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{
"id": "mp-3849",
"created_at": "2022-09-04T14:42:49.278865Z",
"structure_string": "Tl2 Fe2 S4\n1.0\n2.549227 5.984365 0.000000\n-2.549227 5.984365 0.000000\n0.000000 3.204035 6.047953\nTl Fe S\n2 2 4\ndirect\n0.682636 0.682636 0.359205 Tl\n0.317364 0.317364 0.640795 Tl\n0.250557 0.749443 0.000000 Fe\n0.749443 0.250557 0.000000 Fe\n0.343384 0.343384 0.066476 S\n0.656616 0.656616 0.933524 S\n0.040322 0.040322 0.725207 S\n0.959678 0.959678 0.274793 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tl",
"Fe",
"S"
],
"chemical_system": "Fe-S-Tl",
"density": 5.837664363553149,
"density_atomic": 0.04335358339108544,
"volume": 184.52915247704752,
"volume_molar": 13.890756631753536,
"formula_full": "Tl2 Fe2 S4",
"formula_reduced": "TlFeS2",
"formula_anonymous": "ABC2",
"energy": -43.18865218,
"energy_per_atom": -5.3985815225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.17665218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.118000Z",
"spacegroup": 12
}
]
}