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{
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"structure_string": "Lu2 Ga1 Cu1\n1.0\n0.000000 3.451985 3.451985\n3.451985 0.000000 3.451985\n3.451985 3.451985 0.000000\nLu Ga Cu\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Lu\n0.250000 0.250000 0.250000 Lu\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Lu",
"density": 9.753085334389292,
"density_atomic": 0.04862093385039526,
"volume": 82.2690903533002,
"volume_molar": 12.385901057618298,
"formula_full": "Lu2 Ga1 Cu1",
"formula_reduced": "Lu2GaCu",
"formula_anonymous": "ABC2",
"energy": -17.95244075,
"energy_per_atom": -4.4881101875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.95244075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.458000Z",
"spacegroup": 225
},
{
"id": "mp-1065514",
"created_at": "2022-09-04T14:46:53.160672Z",
"structure_string": "Y1 Tl1 Te2\n1.0\n8.301425 -2.233796 0.000000\n8.301425 2.233796 0.000000\n7.700342 0.000000 3.822072\nY Tl Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.762431 0.762431 0.762431 Te\n0.237569 0.237569 0.237569 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Tl",
"Te"
],
"chemical_system": "Te-Tl-Y",
"density": 6.42528093485992,
"density_atomic": 0.02821856820733291,
"volume": 141.75063634024335,
"volume_molar": 21.341057121512918,
"formula_full": "Y1 Tl1 Te2",
"formula_reduced": "YTlTe2",
"formula_anonymous": "ABC2",
"energy": -20.22650762,
"energy_per_atom": -5.056626905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.38250762,
"band_gap": 0.8306000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.529000Z",
"spacegroup": 166
}
]
}