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{
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{
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{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.471000Z",
"spacegroup": 148
},
{
"id": "mp-756665",
"created_at": "2022-09-04T14:46:08.614964Z",
"structure_string": "Zr4 Co4 O12\n1.0\n5.033712 -0.000011 -0.001248\n-0.000056 5.414142 0.000156\n0.008860 0.000107 8.396203\nZr Co O\n4 4 12\ndirect\n0.043255 0.930863 0.750055 Zr\n0.456728 0.430865 0.749962 Zr\n0.543272 0.569135 0.250038 Zr\n0.956745 0.069137 0.249945 Zr\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.499999 0.000000 0.500000 Co\n0.168561 0.414243 0.249338 O\n0.331447 0.914240 0.250639 O\n0.668554 0.085761 0.749362 O\n0.831439 0.585757 0.750662 O\n0.195237 0.199608 0.590696 O\n0.196259 0.199337 0.909135 O\n0.304791 0.699579 0.909319 O\n0.303706 0.699371 0.590884 O\n0.696294 0.300628 0.409116 O\n0.695209 0.300422 0.090681 O\n0.803742 0.800664 0.090866 O\n0.804763 0.800391 0.409304 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"Co",
"O"
],
"chemical_system": "Co-O-Zr",
"density": 5.75193460615361,
"density_atomic": 0.08740352452312157,
"volume": 228.8237243191404,
"volume_molar": 6.890043385386494,
"formula_full": "Zr4 Co4 O12",
"formula_reduced": "ZrCoO3",
"formula_anonymous": "ABC3",
"energy": -176.46786755,
"energy_per_atom": -8.8233933775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.67186755,
"band_gap": 1.4273999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.087000Z",
"spacegroup": 62
}
]
}