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{
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"structure_string": "Ba1 Li1 Ce1 Sb1 O6\n1.0\n0.000000 -4.235196 -4.235196\n4.235196 0.000000 -4.235196\n4.235196 -4.235196 0.000000\nBa Li Ce Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Li\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Sb\n0.737282 0.262718 0.262718 O\n0.262718 0.737282 0.737282 O\n0.737282 0.262718 0.737282 O\n0.262718 0.737282 0.262718 O\n0.737282 0.737282 0.262718 O\n0.262718 0.262718 0.737282 O\n",
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"chemical_system": "Ca-Ce-O-Sr-Ti",
"density": 4.7389700735394875,
"density_atomic": 0.06932307882372149,
"volume": 144.25210434505578,
"volume_molar": 8.687064772921335,
"formula_full": "Sr1 Ca1 Ce1 Ti1 O6",
"formula_reduced": "SrCaCeTiO6",
"formula_anonymous": "ABCDE6",
"energy": -81.4736768,
"energy_per_atom": -8.14736768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.3516768,
"band_gap": 2.307,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.731000Z",
"spacegroup": 216
},
{
"id": "mp-1520704",
"created_at": "2022-09-04T14:39:19.739089Z",
"structure_string": "Na1 Sr1 La1 Mn1 O6\n1.0\n-0.000000 -4.222129 -4.222129\n4.222129 0.000000 -4.222129\n4.222129 -4.222129 -0.000000\nNa Sr La Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 Mn\n0.725406 0.274594 0.274594 O\n0.274594 0.725406 0.725406 O\n0.725406 0.274594 0.725406 O\n0.274594 0.725406 0.274594 O\n0.725406 0.725406 0.274594 O\n0.274594 0.274594 0.725406 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-Na-O-Sr",
"density": 4.417459357222802,
"density_atomic": 0.06643172189734387,
"volume": 150.5304952873701,
"volume_molar": 9.065158312930594,
"formula_full": "Na1 Sr1 La1 Mn1 O6",
"formula_reduced": "NaSrLaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -69.80349404,
"energy_per_atom": -6.980349404,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.01349404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.999000Z",
"spacegroup": 216
}
]
}