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{
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{
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"updated_at": "2021-11-28T01:35:26.503000Z",
"spacegroup": 2
},
{
"id": "mp-20073",
"created_at": "2022-09-04T14:41:57.370522Z",
"structure_string": "Ti4 Fe4 O12\n1.0\n5.232802 0.000000 0.000000\n0.000000 5.291059 0.000000\n0.000000 0.000000 7.540401\nTi Fe O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.507990 0.460447 0.750000 Fe\n0.007990 0.039553 0.250000 Fe\n0.992010 0.960447 0.750000 Fe\n0.492010 0.539553 0.250000 Fe\n0.105246 0.443235 0.250000 O\n0.605246 0.056765 0.750000 O\n0.394754 0.943235 0.250000 O\n0.894754 0.556765 0.750000 O\n0.823190 0.818097 0.443283 O\n0.176810 0.181903 0.556717 O\n0.823190 0.818097 0.056717 O\n0.323190 0.681903 0.943283 O\n0.323190 0.681903 0.556717 O\n0.676810 0.318097 0.056717 O\n0.176810 0.181903 0.943283 O\n0.676810 0.318097 0.443283 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.826724611592713,
"density_atomic": 0.09579848629430537,
"volume": 208.77156595728877,
"volume_molar": 6.2862587844020865,
"formula_full": "Ti4 Fe4 O12",
"formula_reduced": "TiFeO3",
"formula_anonymous": "ABC3",
"energy": -177.99531376,
"energy_per_atom": -8.899765687999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.72731376000002,
"band_gap": 1.4865000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.001000Z",
"spacegroup": 62
}
]
}