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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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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:26.241000Z",
"spacegroup": 146
},
{
"id": "mp-28334",
"created_at": "2022-09-04T14:39:38.959102Z",
"structure_string": "Tl16 Si4 Se16\n1.0\n3.746369 6.089884 0.000000\n-3.746369 6.089884 0.000000\n0.000000 4.287538 24.918345\nTl Si Se\n16 4 16\ndirect\n0.175116 0.824884 0.250000 Tl\n0.824884 0.175116 0.750000 Tl\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.052394 0.337995 0.336421 Tl\n0.662005 0.947606 0.163579 Tl\n0.947606 0.662005 0.663579 Tl\n0.337995 0.052394 0.836421 Tl\n0.905833 0.324919 0.174964 Tl\n0.675081 0.094167 0.325036 Tl\n0.094167 0.675081 0.825036 Tl\n0.324919 0.905833 0.674964 Tl\n0.278804 0.350641 0.499898 Tl\n0.649359 0.721196 0.000102 Tl\n0.721196 0.649359 0.500102 Tl\n0.350641 0.278804 0.999898 Tl\n0.440437 0.686487 0.376479 Si\n0.686487 0.440437 0.876479 Si\n0.559563 0.313513 0.623521 Si\n0.313513 0.559563 0.123521 Si\n0.601205 0.694503 0.291336 Se\n0.704762 0.108867 0.881695 Se\n0.108867 0.704762 0.381695 Se\n0.295238 0.891133 0.118305 Se\n0.340284 0.625189 0.577690 Se\n0.891133 0.295238 0.618305 Se\n0.659716 0.374811 0.422310 Se\n0.625189 0.340284 0.077690 Se\n0.967780 0.412437 0.917300 Se\n0.587563 0.032220 0.582700 Se\n0.032220 0.587563 0.082700 Se\n0.412437 0.967780 0.417300 Se\n0.305497 0.398795 0.208664 Se\n0.398795 0.305497 0.708664 Se\n0.694503 0.601205 0.791336 Se\n0.374811 0.659716 0.922310 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tl",
"Si",
"Se"
],
"chemical_system": "Se-Si-Tl",
"density": 6.78491011693651,
"density_atomic": 0.03166166425378188,
"volume": 1137.0217216455994,
"volume_molar": 19.020291263687053,
"formula_full": "Tl16 Si4 Se16",
"formula_reduced": "Tl4SiSe4",
"formula_anonymous": "AB4C4",
"energy": -139.67649864999998,
"energy_per_atom": -3.8799027402777773,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.12449865,
"band_gap": 1.5277000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.298000Z",
"spacegroup": 15
},
{
"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,
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"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
}
]
}