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{
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"updated_at": "2021-11-28T01:35:11.677000Z",
"spacegroup": 216
},
{
"id": "mp-1048901",
"created_at": "2022-09-04T14:40:59.460488Z",
"structure_string": "Ca2 La2 Cr2 Ni2 O12\n1.0\n5.470146 -0.001423 0.004694\n-0.001440 5.549128 -0.000197\n-0.001957 -0.000268 7.650363\nCa La Cr Ni O\n2 2 2 2 12\ndirect\n0.488911 0.453162 0.750222 Ca\n0.989023 0.046889 0.250317 Ca\n0.008501 0.963417 0.749005 La\n0.508651 0.536505 0.249160 La\n0.001297 0.498814 0.998993 Cr\n0.501291 0.001140 0.498955 Cr\n0.000867 0.500180 0.500446 Ni\n0.500843 0.999886 0.000437 Ni\n0.071363 0.479269 0.236812 O\n0.571449 0.020832 0.736715 O\n0.204657 0.222002 0.959053 O\n0.704517 0.277894 0.459126 O\n0.226227 0.205116 0.539183 O\n0.726438 0.294935 0.039225 O\n0.276710 0.697893 0.957717 O\n0.776886 0.802138 0.457705 O\n0.302035 0.720581 0.544651 O\n0.801871 0.779439 0.044769 O\n0.419172 0.982535 0.263789 O\n0.919285 0.517372 0.763717 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"La",
"Cr",
"Ni",
"O"
],
"chemical_system": "Ca-Cr-La-Ni-O",
"density": 5.5155455186942905,
"density_atomic": 0.08612400692656187,
"volume": 232.22328725431973,
"volume_molar": 6.992406617977136,
"formula_full": "Ca2 La2 Cr2 Ni2 O12",
"formula_reduced": "CaLaCrNiO6",
"formula_anonymous": "ABCDE6",
"energy": -155.02550224,
"energy_per_atom": -7.751275112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -137.70150224,
"band_gap": 0.6463000000000001,
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"updated_at": "2021-11-28T01:35:09.539000Z",
"spacegroup": 7
},
{
"id": "mp-1517448",
"created_at": "2022-09-04T14:41:04.510965Z",
"structure_string": "Ba1 Sr1 Tb1 Se1 O6\n1.0\n-0.000000 -4.184161 -4.184161\n4.184161 0.000000 -4.184161\n4.184161 -4.184161 0.000000\nBa Sr Tb Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Se\n0.766127 0.233873 0.233873 O\n0.233873 0.766127 0.766127 O\n0.766127 0.233873 0.766127 O\n0.233873 0.766127 0.233873 O\n0.766127 0.766127 0.233873 O\n0.233873 0.233873 0.766127 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Tb",
"Se",
"O"
],
"chemical_system": "Ba-O-Se-Sr-Tb",
"density": 6.333921570668471,
"density_atomic": 0.06825663009383016,
"volume": 146.5059143156251,
"volume_molar": 8.822792381811935,
"formula_full": "Ba1 Sr1 Tb1 Se1 O6",
"formula_reduced": "BaSrTbSeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.98933951000001,
"energy_per_atom": -6.798933951,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.637000Z",
"spacegroup": 216
}
]
}