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"formula_full": "Sr1 Zn1 Sn1 W1 O6",
"formula_reduced": "SrZnSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -71.47245533,
"energy_per_atom": -7.147245533,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.91245533,
"band_gap": 2.9475,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.654000Z",
"spacegroup": 216
},
{
"id": "mp-42054",
"created_at": "2022-09-04T14:41:47.428944Z",
"structure_string": "Ba1 La1 Ta1 Zn1 O6\n1.0\n0.000000 4.082262 4.082262\n4.082262 0.000000 4.082262\n4.082262 4.082262 0.000000\nBa La Ta Zn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Zn\n0.743793 0.256207 0.256207 O\n0.256207 0.256207 0.743793 O\n0.256207 0.743793 0.256207 O\n0.743793 0.256207 0.743793 O\n0.743793 0.743793 0.256207 O\n0.256207 0.743793 0.743793 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ta",
"Zn",
"O"
],
"chemical_system": "Ba-La-O-Ta-Zn",
"density": 7.549468719086029,
"density_atomic": 0.0734966224250467,
"volume": 136.0606742193928,
"volume_molar": 8.193765320496867,
"formula_full": "Ba1 La1 Ta1 Zn1 O6",
"formula_reduced": "BaLaTaZnO6",
"formula_anonymous": "ABCDE6",
"energy": -80.96213594,
"energy_per_atom": -8.096213594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.84013594,
"band_gap": 2.2668,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.646000Z",
"spacegroup": 216
}
]
}