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{
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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:38:26.026000Z",
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},
{
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"structure_string": "Lu16 B48 O96\n1.0\n7.379372 0.000000 0.000000\n0.000000 12.182308 0.000000\n0.000000 0.000000 15.849992\nLu B O\n16 48 96\ndirect\n0.250000 0.911322 0.548729 Lu\n0.750000 0.411322 0.951271 Lu\n0.750000 0.063316 0.826532 Lu\n0.250000 0.510367 0.378978 Lu\n0.750000 0.088678 0.451271 Lu\n0.250000 0.588678 0.048729 Lu\n0.250000 0.236675 0.371671 Lu\n0.750000 0.489633 0.621022 Lu\n0.750000 0.763325 0.628329 Lu\n0.250000 0.989633 0.878978 Lu\n0.250000 0.563316 0.673468 Lu\n0.750000 0.736675 0.128329 Lu\n0.250000 0.936684 0.173468 Lu\n0.250000 0.263325 0.871671 Lu\n0.750000 0.436684 0.326532 Lu\n0.750000 0.010367 0.121022 Lu\n0.576239 0.642153 0.390259 B\n0.570126 0.815686 0.281969 B\n0.423761 0.142153 0.109741 B\n0.929874 0.815686 0.281969 B\n0.421099 0.516140 0.848905 B\n0.076239 0.357847 0.609741 B\n0.426556 0.154030 0.555599 B\n0.926556 0.654030 0.944401 B\n0.070126 0.315686 0.218031 B\n0.941043 0.175516 0.966806 B\n0.078901 0.983860 0.348905 B\n0.070126 0.184314 0.718031 B\n0.921099 0.016140 0.651095 B\n0.431514 0.871585 0.741028 B\n0.926556 0.845970 0.444401 B\n0.578901 0.016140 0.651095 B\n0.429874 0.315686 0.218031 B\n0.423761 0.357847 0.609741 B\n0.426556 0.345970 0.055599 B\n0.923761 0.642153 0.390259 B\n0.568486 0.128415 0.258972 B\n0.558957 0.324484 0.466806 B\n0.421099 0.983860 0.348905 B\n0.073444 0.154030 0.555599 B\n0.573444 0.845970 0.444401 B\n0.573444 0.654030 0.944401 B\n0.078901 0.516140 0.848905 B\n0.068486 0.628415 0.241028 B\n0.058957 0.675516 0.533194 B\n0.921099 0.483860 0.151095 B\n0.441043 0.675516 0.533194 B\n0.429874 0.184314 0.718031 B\n0.431514 0.628415 0.241028 B\n0.441043 0.824484 0.033194 B\n0.931514 0.371585 0.758972 B\n0.578901 0.483860 0.151095 B\n0.073444 0.345970 0.055599 B\n0.576239 0.857847 0.890259 B\n0.068486 0.871585 0.741028 B\n0.941043 0.324484 0.466806 B\n0.929874 0.684314 0.781969 B\n0.076239 0.142153 0.109741 B\n0.570126 0.684314 0.781969 B\n0.558957 0.175516 0.966806 B\n0.931514 0.128415 0.258972 B\n0.923761 0.857847 0.890259 B\n0.568486 0.371585 0.758972 B\n0.058957 0.824484 0.033194 B\n0.045159 0.380828 0.402718 O\n0.926089 0.765388 0.371161 O\n0.454841 0.380828 0.402718 O\n0.476018 0.269607 0.778087 O\n0.526247 0.789138 0.523849 O\n0.932668 0.121185 0.048425 O\n0.062798 0.569353 0.932465 O\n0.567332 0.121185 0.048425 O\n0.426089 0.265388 0.128839 O\n0.473753 0.210862 0.476151 O\n0.535145 0.575789 0.313938 O\n0.250000 0.455210 0.843148 O\n0.067332 0.621185 0.451575 O\n0.431308 0.600376 0.781854 O\n0.250000 0.396608 0.577702 O\n0.523982 0.730393 0.221913 O\n0.023982 0.269607 0.778087 O\n0.973753 0.710862 0.023849 O\n0.931308 0.100376 0.718146 