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"id": "mp-1517808",
"created_at": "2022-09-04T14:43:53.378509Z",
"structure_string": "Ba4 Sr4 La4 W4 O24\n1.0\n8.638729 0.000000 0.000000\n0.000000 8.659585 0.000000\n0.000000 0.000000 8.651043\nBa Sr La W O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.749620 0.747566 0.749564 La\n0.250380 0.252434 0.749564 La\n0.250380 0.747566 0.250436 La\n0.749620 0.252434 0.250436 La\n0.249841 0.253228 0.250447 W\n0.750159 0.746772 0.250447 W\n0.750159 0.253228 0.749553 W\n0.249841 0.746772 0.749553 W\n0.020002 0.221776 0.282111 O\n0.979998 0.778223 0.282111 O\n0.979998 0.221776 0.717889 O\n0.020002 0.778223 0.717889 O\n0.278977 0.021795 0.219803 O\n0.278977 0.978205 0.780197 O\n0.721023 0.978205 0.219803 O\n0.721023 0.021795 0.780197 O\n0.212844 0.290244 0.021613 O\n0.787156 0.290244 0.978387 O\n0.212844 0.709756 0.978387 O\n0.787156 0.709756 0.021613 O\n0.478041 0.292330 0.209034 O\n0.521959 0.707669 0.209034 O\n0.521959 0.292330 0.790966 O\n0.478041 0.707669 0.790966 O\n0.211007 0.480541 0.293082 O\n0.211007 0.519459 0.706918 O\n0.788993 0.519459 0.293082 O\n0.788993 0.480541 0.706918 O\n0.291737 0.213015 0.477580 O\n0.708263 0.213015 0.522420 O\n0.291737 0.786985 0.522420 O\n0.708263 0.786985 0.477580 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"W",
"O"
],
"chemical_system": "Ba-La-O-Sr-W",
"density": 6.6064733619225215,
"density_atomic": 0.061807985784245005,
"volume": 647.1655643273865,
"volume_molar": 9.743305308510891,
"formula_full": "Ba4 Sr4 La4 W4 O24",
"formula_reduced": "BaSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -327.30058139,
"energy_per_atom": -8.18251453475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.06058139,
"band_gap": 2.036,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.038000Z",
"spacegroup": 16
}
]
}