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{
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{
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{
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{
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"structure_string": "Ti3 Mn1 Cu2 S8\n1.0\n6.211663 -3.507958 0.000000\n6.211663 3.507958 0.000000\n4.230588 0.000000 5.743923\nTi Mn Cu S\n3 1 2 8\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Mn\n0.124975 0.124975 0.124975 Cu\n0.875025 0.875025 0.875025 Cu\n0.745754 0.745754 0.745754 S\n0.267973 0.743759 0.743759 S\n0.743759 0.743759 0.267973 S\n0.743759 0.267973 0.743759 S\n0.254246 0.254246 0.254246 S\n0.732027 0.256241 0.256241 S\n0.256241 0.256241 0.732027 S\n0.256241 0.732027 0.256241 S\n",
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{
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{
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"formula_full": "Y2 Te6",
"formula_reduced": "YTe3",
"formula_anonymous": "AB3",
"energy": -41.7897746,
"energy_per_atom": -5.223721825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.2577746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.909000Z",
"spacegroup": 63
},
{
"id": "mp-1204383",
"created_at": "2022-09-04T14:46:41.309891Z",
"structure_string": "La5 P12 Ir19\n1.0\n6.425119 -11.128633 0.000000\n6.425119 11.128633 0.000000\n0.000000 0.000000 4.046297\nLa P Ir\n5 12 19\ndirect\n0.000000 0.813720 0.500000 La\n0.186280 0.186280 0.500000 La\n0.813720 0.000000 0.500000 La\n0.333333 0.666667 0.000000 La\n0.666667 0.333333 0.000000 La\n0.000000 0.181887 0.000000 P\n0.818113 0.818113 0.000000 P\n0.181887 0.000000 0.000000 P\n0.518853 0.689464 0.500000 P\n0.310536 0.829389 0.500000 P\n0.170611 0.481147 0.500000 P\n0.481147 0.170611 0.500000 P\n0.689464 0.518853 0.500000 P\n0.829389 0.310536 0.500000 P\n0.000000 0.637085 0.000000 P\n0.362915 0.362915 0.000000 P\n0.637085 0.000000 0.000000 P\n0.000000 0.286836 0.500000 Ir\n0.713164 0.713164 0.500000 Ir\n0.286836 0.000000 0.500000 Ir\n0.620706 0.801314 0.000000 Ir\n0.198686 0.819392 0.000000 Ir\n0.180608 0.379294 0.000000 Ir\n0.379294 0.180608 0.000000 Ir\n0.801314 0.620706 0.000000 Ir\n0.819392 0.198686 0.000000 Ir\n0.508701 0.871195 0.500000 Ir\n0.128805 0.637506 0.500000 Ir\n0.362494 0.491299 0.500000 Ir\n0.491299 0.362494 0.500000 Ir\n0.871195 0.508701 0.500000 Ir\n0.637506 0.128805 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.459880 0.000000 Ir\n0.540120 0.540120 0.000000 Ir\n0.459880 0.000000 0.000000 Ir\n",
"nsites": 36,
"nelements": 3,
"elements": [
"La",
"P",
"Ir"
],
"chemical_system": "Ir-La-P",
"density": 13.540265073770776,
"density_atomic": 0.062214519591026377,
"volume": 578.6430601192415,
"volume_molar": 9.679638771764484,
"formula_full": "La5 P12 Ir19",
"formula_reduced": "La5P12Ir19",
"formula_anonymous": "A5B12C19",
"energy": -285.95557958,
"energy_per_atom": -7.943210543888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.95557958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3176985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.110000Z",
"spacegroup": 189
}
]
}