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"Hf",
"O"
],
"chemical_system": "Ba-Ce-Hf-O-Sr",
"density": 6.7272297583512675,
"density_atomic": 0.06334510601315912,
"volume": 631.46156850208,
"volume_molar": 9.506876125124771,
"formula_full": "Ba4 Sr4 Ce4 Hf4 O24",
"formula_reduced": "BaSrCeHfO6",
"formula_anonymous": "ABCDE6",
"energy": -343.47242669,
"energy_per_atom": -8.58681066725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.98442669,
"band_gap": 2.127,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.899000Z",
"spacegroup": 16
},
{
"id": "mp-1520998",
"created_at": "2022-09-04T14:46:28.368296Z",
"structure_string": "Sr1 Ca1 Zr1 Ti1 O6\n1.0\n0.000000 -4.047436 -4.047436\n4.047436 0.000000 -4.047436\n4.047436 -4.047436 0.000000\nSr Ca Zr Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.757859 0.242141 0.242141 O\n0.242141 0.757859 0.757859 O\n0.757859 0.242141 0.757859 O\n0.242141 0.757859 0.242141 O\n0.757859 0.757859 0.242141 O\n0.242141 0.242141 0.757859 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti-Zr",
"density": 4.542855596041015,
"density_atomic": 0.07541018977380821,
"volume": 132.60807365682086,
"volume_molar": 7.985844854738232,
"formula_full": "Sr1 Ca1 Zr1 Ti1 O6",
"formula_reduced": "SrCaZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -85.09468204,
"energy_per_atom": -8.509468204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.97268204,
"band_gap": 2.3639999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.862000Z",
"spacegroup": 216
}
]
}