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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:38.987167Z",
"structure_string": "Li11 Fe4 O12\n1.0\n3.496379 0.000000 0.000000\n0.000000 8.997396 0.000000\n0.000000 0.115436 9.064940\nLi Fe O\n11 4 12\ndirect\n0.500000 0.887816 0.686187 Li\n0.000000 0.856299 0.399125 Li\n0.500000 0.681579 0.891131 Li\n0.500000 0.668993 0.329482 Li\n0.000000 0.599206 0.140927 Li\n0.000000 0.399633 0.852189 Li\n0.500000 0.357579 0.098153 Li\n0.500000 0.326708 0.669611 Li\n0.000000 0.170085 0.174664 Li\n0.000000 0.128709 0.602651 Li\n0.500000 0.096431 0.359668 Li\n0.500000 0.886732 0.113444 Fe\n0.000000 0.383795 0.387705 Fe\n0.000000 0.615946 0.614457 Fe\n0.500000 0.112580 0.889816 Fe\n0.500000 0.887985 0.314960 O\n0.500000 0.904972 0.907614 O\n0.000000 0.814139 0.603704 O\n0.500000 0.683520 0.109545 O\n0.000000 0.598535 0.399045 O\n0.000000 0.606154 0.810685 O\n0.000000 0.398773 0.600201 O\n0.000000 0.388487 0.184252 O\n0.500000 0.315840 0.889567 O\n0.000000 0.178517 0.393715 O\n0.500000 0.107311 0.688497 O\n0.500000 0.102291 0.103563 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.863321104053893,
"density_atomic": 0.09468114292262282,
"volume": 285.16766028126074,
"volume_molar": 6.3604436681985685,
"formula_full": "Li11 Fe4 O12",
"formula_reduced": "Li11(FeO3)4",
"formula_anonymous": "A4B11C12",
"energy": -164.71197336,
"energy_per_atom": -6.100443457777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.44397336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0010108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.968000Z",
"spacegroup": 6
},
{
"id": "mp-19991",
"created_at": "2022-09-04T14:39:49.173999Z",
"structure_string": "Sr2 In8 Pd2\n1.0\n2.322268 -8.661863 0.000000\n2.322268 8.661863 0.000000\n0.000000 0.000000 7.622629\nSr In Pd\n2 8 2\ndirect\n0.124065 0.875935 0.750000 Sr\n0.875935 0.124065 0.250000 Sr\n0.314670 0.685330 0.948416 In\n0.685330 0.314670 0.051584 In\n0.314670 0.685330 0.551584 In\n0.500000 0.500000 0.000000 In\n0.685330 0.314670 0.448416 In\n0.500000 0.500000 0.500000 In\n0.069764 0.930236 0.250000 In\n0.930236 0.069764 0.750000 In\n0.774388 0.225612 0.750000 Pd\n0.225612 0.774388 0.250000 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"In",
"Pd"
],
"chemical_system": "In-Pd-Sr",
"density": 7.075242046006884,
"density_atomic": 0.03913116874649322,
"volume": 306.6609146724091,
"volume_molar": 15.389626614563308,
"formula_full": "Sr2 In8 Pd2",
"formula_reduced": "SrIn4Pd",
"formula_anonymous": "ABC4",
"energy": -41.1092762,
"energy_per_atom": -3.4257730166666662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.1092762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.183000Z",
"spacegroup": 63
}
]
}