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"id": "mp-580748",
"created_at": "2022-09-04T14:47:05.353898Z",
"structure_string": "Re6 Se8 Cl2\n1.0\n-6.700803 0.000000 0.000000\n-0.447087 -6.733800 0.000000\n3.032140 1.865202 8.499795\nRe Se Cl\n6 8 2\ndirect\n0.105910 0.246007 0.535436 Re\n0.153174 0.626175 0.710497 Re\n0.846826 0.373825 0.289503 Re\n0.228644 0.538714 0.434616 Re\n0.894090 0.753993 0.464564 Re\n0.771356 0.461286 0.565384 Re\n0.176358 0.177118 0.274397 Se\n0.823642 0.822882 0.725603 Se\n0.471297 0.405000 0.684179 Se\n0.280700 0.897544 0.604607 Se\n0.719300 0.102456 0.395393 Se\n0.528703 0.595000 0.315821 Se\n0.968046 0.663040 0.203878 Se\n0.031954 0.336960 0.796122 Se\n0.658048 0.218063 0.026969 Cl\n0.341952 0.781937 0.973031 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Re",
"Se",
"Cl"
],
"chemical_system": "Cl-Re-Se",
"density": 7.879232675241991,
"density_atomic": 0.04171809491226317,
"volume": 383.5266215691155,
"volume_molar": 14.43532062685291,
"formula_full": "Re6 Se8 Cl2",
"formula_reduced": "Re3Se4Cl",
"formula_anonymous": "AB3C4",
"energy": -119.1140447,
"energy_per_atom": -7.44462779375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.1100447,
"band_gap": 1.1641,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.643000Z",
"spacegroup": 2
}
]
}