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"id": "mp-1521012",
"created_at": "2022-09-04T14:42:02.865171Z",
"structure_string": "Ba4 Sr4 Ca4 W4 O24\n1.0\n8.454494 0.000000 0.000000\n0.000000 8.425849 0.000000\n0.000000 0.000000 8.432947\nBa Sr Ca 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 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.749713 0.749015 0.747956 Ca\n0.250287 0.250985 0.747956 Ca\n0.250287 0.749015 0.252044 Ca\n0.749713 0.250985 0.252044 Ca\n0.250668 0.249171 0.253913 W\n0.749332 0.750829 0.253913 W\n0.749332 0.249171 0.746087 W\n0.250668 0.750829 0.746087 W\n0.021354 0.218645 0.282985 O\n0.978646 0.781355 0.282985 O\n0.978646 0.218645 0.717015 O\n0.021354 0.781355 0.717015 O\n0.274843 0.019861 0.227787 O\n0.274843 0.980139 0.772213 O\n0.725157 0.980139 0.227787 O\n0.725157 0.019861 0.772213 O\n0.224687 0.271626 0.023203 O\n0.775313 0.271626 0.976797 O\n0.224687 0.728374 0.976797 O\n0.775313 0.728374 0.023203 O\n0.477880 0.287018 0.221242 O\n0.522120 0.712982 0.221242 O\n0.522120 0.287018 0.778758 O\n0.477880 0.712982 0.778758 O\n0.216563 0.477156 0.287195 O\n0.216563 0.522844 0.712805 O\n0.783437 0.522844 0.287195 O\n0.783437 0.477156 0.712805 O\n0.288606 0.218323 0.480384 O\n0.711394 0.218323 0.519616 O\n0.288606 0.781677 0.519616 O\n0.711394 0.781677 0.480384 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ca",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-Sr-W",
"density": 6.024409265517236,
"density_atomic": 0.06658544834581885,
"volume": 600.7318564899585,
"volume_molar": 9.044229496996623,
"formula_full": "Ba4 Sr4 Ca4 W4 O24",
"formula_reduced": "BaSrCaWO6",
"formula_anonymous": "ABCDE6",
"energy": -313.9525564,
"energy_per_atom": -7.84881391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.7125564,
"band_gap": 3.2474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.540000Z",
"spacegroup": 16
}
]
}