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{
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{
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"id": "mp-1208377",
"created_at": "2022-09-04T14:41:26.376011Z",
"structure_string": "Ta8 Cr2 Se16\n1.0\n3.448277 -5.972590 0.000000\n3.448277 5.972590 0.000000\n0.000000 0.000000 12.674745\nTa Cr Se\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.504707 0.009414 0.250000 Ta\n0.495293 0.990586 0.750000 Ta\n0.990586 0.495293 0.250000 Ta\n0.009414 0.504707 0.750000 Ta\n0.504707 0.495293 0.250000 Ta\n0.495293 0.504707 0.750000 Ta\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.615115 Se\n0.666667 0.333333 0.384885 Se\n0.666667 0.333333 0.115115 Se\n0.333333 0.666667 0.884885 Se\n0.166174 0.332348 0.116924 Se\n0.833826 0.667652 0.883076 Se\n0.667652 0.833826 0.116924 Se\n0.833826 0.667652 0.616924 Se\n0.332348 0.166174 0.883076 Se\n0.166174 0.332348 0.383076 Se\n0.166174 0.833826 0.116924 Se\n0.332348 0.166174 0.616924 Se\n0.833826 0.166174 0.883076 Se\n0.667652 0.833826 0.383076 Se\n0.833826 0.166174 0.616924 Se\n0.166174 0.833826 0.383076 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"Se"
],
"chemical_system": "Cr-Se-Ta",
"density": 8.953306065616795,
"density_atomic": 0.049801138755206885,
"volume": 522.0764153165395,
"volume_molar": 12.092375617355467,
"formula_full": "Ta8 Cr2 Se16",
"formula_reduced": "Ta4CrSe8",
"formula_anonymous": "AB4C8",
"energy": -197.94216204,
"energy_per_atom": -7.613160078461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.39016204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3168017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.468000Z",
"spacegroup": 194
}
]
}