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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:57.368497Z",
"structure_string": "Zn3 P1\n1.0\n3.975518 0.000000 0.000000\n0.000000 3.975518 0.000000\n0.000000 0.000000 3.975518\nZn P\n3 1\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 P\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"P"
],
"chemical_system": "P-Zn",
"density": 6.004511882432818,
"density_atomic": 0.0636617860702406,
"volume": 62.8320417461527,
"volume_molar": 9.459584990838195,
"formula_full": "Zn3 P1",
"formula_reduced": "Zn3P",
"formula_anonymous": "AB3",
"energy": -8.47281533,
"energy_per_atom": -2.1182038325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.47281533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.954000Z",
"spacegroup": 221
},
{
"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
}
]
}