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"id": "mp-1519147",
"created_at": "2022-09-04T14:42:56.484775Z",
"structure_string": "Ba1 Na1 Pr1 W1 O6\n1.0\n0.000000 -4.308643 -4.308643\n4.308643 0.000000 -4.308643\n4.308643 -4.308643 -0.000000\nBa Na Pr W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n-0.000000 0.000000 -0.000000 Pr\n0.500000 0.500000 0.500000 W\n0.726974 0.273026 0.273026 O\n0.273026 0.726974 0.726974 O\n0.726974 0.273026 0.726974 O\n0.273026 0.726974 0.273026 O\n0.726974 0.726974 0.273026 O\n0.273026 0.273026 0.726974 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Pr",
"W",
"O"
],
"chemical_system": "Ba-Na-O-Pr-W",
"density": 6.031414278791234,
"density_atomic": 0.06250985193996371,
"volume": 159.97478300867346,
"volume_molar": 9.633906613286879,
"formula_full": "Ba1 Na1 Pr1 W1 O6",
"formula_reduced": "BaNaPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.88538748,
"energy_per_atom": -7.888538748,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.32538748,
"band_gap": 2.8167,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.251000Z",
"spacegroup": 216
}
]
}