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"chemical_system": "Ba-Bi-K-O-Te",
"density": 6.40974337256852,
"density_atomic": 0.06338299463733246,
"volume": 315.5420490059969,
"volume_molar": 9.501193174064657,
"formula_full": "K2 Ba2 Bi2 Te2 O12",
"formula_reduced": "KBaBiTeO6",
"formula_anonymous": "ABCDE6",
"energy": -121.03367258,
"energy_per_atom": -6.051683629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.78967258,
"band_gap": 1.5862999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.435000Z",
"spacegroup": 11
},
{
"id": "mp-1521981",
"created_at": "2022-09-04T14:41:14.005606Z",
"structure_string": "Na1 Pr1 Zr1 Ti1 O6\n1.0\n-0.000000 -4.024976 -4.024976\n4.024976 0.000000 -4.024976\n4.024976 -4.024976 0.000000\nNa Pr Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.757913 0.242087 0.242087 O\n0.242087 0.757913 0.757913 O\n0.757913 0.242087 0.757913 O\n0.242087 0.757913 0.242087 O\n0.757913 0.757913 0.242087 O\n0.242087 0.242087 0.757913 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Zr",
"Ti",
"O"
],
"chemical_system": "Na-O-Pr-Ti-Zr",
"density": 5.080255892683245,
"density_atomic": 0.07667964948726606,
"volume": 130.41269837391036,
"volume_molar": 7.853636264991113,
"formula_full": "Na1 Pr1 Zr1 Ti1 O6",
"formula_reduced": "NaPrZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -85.72730636,
"energy_per_atom": -8.572730636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.60530636000001,
"band_gap": 2.1536000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.615000Z",
"spacegroup": 216
}
]
}