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{
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{
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{
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{
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"structure_string": "Ba1 Li1 Zr1 O3\n1.0\n4.440592 -0.290769 -0.290769\n-0.290769 4.440592 0.290769\n-0.290769 0.290769 4.440592\nBa Li Zr O\n1 1 1 3\ndirect\n0.080102 0.919898 0.919898 Ba\n0.754508 0.245492 0.245492 Li\n0.471516 0.528484 0.528484 Zr\n0.484488 0.025100 0.515512 O\n0.484488 0.515512 0.025100 O\n0.974900 0.515512 0.515512 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
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"Li",
"Zr",
"O"
],
"chemical_system": "Ba-Li-O-Zr",
"density": 5.443021509810153,
"density_atomic": 0.0693751848277903,
"volume": 86.4862560711553,
"volume_molar": 8.680540131098363,
"formula_full": "Ba1 Li1 Zr1 O3",
"formula_reduced": "BaLiZrO3",
"formula_anonymous": "ABCD3",
"energy": -43.64008071,
"energy_per_atom": -7.273346785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -41.57908071,
"band_gap": 0.0,
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"total_magnetization": 0.0001995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.453000Z",
"spacegroup": 160
},
{
"id": "mp-1207693",
"created_at": "2022-09-04T14:41:50.745287Z",
"structure_string": "Yb12 Al12 Cr8 O48\n1.0\n-6.075163 6.075163 6.075163\n6.075163 -6.075163 6.075163\n6.075163 6.075163 -6.075163\nYb Al Cr O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Yb\n0.750000 0.625000 0.875000 Yb\n0.750000 0.125000 0.375000 Yb\n0.125000 0.250000 0.375000 Yb\n0.375000 0.750000 0.125000 Yb\n0.250000 0.875000 0.625000 Yb\n0.875000 0.750000 0.625000 Yb\n0.625000 0.250000 0.875000 Yb\n0.375000 0.125000 0.250000 Yb\n0.625000 0.875000 0.750000 Yb\n0.125000 0.375000 0.750000 Yb\n0.875000 0.625000 0.250000 Yb\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.483059 0.384327 0.302932 O\n0.516941 0.615673 0.697068 O\n0.581395 0.180127 0.197068 O\n0.918605 0.115673 0.598732 O\n0.302932 0.483059 0.384327 O\n0.319873 0.918605 0.302932 O\n0.418605 0.819873 0.802932 O\n0.081395 0.884327 0.401268 O\n0.697068 0.516941 0.615673 O\n0.680127 0.081395 0.697068 O\n0.016941 0.319873 0.901268 O\n0.197068 0.581395 0.180127 O\n0.115673 0.016941 0.197068 O\n0.983059 0.680127 0.098732 O\n0.802932 0.418605 0.819873 O\n0.884327 0.983059 0.802932 O\n0.598732 0.918605 0.115673 O\n0.180127 0.483059 0.598732 O\n0.401268 0.081395 0.884327 O\n0.819873 0.516941 0.401268 O\n0.901268 0.016941 0.319873 O\n0.384327 0.581395 0.901268 O\n0.098732 0.983059 0.680127 O\n0.615673 0.418605 0.098732 O\n0.384327 0.302932 0.483059 O\n0.581395 0.901268 0.384327 O\n0.615673 0.697068 0.516941 O\n0.418605 0.098732 0.615673 O\n0.115673 0.598732 0.918605 O\n0.016941 0.197068 0.115673 O\n0.884327 0.401268 0.081395 O\n0.983059 0.802932 0.884327 O\n0.319873 0.901268 0.016941 O\n0.918605 0.302932 0.319873 O\n0.680127 0.098732 0.983059 O\n0.081395 0.697068 0.680127 O\n0.180127 0.197068 0.581395 O\n0.483059 0.598732 0.180127 O\n0.819873 0.802932 0.418605 O\n0.516941 0.401268 0.819873 O\n0.302932 0.319873 0.918605 O\n0.697068 0.680127 0.081395 O\n0.197068 0.115673 0.016941 O\n0.802932 0.884327 0.983059 O\n0.901268 0.384327 0.581395 O\n0.098732 0.615673 0.418605 O\n0.598732 0.180127 0.483059 O\n0.401268 0.819873 0.516941 O\n",
"nsites": 80,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Al-Cr-O-Yb",
"density": 6.636014878135036,
"density_atomic": 0.08919822070280006,
"volume": 896.8788768393973,
"volume_molar": 6.7514135512469435,
"formula_full": "Yb12 Al12 Cr8 O48",
"formula_reduced": "Yb3Al3Cr2O12",
"formula_anonymous": "A2B3C3D12",
"energy": -622.68611892,
"energy_per_atom": -7.7835764865,
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"energy_uncorrected": -573.71811892,
"band_gap": 0.0,
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"total_magnetization": 11.9992892,
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"updated_at": "2021-11-28T01:35:38.094000Z",
"spacegroup": 230
}
]
}