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{
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{
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{
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"structure_string": "Li12 Fe12 O36\n1.0\n4.279219 7.571809 0.000000\n-4.279219 7.571809 0.000000\n0.000000 1.511485 9.779288\nLi Fe O\n12 12 36\ndirect\n0.994784 0.675498 0.494571 Li\n0.868710 0.868710 0.042311 Li\n0.722017 0.722017 0.926455 Li\n0.675498 0.994784 0.494571 Li\n0.648510 0.648510 0.479139 Li\n0.536331 0.536331 0.040953 Li\n0.436504 0.436504 0.560520 Li\n0.387383 0.387383 0.930672 Li\n0.201228 0.201228 0.039812 Li\n0.227809 0.227809 0.432567 Li\n0.053995 0.053995 0.929188 Li\n0.013531 0.013531 0.513961 Li\n0.918601 0.580304 0.248169 Fe\n0.911484 0.252062 0.251725 Fe\n0.743730 0.081579 0.749843 Fe\n0.750441 0.410196 0.746757 Fe\n0.580304 0.918601 0.248169 Fe\n0.585204 0.248527 0.249843 Fe\n0.410196 0.750441 0.746757 Fe\n0.413476 0.077776 0.747511 Fe\n0.248527 0.585204 0.249843 Fe\n0.252062 0.911484 0.251725 Fe\n0.081579 0.743730 0.749843 Fe\n0.077776 0.413476 0.747511 Fe\n0.982268 0.612993 0.854477 O\n0.940095 0.940095 0.861025 O\n0.947296 0.315150 0.854668 O\n0.881797 0.510138 0.640421 O\n0.888541 0.888541 0.630908 O\n0.841943 0.212211 0.643670 O\n0.819535 0.450986 0.355615 O\n0.774810 0.774810 0.366755 O\n0.781377 0.150456 0.359547 O\n0.648148 0.280994 0.854589 O\n0.729567 0.729567 0.131132 O\n0.719821 0.340852 0.143931 O\n0.607883 0.607883 0.858320 O\n0.612993 0.982268 0.854477 O\n0.674003 0.053630 0.143700 O\n0.551671 0.551671 0.637016 O\n0.549018 0.174932 0.639618 O\n0.510138 0.881797 0.640421 O\n0.486624 0.114667 0.358783 O\n0.450986 0.819535 0.355615 O\n0.443929 0.443929 0.358973 O\n0.315150 0.947296 0.854668 O\n0.385114 0.008052 0.144400 O\n0.395173 0.395173 0.132508 O\n0.280994 0.648148 0.854589 O\n0.275045 0.275045 0.859290 O\n0.340852 0.719821 0.143931 O\n0.212211 0.841943 0.643670 O\n0.219417 0.219417 0.637872 O\n0.174932 0.549018 0.639618 O\n0.150456 0.781377 0.359547 O\n0.111693 0.111693 0.360479 O\n0.114667 0.486624 0.358783 O\n0.053630 0.674003 0.143700 O\n0.061633 0.061633 0.134129 O\n0.008052 0.385114 0.144400 O\n",
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{
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{
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"energy_uncorrected": -109.24010726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0699209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.648000Z",
"spacegroup": 185
},
{
"id": "mp-1184484",
"created_at": "2022-09-04T14:47:23.107415Z",
"structure_string": "Gd1 Si1 O3\n1.0\n3.730327 0.000000 0.000000\n0.000000 3.730327 0.000000\n0.000000 0.000000 3.730327\nGd Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Gd",
"Si",
"O"
],
"chemical_system": "Gd-O-Si",
"density": 7.464244455265322,
"density_atomic": 0.09632284319022778,
"volume": 51.90876675147047,
"volume_molar": 6.2520380011072625,
"formula_full": "Gd1 Si1 O3",
"formula_reduced": "GdSiO3",
"formula_anonymous": "ABC3",
"energy": -48.75779476,
"energy_per_atom": -9.751558952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.69679476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5779426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.254000Z",
"spacegroup": 221
}
]
}