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"structure_string": "Ta4 Tl4 S12\n1.0\n3.523493 0.000000 0.000000\n0.000000 9.427065 0.000000\n0.000000 0.000000 14.724654\nTa Tl S\n4 4 12\ndirect\n0.250000 0.159063 0.430385 Ta\n0.750000 0.840937 0.569615 Ta\n0.250000 0.659063 0.069615 Ta\n0.750000 0.340937 0.930385 Ta\n0.750000 0.016587 0.172545 Tl\n0.250000 0.983413 0.827455 Tl\n0.750000 0.516587 0.327455 Tl\n0.250000 0.483413 0.672545 Tl\n0.250000 0.022812 0.596199 S\n0.750000 0.977188 0.403801 S\n0.250000 0.522812 0.903801 S\n0.750000 0.477188 0.096199 S\n0.250000 0.248931 0.288097 S\n0.750000 0.751069 0.711903 S\n0.250000 0.748931 0.211903 S\n0.750000 0.251069 0.788097 S\n0.250000 0.193078 0.998410 S\n0.750000 0.806922 0.001590 S\n0.250000 0.693078 0.501590 S\n0.750000 0.306922 0.498410 S\n",
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"nelements": 3,
"elements": [
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"Tl",
"S"
],
"chemical_system": "S-Ta-Tl",
"density": 6.539340927594236,
"density_atomic": 0.040891682729701874,
"volume": 489.09701594336445,
"volume_molar": 14.727055376534524,
"formula_full": "Ta4 Tl4 S12",
"formula_reduced": "TaTlS3",
"formula_anonymous": "ABC3",
"energy": -128.3291453,
"energy_per_atom": -6.416457265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.2931453,
"band_gap": 0.5957999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.173000Z",
"spacegroup": 62
},
{
"id": "mp-7562",
"created_at": "2022-09-04T14:48:00.340781Z",
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"elements": [
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],
"chemical_system": "S-Ta-Tl",
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"volume": 241.05414693980393,
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"formula_full": "Ta1 Tl3 S4",
"formula_reduced": "TaTl3S4",
"formula_anonymous": "AB3C4",
"energy": -42.97729573,
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"updated_at": "2021-11-28T01:38:30.768000Z",
"spacegroup": 217
}
]
}