O\n0.035145 0.075789 0.186062 O\n0.073911 0.234612 0.628839 O\n0.976018 0.769607 0.721913 O\n0.432668 0.621185 0.451575 O\n0.562798 0.430647 0.067535 O\n0.068692 0.600376 0.781854 O\n0.750000 0.900772 0.452065 O\n0.062798 0.930647 0.432465 O\n0.473753 0.289138 0.976151 O\n0.750000 0.360480 0.723913 O\n0.426089 0.234612 0.628839 O\n0.045159 0.119172 0.902718 O\n0.750000 0.640529 0.754374 O\n0.523982 0.769607 0.721913 O\n0.573911 0.734612 0.871161 O\n0.250000 0.044790 0.343148 O\n0.954841 0.619172 0.597282 O\n0.937202 0.069353 0.567535 O\n0.932668 0.378815 0.548425 O\n0.568147 0.064136 0.337661 O\n0.250000 0.103392 0.077702 O\n0.068147 0.564136 0.162339 O\n0.568692 0.399624 0.218146 O\n0.035145 0.424211 0.686062 O\n0.026247 0.210862 0.476151 O\n0.250000 0.099228 0.547935 O\n0.931853 0.064136 0.337661 O\n0.964855 0.924211 0.813938 O\n0.068692 0.899624 0.281854 O\n0.454841 0.119172 0.902718 O\n0.954841 0.880828 0.097282 O\n0.562798 0.069353 0.567535 O\n0.750000 0.305031 0.431797 O\n0.431853 0.935864 0.662339 O\n0.068147 0.935864 0.662339 O\n0.976018 0.730393 0.221913 O\n0.026247 0.289138 0.976151 O\n0.931853 0.435864 0.837661 O\n0.250000 0.639520 0.276087 O\n0.750000 0.139520 0.223913 O\n0.931308 0.399624 0.218146 O\n0.545159 0.619172 0.597282 O\n0.250000 0.694969 0.568203 O\n0.568147 0.435864 0.837661 O\n0.964855 0.575789 0.313938 O\n0.750000 0.544790 0.156852 O\n0.250000 0.140529 0.745626 O\n0.750000 0.603392 0.422298 O\n0.535145 0.924211 0.813938 O\n0.464855 0.424211 0.686062 O\n0.437202 0.930647 0.432465 O\n0.250000 0.400772 0.047935 O\n0.568692 0.100376 0.718146 O\n0.023982 0.230393 0.278087 O\n0.476018 0.230393 0.278087 O\n0.926089 0.734612 0.871161 O\n0.750000 0.859471 0.254374 O\n0.437202 0.569353 0.932465 O\n0.567332 0.378815 0.548425 O\n0.250000 0.805031 0.068203 O\n0.431853 0.564136 0.162339 O\n0.432668 0.878815 0.951575 O\n0.526247 0.710862 0.023849 O\n0.573911 0.765388 0.371161 O\n0.750000 0.194969 0.931797 O\n0.750000 0.599228 0.952065 O\n0.545159 0.880828 0.097282 O\n0.073911 0.265388 0.128839 O\n0.067332 0.878815 0.951575 O\n0.750000 0.955210 0.656852 O\n0.937202 0.430647 0.067535 O\n0.250000 0.359471 0.245626 O\n0.750000 0.896608 0.922298 O\n0.464855 0.075789 0.186062 O\n0.973753 0.789138 0.523849 O\n0.250000 0.860480 0.776087 O\n0.431308 0.899624 0.281854 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Lu",
"B",
"O"
],
"chemical_system": "B-Lu-O",
"density": 5.657199269836704,
"density_atomic": 0.11229022599509812,
"volume": 1424.8791342443694,
"volume_molar": 5.363014195254081,
"formula_full": "Lu16 B48 O96",
"formula_reduced": "Lu(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1379.97712662,
"energy_per_atom": -8.624857041375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1314.0251266199998,
"band_gap": 5.7476,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0095322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.756000Z",
"spacegroup": 62
}
]
}