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{
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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": "2022-09-04T14:39:39.113444Z",
"structure_string": "Tb4 Lu4 O12\n1.0\n5.616018 0.000000 0.000000\n0.000000 5.884038 0.000000\n0.000000 0.000000 8.266365\nTb Lu O\n4 4 12\ndirect\n0.017096 0.945100 0.750000 Tb\n0.482904 0.445100 0.750000 Tb\n0.517096 0.554900 0.250000 Tb\n0.982904 0.054900 0.250000 Tb\n0.000000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.140339 0.431504 0.250000 O\n0.184868 0.187809 0.573628 O\n0.184868 0.187809 0.926372 O\n0.315132 0.687809 0.926372 O\n0.315132 0.687809 0.573628 O\n0.359661 0.931504 0.250000 O\n0.640339 0.068496 0.750000 O\n0.684868 0.312191 0.073628 O\n0.684868 0.312191 0.426372 O\n0.815132 0.812191 0.073628 O\n0.815132 0.812191 0.426372 O\n0.859661 0.568496 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Lu",
"O"
],
"chemical_system": "Lu-O-Tb",
"density": 9.286016758084521,
"density_atomic": 0.07321692044517625,
"volume": 273.160901583886,
"volume_molar": 8.225066997333343,
"formula_full": "Tb4 Lu4 O12",
"formula_reduced": "TbLuO3",
"formula_anonymous": "ABC3",
"energy": -175.74814234,
"energy_per_atom": -8.787407116999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.50414234,
"band_gap": 4.6811,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.319000Z",
"spacegroup": 62
},
{
"id": "mp-943492",
"created_at": "2022-09-04T14:39:37.054476Z",
"structure_string": "Li4 Fe4 S4 O16 F4\n1.0\n5.013941 0.035019 -1.564120\n2.487496 10.397106 2.582120\n0.004488 -0.043246 7.402832\nLi Fe S O F\n4 4 4 16 4\ndirect\n0.953109 0.310626 0.475833 Li\n0.453151 0.810544 0.975921 Li\n0.546903 0.189437 0.024149 Li\n0.046740 0.689455 0.523988 Li\n0.500038 0.500030 0.000160 Fe\n0.000177 0.000024 0.999767 Fe\n0.000123 0.999886 0.500257 Fe\n0.499954 0.500011 0.500034 Fe\n0.008903 0.316166 0.928394 S\n0.508879 0.816167 0.428377 S\n0.491106 0.183819 0.571635 S\n0.991069 0.683854 0.071564 S\n0.222945 0.376463 0.025003 O\n0.722963 0.876440 0.524985 O\n0.277063 0.123522 0.475045 O\n0.777053 0.623534 0.974996 O\n0.780591 0.325418 0.010637 O\n0.280508 0.825462 0.510572 O\n0.719500 0.174539 0.489452 O\n0.219376 0.674606 0.989306 O\n0.146977 0.177797 0.970873 O\n0.646879 0.677768 0.470929 O\n0.353082 0.322211 0.529085 O\n0.853006 0.822220 0.029084 O\n0.894435 0.377597 0.710016 O\n0.394463 0.877552 0.210017 O\n0.605558 0.122442 0.790020 O\n0.105565 0.622398 0.289923 O\n0.662931 0.454068 0.300365 F\n0.163289 0.954181 0.800395 F\n0.836895 0.045804 0.199626 F\n0.336773 0.545961 0.699592 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"Fe",
"S",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-S",
"density": 3.059776944974518,
"density_atomic": 0.08288655813889854,
"volume": 386.0698371185285,
"volume_molar": 7.2655215697439095,
"formula_full": "Li4 Fe4 S4 O16 F4",
"formula_reduced": "LiFeSO4F",
"formula_anonymous": "ABCDE4",
"energy": -214.87400391,
"energy_per_atom": -6.7148126221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.01000391,
"band_gap": 1.3691,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.531000Z",
"spacegroup": 2
}
]
}