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{
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{
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{
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{
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"id": "mp-752646",
"created_at": "2022-09-04T14:40:29.479154Z",
"structure_string": "Li6 Fe2 B4 O12\n1.0\n5.039102 0.000000 0.000000\n0.076096 6.427119 0.000000\n0.094301 2.233142 7.730118\nLi Fe B O\n6 2 4 12\ndirect\n0.174957 0.762182 0.887715 Li\n0.824483 0.535703 0.763393 Li\n0.323035 0.596947 0.575828 Li\n0.172987 0.479399 0.244533 Li\n0.677122 0.403308 0.430343 Li\n0.833334 0.239977 0.116923 Li\n0.352216 0.945556 0.228993 Fe\n0.653391 0.054402 0.775377 Fe\n0.835809 0.818754 0.415531 B\n0.666309 0.667224 0.073749 B\n0.338955 0.331729 0.928825 B\n0.166984 0.181671 0.589303 B\n0.782382 0.778157 0.913904 O\n0.114163 0.818992 0.408524 O\n0.702058 0.662822 0.533755 O\n0.400876 0.727096 0.104083 O\n0.210379 0.497479 0.817366 O\n0.606098 0.273269 0.899723 O\n0.797028 0.505317 0.187970 O\n0.300234 0.339284 0.471568 O\n0.888956 0.177061 0.593528 O\n0.297710 0.020376 0.717598 O\n0.218954 0.214980 0.085325 O\n0.705920 0.982179 0.288201 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 2.5773053807244573,
"density_atomic": 0.09586401800388557,
"volume": 250.35462209634517,
"volume_molar": 6.281961559086654,
"formula_full": "Li6 Fe2 B4 O12",
"formula_reduced": "Li3Fe(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -173.52823698,
"energy_per_atom": -7.2303432075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.77223698,
"band_gap": 2.1759,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9970563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.387000Z",
"spacegroup": 1
}
]
}