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{
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{
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{
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{
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"id": "mp-1033714",
"created_at": "2022-09-04T14:42:25.125186Z",
"structure_string": "Mg14 Ga1 B1 O16\n1.0\n8.568070 0.000000 0.000000\n0.000000 8.568070 0.000000\n-0.000000 0.000000 4.259845\nMg Ga B O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n-0.000000 0.244244 0.500000 Mg\n-0.000000 0.755756 0.500000 Mg\n0.500000 0.245875 0.500000 Mg\n0.500000 0.754125 0.500000 Mg\n0.244244 -0.000000 0.500000 Mg\n0.245875 0.500000 0.500000 Mg\n0.755756 -0.000000 0.500000 Mg\n0.754125 0.500000 0.500000 Mg\n0.242678 0.242678 0.000000 Mg\n0.242678 0.757322 -0.000000 Mg\n0.757322 0.242678 0.000000 Mg\n0.757322 0.757322 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n-0.000000 -0.000000 0.000000 B\n0.268496 -0.000000 0.000000 O\n0.263405 0.500000 0.000000 O\n0.731504 -0.000000 0.000000 O\n0.736595 0.500000 -0.000000 O\n0.250311 0.250311 0.500000 O\n0.250311 0.749689 0.500000 O\n0.749689 0.250311 0.500000 O\n0.749689 0.749689 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.268496 -0.000000 O\n-0.000000 0.731504 0.000000 O\n0.500000 0.263405 0.000000 O\n0.500000 0.736595 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ga",
"B",
"O"
],
"chemical_system": "B-Ga-Mg-O",
"density": 3.5937349648387036,
"density_atomic": 0.10232698294133086,
"volume": 312.7229893834277,
"volume_molar": 5.885193315484335,
"formula_full": "Mg14 Ga1 B1 O16",
"formula_reduced": "Mg14GaBO16",
"formula_anonymous": "ABC14D16",
"energy": -198.09438086,
"energy_per_atom": -6.190449401875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.10238086,
"band_gap": 5.6275,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.015000Z",
"spacegroup": 123
}
]
}