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"id": "mp-1101049",
"created_at": "2022-09-04T14:47:57.926590Z",
"structure_string": "Ti5 Tl1 S8\n1.0\n3.394177 -0.086198 -0.900955\n-0.430720 8.518392 -2.286043\n0.610617 0.176438 9.081241\nTi Tl S\n5 1 8\ndirect\n0.206866 0.846464 0.418792 Ti\n0.844190 0.504620 0.679315 Ti\n0.155810 0.495380 0.320685 Ti\n0.793134 0.153536 0.581208 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Tl\n0.075454 0.666107 0.151378 S\n0.337199 0.008500 0.675195 S\n0.417675 0.670454 0.823232 S\n0.737171 0.666747 0.480776 S\n0.262829 0.333253 0.519224 S\n0.582325 0.329546 0.176768 S\n0.662801 0.991500 0.324805 S\n0.924546 0.333893 0.848622 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ti",
"Tl",
"S"
],
"chemical_system": "S-Ti-Tl",
"density": 4.3310737347352095,
"density_atomic": 0.05214691906189502,
"volume": 268.47223674677514,
"volume_molar": 11.548411427436603,
"formula_full": "Ti5 Tl1 S8",
"formula_reduced": "Ti5TlS8",
"formula_anonymous": "AB5C8",
"energy": -97.33391317,
"energy_per_atom": -6.952422369285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.30991317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.512405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.002000Z",
"spacegroup": 12
}
]
}