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{
"id": "mp-7049",
"created_at": "2022-09-04T14:41:56.313742Z",
"structure_string": "Zr2 Tl2 Cu2 S6\n1.0\n1.870531 -7.198582 0.000000\n1.870531 7.198582 0.000000\n0.000000 0.000000 9.825926\nZr Tl Cu S\n2 2 2 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.745526 0.254474 0.250000 Tl\n0.254474 0.745526 0.750000 Tl\n0.535702 0.464298 0.750000 Cu\n0.464298 0.535702 0.250000 Cu\n0.620828 0.379172 0.552383 S\n0.379172 0.620828 0.447617 S\n0.379172 0.620828 0.052383 S\n0.937487 0.062513 0.750000 S\n0.062513 0.937487 0.250000 S\n0.620828 0.379172 0.947617 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Zr",
"Tl",
"Cu",
"S"
],
"chemical_system": "Cu-S-Tl-Zr",
"density": 5.714884554160093,
"density_atomic": 0.0453488099868105,
"volume": 264.6155434616729,
"volume_molar": 13.279600416750768,
"formula_full": "Zr2 Tl2 Cu2 S6",
"formula_reduced": "ZrTlCuS3",
"formula_anonymous": "ABCD3",
"energy": -69.6422418,
"energy_per_atom": -5.80352015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.6242418,
"band_gap": 0.6120999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010441,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.079000Z",
"spacegroup": 63
}
]
}