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"id": "mp-1039650",
"created_at": "2022-09-04T14:42:45.140736Z",
"structure_string": "Rb1 Hf1 Mg30 O31\n1.0\n8.733240 0.000000 0.000000\n0.000000 8.733240 0.000000\n0.000000 0.000000 8.608691\nRb Hf Mg O\n1 1 30 31\ndirect\n0.000000 0.000000 0.019239 Rb\n0.500000 0.500000 0.999492 Hf\n0.500000 0.000000 0.998193 Mg\n0.000000 0.500000 0.998193 Mg\n0.000000 0.000000 0.490079 Mg\n0.500000 0.000000 0.502251 Mg\n0.000000 0.500000 0.502251 Mg\n0.500000 0.500000 0.500266 Mg\n0.245402 0.245402 0.999649 Mg\n0.754598 0.245402 0.999649 Mg\n0.245402 0.754598 0.999649 Mg\n0.754598 0.754598 0.999649 Mg\n0.248198 0.248198 0.500426 Mg\n0.751802 0.248198 0.500426 Mg\n0.248198 0.751802 0.500426 Mg\n0.751802 0.751802 0.500426 Mg\n0.258363 0.000000 0.256096 Mg\n0.741637 0.000000 0.256096 Mg\n0.244622 0.500000 0.256402 Mg\n0.755378 0.500000 0.256402 Mg\n0.249443 0.000000 0.747123 Mg\n0.750557 0.000000 0.747123 Mg\n0.242602 0.500000 0.743550 Mg\n0.757398 0.500000 0.743550 Mg\n0.000000 0.258363 0.256096 Mg\n0.500000 0.244622 0.256402 Mg\n0.000000 0.741637 0.256096 Mg\n0.500000 0.755378 0.256402 Mg\n0.000000 0.249443 0.747123 Mg\n0.500000 0.242602 0.743550 Mg\n0.000000 0.750557 0.747123 Mg\n0.500000 0.757398 0.743550 Mg\n0.500000 0.000000 0.254457 O\n0.000000 0.500000 0.254457 O\n0.500000 0.500000 0.246575 O\n0.000000 0.000000 0.723922 O\n0.500000 0.000000 0.746452 O\n0.000000 0.500000 0.746452 O\n0.500000 0.500000 0.753283 O\n0.252741 0.252741 0.248204 O\n0.747259 0.252741 0.248204 O\n0.252741 0.747259 0.248204 O\n0.747259 0.747259 0.248204 O\n0.250871 0.250871 0.751582 O\n0.749129 0.250871 0.751582 O\n0.250871 0.749129 0.751582 O\n0.749129 0.749129 0.751582 O\n0.279315 0.000000 0.999082 O\n0.720685 0.000000 0.999082 O\n0.259057 0.500000 0.999960 O\n0.740943 0.500000 0.999960 O\n0.258486 0.000000 0.501585 O\n0.741514 0.000000 0.501585 O\n0.252921 0.500000 0.499952 O\n0.747079 0.500000 0.499952 O\n0.000000 0.279315 0.999082 O\n0.500000 0.259057 0.999960 O\n0.000000 0.720685 0.999082 O\n0.500000 0.740943 0.999960 O\n0.000000 0.258486 0.501585 O\n0.500000 0.252921 0.499952 O\n0.000000 0.741514 0.501585 O\n0.500000 0.747079 0.499952 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Rb",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Rb",
"density": 3.7660137489405354,
"density_atomic": 0.09595169243100567,
"volume": 656.5803937778411,
"volume_molar": 6.276221510454582,
"formula_full": "Rb1 Hf1 Mg30 O31",
"formula_reduced": "RbHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -393.12191652,
"energy_per_atom": -6.240030420952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.82491652,
"band_gap": 0.0197000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.935000Z",
"spacegroup": 99
}
]
}