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"O"
],
"chemical_system": "Bi-Cu-Mg-O",
"density": 4.338350544084041,
"density_atomic": 0.0962304036911254,
"volume": 332.5352359812569,
"volume_molar": 6.258043746059205,
"formula_full": "Mg14 Cu1 Bi1 O16",
"formula_reduced": "Mg14CuBiO16",
"formula_anonymous": "ABC14D16",
"energy": -196.05740794,
"energy_per_atom": -6.126793998125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -185.06540794,
"band_gap": 2.3633999999999995,
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"updated_at": "2021-11-28T01:36:46.513000Z",
"spacegroup": 47
},
{
"id": "mp-1040099",
"created_at": "2022-09-04T14:45:08.281717Z",
"structure_string": "Li1 Mg30 B1 O32\n1.0\n8.541093 0.000000 0.000000\n0.000000 8.541093 0.000000\n0.000000 0.000000 8.405618\nLi Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254535 0.000000 0.253844 Mg\n0.254535 0.000000 0.746156 Mg\n0.745465 0.000000 0.253844 Mg\n0.745465 0.000000 0.746156 Mg\n0.250347 0.500000 0.249486 Mg\n0.250347 0.500000 0.750514 Mg\n0.749653 0.500000 0.249486 Mg\n0.749653 0.500000 0.750514 Mg\n0.000000 0.254535 0.253844 Mg\n0.000000 0.254535 0.746156 Mg\n0.500000 0.250347 0.249486 Mg\n0.500000 0.250347 0.750514 Mg\n0.000000 0.745465 0.253844 Mg\n0.000000 0.745465 0.746156 Mg\n0.500000 0.749653 0.249486 Mg\n0.500000 0.749653 0.750514 Mg\n0.245655 0.245655 0.000000 Mg\n0.248475 0.248475 0.500000 Mg\n0.754345 0.245655 0.000000 Mg\n0.751525 0.248475 0.500000 Mg\n0.245655 0.754345 0.000000 Mg\n0.248475 0.751525 0.500000 Mg\n0.754345 0.754345 0.000000 Mg\n0.751525 0.751525 0.500000 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.246037 0.000000 O\n0.000000 0.260073 0.500000 O\n0.500000 0.249661 0.000000 O\n0.500000 0.251386 0.500000 O\n0.000000 0.753963 0.000000 O\n0.000000 0.739927 0.500000 O\n0.500000 0.750339 0.000000 O\n0.500000 0.748614 0.500000 O\n0.247463 0.247463 0.250102 O\n0.247463 0.247463 0.749898 O\n0.752537 0.247463 0.250102 O\n0.752537 0.247463 0.749898 O\n0.247463 0.752537 0.250102 O\n0.247463 0.752537 0.749898 O\n0.752537 0.752537 0.250102 O\n0.752537 0.752537 0.749898 O\n0.000000 0.000000 0.333407 O\n0.000000 0.000000 0.666593 O\n0.500000 0.000000 0.248128 O\n0.500000 0.000000 0.751872 O\n0.000000 0.500000 0.248128 O\n0.000000 0.500000 0.751872 O\n0.500000 0.500000 0.249348 O\n0.500000 0.500000 0.750652 O\n0.246037 0.000000 0.000000 O\n0.260073 0.000000 0.500000 O\n0.753963 0.000000 0.000000 O\n0.739927 0.000000 0.500000 O\n0.249661 0.500000 0.000000 O\n0.251386 0.500000 0.500000 O\n0.750339 0.500000 0.000000 O\n0.748614 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mg",
"B",
"O"
],
"chemical_system": "B-Li-Mg-O",
"density": 3.4090851320801407,
"density_atomic": 0.10437186005396926,
"volume": 613.1920995458592,
"volume_molar": 5.769889275601713,
"formula_full": "Li1 Mg30 B1 O32",
"formula_reduced": "LiMg30BO32",
"formula_anonymous": "ABC30D32",
"energy": -405.09199406,
"energy_per_atom": -6.3295624071875,
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"energy_uncorrected": -383.10799406,
"band_gap": 4.2494,
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"total_magnetization": 0.0003003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.359000Z",
"spacegroup": 123
}
]
}