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"id": "mp-17229",
"created_at": "2022-09-04T14:48:09.675657Z",
"structure_string": "Rb2 Be6 Zn2 F18\n1.0\n3.392642 -5.876228 0.000000\n3.392642 5.876228 0.000000\n0.000000 0.000000 9.813901\nRb Be Zn F\n2 6 2 18\ndirect\n0.333333 0.666667 0.500000 Rb\n0.333333 0.666667 0.000000 Rb\n0.876072 0.266733 0.250000 Be\n0.876072 0.609339 0.750000 Be\n0.390661 0.266733 0.750000 Be\n0.733267 0.123928 0.750000 Be\n0.733267 0.609339 0.250000 Be\n0.390661 0.123928 0.250000 Be\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.754128 0.008033 0.619581 F\n0.253905 0.245872 0.619581 F\n0.991967 0.746095 0.619581 F\n0.991967 0.245872 0.380419 F\n0.906726 0.517003 0.250000 F\n0.610277 0.093274 0.250000 F\n0.482997 0.389723 0.250000 F\n0.482997 0.093274 0.750000 F\n0.610277 0.517003 0.750000 F\n0.906726 0.389723 0.750000 F\n0.991967 0.245872 0.119581 F\n0.253905 0.008033 0.380419 F\n0.754128 0.746095 0.380419 F\n0.754128 0.746095 0.119581 F\n0.253905 0.008033 0.119581 F\n0.754128 0.008033 0.880419 F\n0.253905 0.245872 0.880419 F\n0.991967 0.746095 0.880419 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Be",
"Zn",
"F"
],
"chemical_system": "Be-F-Rb-Zn",
"density": 2.961218443747644,
"density_atomic": 0.07155659894970481,
"volume": 391.29864206766507,
"volume_molar": 8.415912506172631,
"formula_full": "Rb2 Be6 Zn2 F18",
"formula_reduced": "RbBe3ZnF9",
"formula_anonymous": "ABC3D9",
"energy": -154.11214975,
"energy_per_atom": -5.504005348214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.79614975,
"band_gap": 6.2767,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001567,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.911000Z",
"spacegroup": 188
}
]
}