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{
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"structure_string": "La2 Ti2 Zn2 Cr2 O12\n1.0\n5.564686 0.000000 0.000000\n0.000000 5.371624 0.000000\n0.000000 5.359652 7.724779\nLa Ti Zn Cr O\n2 2 2 2 12\ndirect\n0.204573 0.738524 0.251693 La\n0.795427 0.738524 0.751693 La\n0.274297 0.495358 0.004285 Ti\n0.725703 0.495358 0.504285 Ti\n0.767795 0.250386 0.252247 Zn\n0.232205 0.250386 0.752247 Zn\n0.254484 0.999267 0.500834 Cr\n0.745516 0.999267 0.000834 Cr\n0.725039 0.178212 0.745726 O\n0.460621 0.741393 0.043885 O\n0.471535 0.337365 0.448823 O\n0.944134 0.633740 0.056447 O\n0.945223 0.249131 0.444829 O\n0.229416 0.876625 0.751234 O\n0.274961 0.178212 0.245726 O\n0.539379 0.741393 0.543885 O\n0.528465 0.337365 0.948823 O\n0.055866 0.633740 0.556447 O\n0.054777 0.249131 0.944829 O\n0.770584 0.876625 0.251234 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ti",
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Ti-Zn",
"density": 5.755666167344334,
"density_atomic": 0.08661590817437613,
"volume": 230.90446572165212,
"volume_molar": 6.952695973441921,
"formula_full": "La2 Ti2 Zn2 Cr2 O12",
"formula_reduced": "LaTiZnCrO6",
"formula_anonymous": "ABCDE6",
"energy": -165.55765196,
"energy_per_atom": -8.277882598,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.31565196,
"band_gap": 2.3718999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0054375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.859000Z",
"spacegroup": 7
},
{
"id": "mp-1521285",
"created_at": "2022-09-04T14:39:34.734596Z",
"structure_string": "Ca4 Tb4 Eu4 V4 O24\n1.0\n9.326884 0.000000 0.000000\n0.000000 8.958350 0.000000\n0.000000 0.000000 9.140992\nCa Tb Eu V O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.747329 0.755225 0.746868 Tb\n0.252671 0.244775 0.746868 Tb\n0.252671 0.755225 0.253132 Tb\n0.747329 0.244775 0.253132 Tb\n0.000000 0.500000 0.500000 Eu\n0.500000 -0.000000 0.500000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.000000 0.500000 -0.000000 Eu\n0.251152 0.246905 0.251936 V\n0.748848 0.753095 0.251936 V\n0.748848 0.246905 0.748064 V\n0.251152 0.753095 0.748064 V\n0.019479 0.209131 0.285242 O\n0.980521 0.790869 0.285242 O\n0.980521 0.209131 0.714758 O\n0.019479 0.790869 0.714758 O\n0.285824 0.019318 0.208815 O\n0.285824 0.980682 0.791185 O\n0.714176 0.980682 0.208815 O\n0.714176 0.019318 0.791185 O\n0.208663 0.285239 0.019304 O\n0.791337 0.285239 0.980696 O\n0.208663 0.714761 0.980696 O\n0.791337 0.714761 0.019304 O\n0.480470 0.290458 0.215787 O\n0.519530 0.709542 0.215787 O\n0.519530 0.290458 0.784213 O\n0.480470 0.709542 0.784213 O\n0.215345 0.481000 0.290240 O\n0.215345 0.519000 0.709760 O\n0.784655 0.519000 0.290240 O\n0.784655 0.481000 0.709760 O\n0.291989 0.214673 0.480417 O\n0.708011 0.214673 0.519583 O\n0.291989 0.785327 0.519583 O\n0.708011 0.785327 0.480417 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Eu",
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"O"
],
"chemical_system": "Ca-Eu-O-Tb-V",
"density": 4.330099379657591,
"density_atomic": 0.05237234991617012,
"volume": 763.7617953753471,
"volume_molar": 11.498702597151643,
"formula_full": "Ca4 Tb4 Eu4 V4 O24",
"formula_reduced": "CaTbEuVO6",
"formula_anonymous": "ABCDE6",
"energy": -313.88892581,
"energy_per_atom": -7.84722314525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.60092581,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.4357474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.420000Z",
"spacegroup": 16
}
]
}