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"energy_uncorrected": -201.94948728,
"band_gap": 1.7859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0420223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.665000Z",
"spacegroup": 194
},
{
"id": "mp-17036",
"created_at": "2022-09-04T14:46:25.952327Z",
"structure_string": "Tb8 Si12 Rh4\n1.0\n4.094861 -7.092508 0.000000\n4.094861 7.092508 0.000000\n0.000000 0.000000 7.969855\nTb Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.750000 Tb\n0.507438 0.014875 0.250000 Tb\n0.507438 0.492562 0.250000 Tb\n0.000000 0.000000 0.250000 Tb\n0.985125 0.492562 0.250000 Tb\n0.492562 0.985125 0.750000 Tb\n0.492562 0.507438 0.750000 Tb\n0.014875 0.507438 0.750000 Tb\n0.833270 0.166730 0.499601 Si\n0.833270 0.666541 0.499601 Si\n0.333459 0.166730 0.499601 Si\n0.166730 0.333459 0.500399 Si\n0.333459 0.166730 0.000399 Si\n0.833270 0.166730 0.000399 Si\n0.833270 0.666541 0.000399 Si\n0.166730 0.333459 0.999601 Si\n0.666541 0.833270 0.999601 Si\n0.666541 0.833270 0.500399 Si\n0.166730 0.833270 0.500399 Si\n0.166730 0.833270 0.999601 Si\n0.666667 0.333333 0.529778 Rh\n0.333333 0.666667 0.470222 Rh\n0.666667 0.333333 0.970222 Rh\n0.333333 0.666667 0.029778 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Tb",
"density": 7.245893964040678,
"density_atomic": 0.051843203228632,
"volume": 462.9343579361482,
"volume_molar": 11.616066108882114,
"formula_full": "Tb8 Si12 Rh4",
"formula_reduced": "Tb2Si3Rh",
"formula_anonymous": "AB2C3",
"energy": -153.29121842,
"energy_per_atom": -6.387134100833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.14321842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.107000Z",
"spacegroup": 194
}
]
}