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"id": "mp-1203307",
"created_at": "2022-09-04T14:41:20.517141Z",
"structure_string": "Rb24 U8 Cu48 S60\n1.0\n-9.473791 -9.473791 9.473791\n-9.473791 9.473791 -9.473791\n9.473791 -9.473791 -9.473791\nRb U Cu S\n24 8 48 60\ndirect\n0.091963 0.841963 0.183927 Rb\n0.408037 0.091963 0.250000 Rb\n0.841963 0.658037 0.250000 Rb\n0.658037 0.408037 0.316073 Rb\n0.183927 0.091963 0.841963 Rb\n0.250000 0.408037 0.091963 Rb\n0.250000 0.841963 0.658037 Rb\n0.316073 0.658037 0.408037 Rb\n0.841963 0.183927 0.091963 Rb\n0.091963 0.250000 0.408037 Rb\n0.658037 0.250000 0.841963 Rb\n0.408037 0.316073 0.658037 Rb\n0.908037 0.158037 0.816073 Rb\n0.591963 0.908037 0.750000 Rb\n0.158037 0.341963 0.750000 Rb\n0.341963 0.591963 0.683927 Rb\n0.816073 0.908037 0.158037 Rb\n0.750000 0.591963 0.908037 Rb\n0.750000 0.158037 0.341963 Rb\n0.683927 0.341963 0.591963 Rb\n0.158037 0.816073 0.908037 Rb\n0.908037 0.750000 0.591963 Rb\n0.341963 0.750000 0.158037 Rb\n0.591963 0.683927 0.341963 Rb\n-0.000000 0.500000 -0.000000 U\n0.500000 -0.000000 -0.000000 U\n-0.000000 -0.000000 0.500000 U\n0.500000 0.500000 0.500000 U\n-0.000000 0.500000 0.500000 U\n0.500000 -0.000000 0.500000 U\n0.500000 0.500000 -0.000000 U\n-0.000000 -0.000000 -0.000000 U\n0.135039 0.566885 0.915959 Cu\n0.364961 0.780920 0.931846 Cu\n0.849074 0.933115 0.568154 Cu\n0.650926 0.719080 0.584041 Cu\n0.915959 0.135039 0.566885 Cu\n0.931846 0.364961 0.780920 Cu\n0.568154 0.849074 0.933115 Cu\n0.584041 0.650926 0.719080 Cu\n0.566885 0.915959 0.135039 Cu\n0.780920 0.931846 0.364961 Cu\n0.933115 0.568154 0.849074 Cu\n0.719080 0.584041 0.650926 Cu\n0.864961 0.433115 0.084041 Cu\n0.635039 0.219080 0.068154 Cu\n0.150926 0.066885 0.431846 Cu\n0.349074 0.280920 0.415959 Cu\n0.084041 0.864961 0.433115 Cu\n0.068154 0.635039 0.219080 Cu\n0.431846 0.150926 0.066885 Cu\n0.415959 0.349074 0.280920 Cu\n0.433115 0.084041 0.864961 Cu\n0.219080 0.068154 0.635039 Cu\n0.066885 0.431846 0.150926 Cu\n0.280920 0.415959 0.349074 Cu\n0.066885 0.635039 0.415959 Cu\n0.280920 0.864961 0.431846 Cu\n0.433115 0.349074 0.068154 Cu\n0.219080 0.150926 0.084041 Cu\n0.635039 0.415959 0.066885 Cu\n0.864961 0.431846 0.280920 Cu\n0.349074 0.068154 0.433115 Cu\n0.150926 0.084041 0.219080 Cu\n0.415959 0.066885 0.635039 Cu\n0.431846 0.280920 0.864961 Cu\n0.068154 0.433115 0.349074 Cu\n0.084041 0.219080 0.150926 Cu\n0.933115 0.364961 0.584041 Cu\n0.719080 0.135039 0.568154 Cu\n0.566885 0.650926 0.931846 Cu\n0.780920 0.849074 0.915959 Cu\n0.364961 0.584041 0.933115 Cu\n0.135039 0.568154 0.719080 Cu\n0.650926 0.931846 0.566885 Cu\n0.849074 0.915959 0.780920 Cu\n0.584041 0.933115 0.364961 Cu\n0.568154 0.719080 0.135039 Cu\n0.931846 0.566885 0.650926 Cu\n0.915959 0.780920 0.849074 Cu\n0.838974 0.420577 0.829264 S\n0.661026 0.990290 0.081603 S\n0.908687 0.079423 0.418397 S\n0.591313 0.509710 0.670736 S\n0.829264 0.838974 0.420577 S\n0.081603 0.661026 0.990290 S\n0.418397 0.908687 0.079423 S\n0.670736 0.591313 0.509710 S\n0.420577 0.829264 0.838974 S\n0.990290 0.081603 0.661026 S\n0.079423 0.418397 0.908687 S\n0.509710 0.670736 0.591313 S\n0.161026 0.579423 0.170736 S\n0.338974 0.009710 0.918397 S\n0.091313 0.920577 0.581603 S\n0.408687 0.490290 0.329264 S\n0.170736 0.161026 0.579423 S\n0.918397 0.338974 0.009710 S\n0.581603 0.091313 0.920577 S\n0.329264 0.408687 0.490290 S\n0.579423 0.170736 0.161026 S\n0.009710 0.918397 0.338974 S\n0.920577 0.581603 0.091313 S\n0.490290 0.329264 0.408687 S\n0.920577 0.338974 0.329264 S\n0.490290 0.161026 0.581603 S\n0.579423 0.408687 0.918397 S\n0.009710 0.091313 0.170736 S\n0.338974 0.329264 0.920577 S\n0.161026 0.581603 0.490290 S\n0.408687 0.918397 0.579423 S\n0.091313 0.170736 0.009710 S\n0.329264 0.920577 0.338974 S\n0.581603 0.490290 0.161026 S\n0.918397 0.579423 0.408687 S\n0.170736 0.009710 0.091313 S\n0.079423 0.661026 0.670736 S\n0.509710 0.838974 0.418397 S\n0.420577 0.591313 0.081603 S\n0.990290 0.908687 0.829264 S\n0.661026 0.670736 0.079423 S\n0.838974 0.418397 0.509710 S\n0.591313 0.081603 0.420577 S\n0.908687 0.829264 0.990290 S\n0.670736 0.079423 0.661026 S\n0.418397 0.509710 0.838974 S\n0.081603 0.420577 0.591313 S\n0.829264 0.990290 0.908687 S\n0.250000 0.125000 0.375000 S\n0.750000 0.375000 0.125000 S\n0.375000 0.250000 0.125000 S\n0.125000 0.750000 0.375000 S\n0.125000 0.375000 0.250000 S\n0.375000 0.125000 0.750000 S\n0.750000 0.875000 0.625000 S\n0.250000 0.625000 0.875000 S\n0.625000 0.750000 0.875000 S\n0.875000 0.250000 0.625000 S\n0.875000 0.625000 0.750000 S\n0.625000 0.875000 0.250000 S\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Rb",
"U",
"Cu",
"S"
],
"chemical_system": "Cu-Rb-S-U",
"density": 4.359614438962931,
"density_atomic": 0.04116201680125745,
"volume": 3401.1938889185612,
"volume_molar": 14.630334536513843,
"formula_full": "Rb24 U8 Cu48 S60",
"formula_reduced": "Rb6U2(Cu4S5)3",
"formula_anonymous": "A2B6C12D15",
"energy": -706.56983164,
"energy_per_atom": -5.046927368857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -676.38983164,
"band_gap": 0.4758,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.288000Z",
"spacegroup": 230
}
]
}