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"id": "mp-541819",
"created_at": "2022-09-04T14:45:55.277134Z",
"structure_string": "Rb4 Hg2 B18 Se18\n1.0\n9.974288 0.000000 0.000000\n-4.761786 9.639108 0.000000\n-0.124615 -2.284697 11.084736\nRb Hg B Se\n4 2 18 18\ndirect\n0.791542 0.174355 0.001590 Rb\n0.208458 0.825645 0.998410 Rb\n0.175505 0.344155 0.504242 Rb\n0.824495 0.655845 0.495758 Rb\n0.325260 0.318493 0.074700 Hg\n0.674740 0.681507 0.925300 Hg\n0.515708 0.163287 0.551780 B\n0.484292 0.836713 0.448220 B\n0.662111 0.120013 0.586389 B\n0.337889 0.879987 0.413611 B\n0.486065 0.042111 0.647951 B\n0.513935 0.957889 0.352049 B\n0.339070 0.008273 0.538580 B\n0.660930 0.991727 0.461420 B\n0.423541 0.064044 0.406341 B\n0.576459 0.935956 0.593659 B\n0.621218 0.132027 0.436149 B\n0.378782 0.867973 0.563851 B\n0.751159 0.414860 0.713996 B\n0.248841 0.585140 0.286004 B\n0.251382 0.086821 0.779549 B\n0.748618 0.913179 0.220451 B\n0.569964 0.284423 0.260696 B\n0.430036 0.715577 0.739304 B\n0.556392 0.362405 0.626819 Se\n0.443608 0.637595 0.373181 Se\n0.838893 0.279767 0.694249 Se\n0.161107 0.720233 0.305751 Se\n0.447349 0.094696 0.819328 Se\n0.552651 0.905304 0.180672 Se\n0.163350 0.028547 0.609554 Se\n0.836650 0.971453 0.390446 Se\n0.363249 0.157044 0.290129 Se\n0.636751 0.842956 0.709871 Se\n0.743956 0.287227 0.347927 Se\n0.256044 0.712773 0.652073 Se\n0.868914 0.601250 0.813924 Se\n0.131086 0.398750 0.186076 Se\n0.129910 0.121801 0.900960 Se\n0.870090 0.878199 0.099040 Se\n0.607965 0.406782 0.144532 Se\n0.392035 0.593218 0.855468 Se\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"B",
"Se"
],
"chemical_system": "B-Hg-Rb-Se",
"density": 3.6755293863119607,
"density_atomic": 0.039409886666396075,
"volume": 1065.7224253276643,
"volume_molar": 15.280786800980438,
"formula_full": "Rb4 Hg2 B18 Se18",
"formula_reduced": "Rb2Hg(BSe)9",
"formula_anonymous": "AB2C9D9",
"energy": -214.37444546,
"energy_per_atom": -5.104153463333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.87844546,
"band_gap": 1.8297,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.192000Z",
"spacegroup": 2
}
]
}