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{
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{
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"created_at": "2022-09-04T14:39:18.198797Z",
"structure_string": "Ba1 Sr1 Ce1 Sn1 O6\n1.0\n0.000000 -4.301462 -4.301462\n4.301462 0.000000 -4.301462\n4.301462 -4.301462 0.000000\nBa Sr Ce Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Sn\n0.741921 0.258079 0.258079 O\n0.258079 0.741921 0.741921 O\n0.741921 0.258079 0.741921 O\n0.258079 0.741921 0.258079 O\n0.741921 0.741921 0.258079 O\n0.258079 0.258079 0.741921 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Sn",
"O"
],
"chemical_system": "Ba-Ce-O-Sn-Sr",
"density": 6.04819966391201,
"density_atomic": 0.06282344279165109,
"volume": 159.17624943230507,
"volume_molar": 9.585817797302111,
"formula_full": "Ba1 Sr1 Ce1 Sn1 O6",
"formula_reduced": "BaSrCeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.08787625,
"energy_per_atom": -7.4087876249999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.96587625,
"band_gap": 2.2351,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.777000Z",
"spacegroup": 216
},
{
"id": "mp-697833",
"created_at": "2022-09-04T14:41:01.788609Z",
"structure_string": "Sr2 La2 Fe2 Ru2 O12\n1.0\n5.638688 0.000000 0.000000\n0.000000 5.634577 0.000000\n0.000000 5.617743 7.927011\nSr La Fe Ru O\n2 2 2 2 12\ndirect\n0.275831 0.755714 0.249455 Sr\n0.724169 0.755714 0.749455 Sr\n0.784621 0.239931 0.249736 La\n0.215379 0.239931 0.749736 La\n0.252730 0.499897 0.999849 Fe\n0.747270 0.499897 0.499849 Fe\n0.251127 0.000126 0.500060 Ru\n0.748873 0.000126 0.000060 Ru\n0.741145 0.667755 0.249505 O\n0.468219 0.237972 0.541707 O\n0.469392 0.825293 0.957638 O\n0.980131 0.189327 0.539331 O\n0.978203 0.768429 0.961861 O\n0.235033 0.315555 0.250859 O\n0.258855 0.667755 0.749505 O\n0.531781 0.237972 0.041707 O\n0.530608 0.825293 0.457638 O\n0.019869 0.189327 0.039331 O\n0.021797 0.768429 0.461861 O\n0.764967 0.315555 0.750859 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-La-O-Ru-Sr",
"density": 6.322104623868752,
"density_atomic": 0.07941108900853111,
"volume": 251.85399482245364,
"volume_molar": 7.583501038945635,
"formula_full": "Sr2 La2 Fe2 Ru2 O12",
"formula_reduced": "SrLaFeRuO6",
"formula_anonymous": "ABCDE6",
"energy": -158.40456244,
"energy_per_atom": -7.920228122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.64856244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0016764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.193000Z",
"spacegroup": 7
}
]
}