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{
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{
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"created_at": "2022-09-04T14:41:03.637901Z",
"structure_string": "K1 La1 Nb1 Cr1 O6\n1.0\n0.000000 -3.994655 -3.994655\n3.994655 0.000000 -3.994655\n3.994655 -3.994655 0.000000\nK La Nb Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Cr\n0.750374 0.249626 0.249626 O\n0.249626 0.750374 0.750374 O\n0.750374 0.249626 0.750374 O\n0.249626 0.750374 0.249626 O\n0.750374 0.750374 0.249626 O\n0.249626 0.249626 0.750374 O\n",
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"structure_string": "Na1 Sr1 Co1 Bi1 O6\n1.0\n0.000000 -4.072659 -4.072659\n4.072659 0.000000 -4.072659\n4.072659 -4.072659 0.000000\nNa Sr Co Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Co\n-0.000000 -0.000000 -0.000000 Bi\n0.738472 0.261528 0.261528 O\n0.261528 0.738472 0.738472 O\n0.738472 0.261528 0.738472 O\n0.261528 0.738472 0.261528 O\n0.738472 0.738472 0.261528 O\n0.261528 0.261528 0.738472 O\n",
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"id": "mp-1517811",
"created_at": "2022-09-04T14:40:28.864241Z",
"structure_string": "K1 La1 Ce1 Ni1 O6\n1.0\n0.000000 -4.053644 -4.053644\n4.053644 0.000000 -4.053644\n4.053644 -4.053644 0.000000\nK La Ce Ni O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.731398 0.268602 0.268602 O\n0.268602 0.731398 0.731398 O\n0.731398 0.268602 0.731398 O\n0.268602 0.731398 0.268602 O\n0.731398 0.731398 0.268602 O\n0.268602 0.268602 0.731398 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Ce",
"Ni",
"O"
],
"chemical_system": "Ce-K-La-Ni-O",
"density": 5.893435627525884,
"density_atomic": 0.07506425667573684,
"volume": 133.21919703006023,
"volume_molar": 8.022647564491965,
"formula_full": "K1 La1 Ce1 Ni1 O6",
"formula_reduced": "KLaCeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -72.35572635,
"energy_per_atom": -7.235572635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.69272635,
"band_gap": 1.3357,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.330000Z",
"spacegroup": 216
}
]
}