0.951079 O\n0.861342 0.410263 0.185415 O\n0.910034 0.360163 0.685536 O\n0.903954 0.992197 0.612877 O\n0.992197 0.612877 0.903954 O\n0.049871 0.325373 0.139837 O\n0.380558 0.384796 0.790048 O\n0.174627 0.224498 0.814464 O\n0.548921 0.638658 0.824073 O\n0.275502 0.450129 0.589966 O\n0.685536 0.910034 0.360163 O\n0.115204 0.495762 0.405252 O\n0.495762 0.405252 0.115204 O\n0.612877 0.903954 0.992197 O\n0.088242 0.596046 0.208923 O\n0.325373 0.139837 0.049871 O\n0.909490 0.004238 0.119442 O\n0.951079 0.775153 0.089737 O\n0.411758 0.620680 0.507803 O\n0.790048 0.380558 0.384796 O\n0.384796 0.790048 0.380558 O\n0.094748 0.590510 0.709952 O\n0.208923 0.088242 0.596046 O\n0.410263 0.185415 0.861342 O\n0.450129 0.589966 0.275502 O\n0.709952 0.094748 0.590510 O\n0.185415 0.861342 0.410263 O\n0.620680 0.507803 0.411758 O\n0.879320 0.291077 0.887123 O\n0.596046 0.208923 0.088242 O\n0.089737 0.951079 0.775153 O\n0.405252 0.115204 0.495762 O\n0.507803 0.411758 0.620680 O\n0.119442 0.909490 0.004238 O\n0.224498 0.814464 0.174627 O\n0.589966 0.275502 0.450129 O\n0.291077 0.887123 0.879320 O\n0.139837 0.049871 0.325373 O\n0.590510 0.709952 0.094748 O\n0.724847 0.675927 0.314585 O\n0.824073 0.548921 0.638658 O\n0.814464 0.174627 0.224498 O\n0.004238 0.119442 0.909490 O\n0.887123 0.879320 0.291077 O\n0.000000 0.210031 0.500000 F\n0.710044 0.500000 0.000000 F\n0.500000 0.000000 0.710044 F\n0.000000 0.710044 0.500000 F\n0.210031 0.500000 0.000000 F\n0.500000 0.000000 0.210031 F\n0.289969 0.289969 0.289969 F\n0.789956 0.789956 0.789956 F\n",
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{
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{
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"id": "mp-1195775",
"created_at": "2022-09-04T14:42:39.439139Z",
"structure_string": "B4 P4 H16 N4 O16 F4\n1.0\n7.707613 0.000000 0.000000\n0.000000 7.707613 0.000000\n0.000000 0.000000 7.707613\nB P H N O F\n4 4 16 4 16 4\ndirect\n0.134334 0.634334 0.865666 B\n0.634334 0.865666 0.134334 B\n0.865666 0.134334 0.634334 B\n0.365666 0.365666 0.365666 B\n0.901507 0.901507 0.901507 P\n0.098493 0.401507 0.598493 P\n0.401507 0.598493 0.098493 P\n0.598493 0.098493 0.401507 P\n0.083716 0.749753 0.394418 H\n0.605582 0.583716 0.750247 H\n0.249753 0.105582 0.916284 H\n0.583716 0.750247 0.605582 H\n0.105582 0.916284 0.249753 H\n0.749753 0.394418 0.083716 H\n0.916284 0.249753 0.105582 H\n0.394418 0.083716 0.749753 H\n0.750247 0.605582 0.583716 H\n0.416284 0.250247 0.894418 H\n0.894418 0.416284 0.250247 H\n0.250247 0.894418 0.416284 H\n0.045296 0.954704 0.454704 H\n0.545296 0.545296 0.545296 H\n0.454704 0.045296 0.954704 H\n0.954704 0.454704 0.045296 H\n0.122192 0.877808 0.377808 N\n0.622192 0.622192 0.622192 N\n0.377808 0.122192 0.877808 N\n0.877808 0.377808 0.122192 N\n0.959092 0.707066 0.889101 O\n0.110899 0.459092 0.792934 O\n0.207066 0.610899 0.040908 O\n0.459092 0.792934 0.110899 O\n0.610899 0.040908 0.207066 O\n0.707066 0.889101 0.959092 O\n0.040908 0.207066 0.610899 O\n0.889101 0.959092 0.707066 O\n0.792934 0.110899 0.459092 O\n0.540908 0.292934 0.389101 O\n0.389101 0.540908 0.292934 O\n0.292934 0.389101 0.540908 O\n0.014721 0.014721 0.014721 O\n0.985279 0.514721 0.485279 O\n0.514721 0.485279 0.985279 O\n0.485279 0.985279 0.514721 O\n0.240270 0.740270 0.759730 F\n0.740270 0.759730 0.240270 F\n0.759730 0.240270 0.740270 F\n0.259730 0.259730 0.259730 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"B",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "B-F-H-N-O-P",
"density": 2.071743857044673,
"density_atomic": 0.10482902238934616,
"volume": 457.88846357569645,
"volume_molar": 5.744726625068702,
"formula_full": "B4 P4 H16 N4 O16 F4",
"formula_reduced": "BPH4NO4F",
"formula_anonymous": "ABCDE4F4",
"energy": -315.0550195,
"energy_per_atom": -6.563646239583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.7710195,
"band_gap": 5.8383,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.518000Z",
"spacegroup": 198
}
]
}