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"id": "mp-1517891",
"created_at": "2022-09-04T14:40:08.801899Z",
"structure_string": "Ba4 Sr4 Tb4 Zr4 O24\n1.0\n8.595449 0.000000 0.000000\n0.000000 8.599746 0.000000\n0.000000 0.000000 8.638122\nBa Sr Tb Zr O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.752341 0.746982 0.751263 Tb\n0.247659 0.253018 0.751263 Tb\n0.247659 0.746982 0.248737 Tb\n0.752341 0.253018 0.248737 Tb\n0.246945 0.255346 0.247625 Zr\n0.753055 0.744654 0.247625 Zr\n0.753055 0.255346 0.752375 Zr\n0.246945 0.744654 0.752375 Zr\n0.008500 0.208771 0.287090 O\n0.991500 0.791229 0.287090 O\n0.991500 0.208771 0.712910 O\n0.008500 0.791229 0.712910 O\n0.274448 0.009594 0.219353 O\n0.274448 0.990406 0.780647 O\n0.725552 0.990406 0.219353 O\n0.725552 0.009594 0.780647 O\n0.208678 0.288429 0.009016 O\n0.791322 0.288429 0.990984 O\n0.208678 0.711571 0.990984 O\n0.791322 0.711571 0.009016 O\n0.490766 0.289375 0.216439 O\n0.509234 0.710625 0.216439 O\n0.509234 0.289375 0.783561 O\n0.490766 0.710625 0.783561 O\n0.207243 0.491782 0.291280 O\n0.207243 0.508218 0.708720 O\n0.792757 0.508218 0.291280 O\n0.792757 0.491782 0.708720 O\n0.281977 0.225620 0.491051 O\n0.718023 0.225620 0.508949 O\n0.281977 0.774380 0.508949 O\n0.718023 0.774380 0.491051 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Tb",
"Zr",
"O"
],
"chemical_system": "Ba-O-Sr-Tb-Zr",
"density": 5.940762768381101,
"density_atomic": 0.0626450075321771,
"volume": 638.5185599898656,
"volume_molar": 9.613121615328685,
"formula_full": "Ba4 Sr4 Tb4 Zr4 O24",
"formula_reduced": "BaSrTbZrO6",
"formula_anonymous": "ABCDE6",
"energy": -321.18428496,
"energy_per_atom": -8.029607124,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.69628496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.509000Z",
"spacegroup": 16
}
]
}