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{
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"structure_string": "Gd8 B8 O22 F4\n1.0\n2.337119 6.858016 0.000000\n-2.337119 6.858016 0.000000\n0.000000 0.297438 13.825443\nGd B O F\n8 8 22 4\ndirect\n0.460798 0.422070 0.370417 Gd\n0.577930 0.539202 0.129583 Gd\n0.539202 0.577930 0.629583 Gd\n0.422070 0.460798 0.870417 Gd\n0.737481 0.702343 0.370168 Gd\n0.297657 0.262519 0.129832 Gd\n0.262519 0.297657 0.629832 Gd\n0.702343 0.737481 0.870168 Gd\n0.070500 0.115600 0.286174 B\n0.884400 0.929500 0.213826 B\n0.929500 0.884400 0.713826 B\n0.115600 0.070500 0.786174 B\n0.860722 0.948591 0.524082 B\n0.051409 0.139278 0.975918 B\n0.139278 0.051409 0.475918 B\n0.948591 0.860722 0.024082 B\n0.954674 0.220168 0.394531 O\n0.779832 0.045326 0.105469 O\n0.045326 0.779832 0.605469 O\n0.220168 0.954674 0.894531 O\n0.642958 0.008423 0.256709 O\n0.991577 0.357042 0.243291 O\n0.357042 0.991577 0.743291 O\n0.008423 0.642958 0.756709 O\n0.587533 0.253636 0.534162 O\n0.746364 0.412467 0.965838 O\n0.412467 0.746364 0.465838 O\n0.253636 0.587533 0.034162 O\n0.847006 0.152994 0.250000 O\n0.152994 0.847006 0.750000 O\n0.947533 0.823463 0.433880 O\n0.176537 0.052467 0.066120 O\n0.052467 0.176537 0.566120 O\n0.823463 0.947533 0.933880 O\n0.378626 0.818123 0.276154 O\n0.181877 0.621374 0.223846 O\n0.621374 0.181877 0.723846 O\n0.818123 0.378626 0.776154 O\n0.293785 0.244149 0.423605 F\n0.755851 0.706215 0.076395 F\n0.706215 0.755851 0.576395 F\n0.244149 0.293785 0.923605 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Gd",
"B",
"O",
"F"
],
"chemical_system": "B-F-Gd-O",
"density": 6.6410879232647675,
"density_atomic": 0.09476782615331988,
"volume": 443.18838686929894,
"volume_molar": 6.354625830772034,
"formula_full": "Gd8 B8 O22 F4",
"formula_reduced": "Gd4B4O11F2",
"formula_anonymous": "A2B4C4D11",
"energy": -430.5084553,
"energy_per_atom": -10.250201316666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.5464553,
"band_gap": 2.905,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9974749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.474000Z",
"spacegroup": 15
},
{
"id": "mp-973603",
"created_at": "2022-09-04T14:40:26.272059Z",
"structure_string": "Lu2 Zn1 Pd1\n1.0\n0.000000 3.451419 3.451419\n3.451419 0.000000 3.451419\n3.451419 3.451419 0.000000\nLu Zn Pd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Lu\n0.250000 0.250000 0.250000 Lu\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Zn",
"Pd"
],
"chemical_system": "Lu-Pd-Zn",
"density": 10.53657162380188,
"density_atomic": 0.04864485789010304,
"volume": 82.22862957142719,
"volume_molar": 12.379809544525825,
"formula_full": "Lu2 Zn1 Pd1",
"formula_reduced": "Lu2ZnPd",
"formula_anonymous": "ABC2",
"energy": -18.12167263,
"energy_per_atom": -4.5304181575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.12167263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0115079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.924000Z",
"spacegroup": 225
}
]
}