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{
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{
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"structure_string": "Ba3 Bi1 N1\n1.0\n5.612110 0.000000 0.000000\n0.000000 5.612110 0.000000\n0.000000 0.000000 5.612110\nBa Bi N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 N\n",
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{
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"structure_string": "Si4 Bi28 Rh2 I24\n1.0\n10.514541 0.000000 0.000000\n0.000000 10.514541 0.000000\n0.000000 0.000000 20.822498\nSi Bi Rh I\n4 28 2 24\ndirect\n0.500000 0.500000 0.596062 Si\n0.500000 0.500000 0.403938 Si\n0.500000 0.500000 0.096062 Si\n0.500000 0.500000 0.903938 Si\n0.249984 0.054969 0.000000 Bi\n0.412795 0.698679 0.817740 Bi\n0.698679 0.412795 0.682260 Bi\n0.698679 0.587205 0.817740 Bi\n0.249984 0.945031 0.500000 Bi\n0.412795 0.301321 0.317740 Bi\n0.301321 0.587205 0.682260 Bi\n0.054969 0.249984 0.500000 Bi\n0.412795 0.698679 0.182260 Bi\n0.698679 0.587205 0.182260 Bi\n0.000000 0.000000 0.871415 Bi\n0.945031 0.249984 0.000000 Bi\n0.301321 0.412795 0.817740 Bi\n0.000000 0.000000 0.628585 Bi\n0.301321 0.587205 0.317740 Bi\n0.587205 0.698679 0.682260 Bi\n0.750016 0.945031 0.000000 Bi\n0.698679 0.412795 0.317740 Bi\n0.000000 0.000000 0.128585 Bi\n0.587205 0.301321 0.182260 Bi\n0.587205 0.301321 0.817740 Bi\n0.945031 0.750016 0.500000 Bi\n0.000000 0.000000 0.371415 Bi\n0.750016 0.054969 0.500000 Bi\n0.587205 0.698679 0.317740 Bi\n0.301321 0.412795 0.182260 Bi\n0.054969 0.750016 0.000000 Bi\n0.412795 0.301321 0.682260 Bi\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.367113 0.776747 0.000000 I\n0.701866 0.062689 0.652338 I\n0.937311 0.298134 0.847662 I\n0.062689 0.298134 0.347662 I\n0.937311 0.701866 0.652338 I\n0.062689 0.701866 0.847662 I\n0.298134 0.062689 0.847662 I\n0.937311 0.701866 0.347662 I\n0.776747 0.367113 0.500000 I\n0.701866 0.937311 0.847662 I\n0.298134 0.937311 0.652338 I\n0.367113 0.223253 0.500000 I\n0.298134 0.062689 0.152338 I\n0.062689 0.701866 0.152338 I\n0.062689 0.298134 0.652338 I\n0.701866 0.062689 0.347662 I\n0.223253 0.367113 0.000000 I\n0.701866 0.937311 0.152338 I\n0.223253 0.632887 0.500000 I\n0.937311 0.298134 0.152338 I\n0.632887 0.776747 0.500000 I\n0.298134 0.937311 0.347662 I\n0.776747 0.632887 0.000000 I\n0.632887 0.223253 0.000000 I\n",
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"id": "mp-1039914",
"created_at": "2022-09-04T14:48:31.647478Z",
"structure_string": "Ba1 Mg30 Si1 O32\n1.0\n8.724332 0.000000 0.000000\n0.000000 8.724332 0.000000\n0.000000 0.000000 8.621189\nBa Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262161 0.000000 0.242980 Mg\n0.262161 0.000000 0.757020 Mg\n0.737839 0.000000 0.242980 Mg\n0.737839 0.000000 0.757020 Mg\n0.251644 0.500000 0.248971 Mg\n0.251644 0.500000 0.751029 Mg\n0.748356 0.500000 0.248971 Mg\n0.748356 0.500000 0.751029 Mg\n0.000000 0.262161 0.242980 Mg\n0.000000 0.262161 0.757020 Mg\n0.500000 0.251644 0.248971 Mg\n0.500000 0.251644 0.751029 Mg\n0.000000 0.737839 0.242980 Mg\n0.000000 0.737839 0.757020 Mg\n0.500000 0.748356 0.248971 Mg\n0.500000 0.748356 0.751029 Mg\n0.251710 0.251710 0.000000 Mg\n0.258141 0.258141 0.500000 Mg\n0.748290 0.251710 0.000000 Mg\n0.741859 0.258141 0.500000 Mg\n0.251710 0.748290 0.000000 Mg\n0.258141 0.741859 0.500000 Mg\n0.748290 0.748290 0.000000 Mg\n0.741859 0.741859 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.267564 0.000000 O\n0.000000 0.278252 0.500000 O\n0.500000 0.253601 0.000000 O\n0.500000 0.256186 0.500000 O\n0.000000 0.732436 0.000000 O\n0.000000 0.721748 0.500000 O\n0.500000 0.746399 0.000000 O\n0.500000 0.743814 0.500000 O\n0.249203 0.249203 0.250456 O\n0.249203 0.249203 0.749544 O\n0.750797 0.249203 0.250456 O\n0.750797 0.249203 0.749544 O\n0.249203 0.750797 0.250456 O\n0.249203 0.750797 0.749544 O\n0.750797 0.750797 0.250456 O\n0.750797 0.750797 0.749544 O\n0.000000 0.000000 0.217289 O\n0.000000 0.000000 0.782711 O\n0.500000 0.000000 0.247094 O\n0.500000 0.000000 0.752906 O\n0.000000 0.500000 0.247094 O\n0.000000 0.500000 0.752906 O\n0.500000 0.500000 0.249252 O\n0.500000 0.500000 0.750748 O\n0.267564 0.000000 0.000000 O\n0.278252 0.000000 0.500000 O\n0.732436 0.000000 0.000000 O\n0.721748 0.000000 0.500000 O\n0.253601 0.500000 0.000000 O\n0.256186 0.500000 0.500000 O\n0.746399 0.500000 0.000000 O\n0.743814 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Si",
"O"
],
"chemical_system": "Ba-Mg-O-Si",
"density": 3.5593497879844107,
"density_atomic": 0.09753229413288922,
"volume": 656.1929109634091,
"volume_molar": 6.174509493024683,
"formula_full": "Ba1 Mg30 Si1 O32",
"formula_reduced": "BaMg30SiO32",
"formula_anonymous": "ABC30D32",
"energy": -398.39507863,
"energy_per_atom": -6.22492310359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.41107863,
"band_gap": 0.6662999999999988,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:03.391000Z",
"spacegroup": 123
}
]
}