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{
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{
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{
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"id": "mp-1105300",
"created_at": "2022-09-04T14:39:05.601859Z",
"structure_string": "Tl2 Sb2 P4 S12\n1.0\n7.881970 0.000000 0.000000\n0.000000 6.787618 0.000000\n0.000000 0.337324 9.873047\nTl Sb P S\n2 2 4 12\ndirect\n0.785087 0.190717 0.993448 Tl\n0.285087 0.809283 0.006552 Tl\n0.492860 0.314335 0.519265 Sb\n0.992860 0.685665 0.480735 Sb\n0.297823 0.296768 0.803399 P\n0.797823 0.703232 0.196601 P\n0.080355 0.196970 0.672367 P\n0.580355 0.803030 0.327633 P\n0.893726 0.410523 0.671230 S\n0.393726 0.589477 0.328770 S\n0.480018 0.091626 0.767736 S\n0.980018 0.908374 0.232264 S\n0.194016 0.174155 0.482368 S\n0.694016 0.825845 0.517632 S\n0.373484 0.549394 0.696215 S\n0.873484 0.450606 0.303785 S\n0.492902 0.061872 0.253051 S\n0.992902 0.938128 0.746949 S\n0.218719 0.325834 0.991156 S\n0.718719 0.674166 0.008844 S\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Tl",
"Sb",
"P",
"S"
],
"chemical_system": "P-S-Sb-Tl",
"density": 3.6497540232019077,
"density_atomic": 0.03786401129194542,
"volume": 528.2060541814405,
"volume_molar": 15.904656042824108,
"formula_full": "Tl2 Sb2 P4 S12",
"formula_reduced": "TlSb(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -96.40533968,
"energy_per_atom": -4.820266984,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.36933968,
"band_gap": 2.1459,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.322000Z",
"spacegroup": 4
}
]
}