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"id": "mp-559037",
"created_at": "2022-09-04T14:39:11.494604Z",
"structure_string": "Rb6 Nb12 S2 Br34\n1.0\n9.690396 8.912235 0.000000\n-9.690396 8.912235 0.000000\n0.000000 0.215757 9.593443\nRb Nb S Br\n6 12 2 34\ndirect\n0.167973 0.274562 0.832157 Rb\n0.544550 0.455450 0.750000 Rb\n0.274562 0.167973 0.332157 Rb\n0.725438 0.832027 0.667843 Rb\n0.455450 0.544550 0.250000 Rb\n0.832027 0.725438 0.167843 Rb\n0.301369 0.947413 0.738115 Nb\n0.382619 0.760086 0.856373 Nb\n0.803637 0.164250 0.019749 Nb\n0.617381 0.239914 0.143627 Nb\n0.835750 0.196363 0.480251 Nb\n0.164250 0.803637 0.519749 Nb\n0.760086 0.382619 0.356373 Nb\n0.239914 0.617381 0.643627 Nb\n0.947413 0.301369 0.238115 Nb\n0.052587 0.698631 0.761885 Nb\n0.196363 0.835750 0.980251 Nb\n0.698631 0.052587 0.261885 Nb\n0.777443 0.222557 0.250000 S\n0.222557 0.777443 0.750000 S\n0.640716 0.201224 0.880739 Br\n0.434872 0.309443 0.062190 Br\n0.881543 0.118457 0.750000 Br\n0.031127 0.255206 0.476693 Br\n0.489367 0.935008 0.816423 Br\n0.690557 0.565128 0.437810 Br\n0.438223 0.688966 0.604566 Br\n0.144362 0.362913 0.165613 Br\n0.349783 0.900911 0.474627 Br\n0.561777 0.311034 0.395434 Br\n0.362913 0.144362 0.665613 Br\n0.873052 0.009886 0.389506 Br\n0.900911 0.349783 0.974627 Br\n0.009886 0.873052 0.889506 Br\n0.118457 0.881543 0.250000 Br\n0.688966 0.438223 0.104566 Br\n0.064992 0.510633 0.683577 Br\n0.565128 0.690557 0.937810 Br\n0.255206 0.031127 0.976693 Br\n0.099089 0.650217 0.025373 Br\n0.990114 0.126948 0.110494 Br\n0.126948 0.990114 0.610494 Br\n0.650217 0.099089 0.525373 Br\n0.311034 0.561777 0.895434 Br\n0.201224 0.640716 0.380739 Br\n0.510633 0.064992 0.183577 Br\n0.309443 0.434872 0.562190 Br\n0.359284 0.798776 0.119261 Br\n0.968873 0.744794 0.523307 Br\n0.798776 0.359284 0.619261 Br\n0.855638 0.637087 0.834387 Br\n0.744794 0.968873 0.023307 Br\n0.935008 0.489367 0.316423 Br\n0.637087 0.855638 0.334387 Br\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"S",
"Br"
],
"chemical_system": "Br-Nb-Rb-S",
"density": 4.417862098842893,
"density_atomic": 0.0325882553131158,
"volume": 1657.0386932701674,
"volume_molar": 18.4794819548878,
"formula_full": "Rb6 Nb12 S2 Br34",
"formula_reduced": "Rb3Nb6SBr17",
"formula_anonymous": "AB3C6D17",
"energy": -272.41802418,
"energy_per_atom": -5.044778225555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.25602418,
"band_gap": 0.5826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.241000Z",
"spacegroup": 15
}
]
}