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{
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{
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{
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"structure_string": "La12 W6 O36\n1.0\n5.596811 0.000000 0.000000\n0.000000 8.930081 0.000000\n0.000000 0.000000 16.780803\nLa W O\n12 6 36\ndirect\n0.321764 0.790443 0.000000 La\n0.821764 0.209557 0.500000 La\n0.411930 0.495097 0.160075 La\n0.411930 0.495097 0.839925 La\n0.911930 0.504903 0.339925 La\n0.911930 0.504903 0.660075 La\n0.943268 0.157731 0.181200 La\n0.943268 0.157731 0.818800 La\n0.443268 0.842269 0.318800 La\n0.443268 0.842269 0.681200 La\n0.911517 0.458796 0.000000 La\n0.411517 0.541204 0.500000 La\n0.427233 0.252733 0.000000 W\n0.927233 0.747267 0.500000 W\n0.393903 0.232012 0.331794 W\n0.393903 0.232012 0.668206 W\n0.893903 0.767988 0.168206 W\n0.893903 0.767988 0.831794 W\n0.178111 0.287063 0.080498 O\n0.178111 0.287063 0.919502 O\n0.678111 0.712937 0.419502 O\n0.678111 0.712937 0.580498 O\n0.665939 0.287510 0.084258 O\n0.665939 0.287510 0.915742 O\n0.165939 0.712490 0.415742 O\n0.165939 0.712490 0.584258 O\n0.643680 0.298951 0.258138 O\n0.643680 0.298951 0.741862 O\n0.143680 0.701049 0.241862 O\n0.143680 0.701049 0.758138 O\n0.627493 0.730337 0.098970 O\n0.627493 0.730337 0.901030 O\n0.127493 0.269663 0.401030 O\n0.127493 0.269663 0.598970 O\n0.178397 0.361974 0.255083 O\n0.178397 0.361974 0.744917 O\n0.678397 0.638026 0.244917 O\n0.678397 0.638026 0.755083 O\n0.554855 0.081686 0.390066 O\n0.554855 0.081686 0.609934 O\n0.054855 0.918314 0.109934 O\n0.054855 0.918314 0.890066 O\n0.445424 0.049113 0.000000 O\n0.945424 0.950887 0.500000 O\n0.441936 0.491574 0.000000 O\n0.941936 0.508426 0.500000 O\n0.263757 0.070591 0.269645 O\n0.263757 0.070591 0.730355 O\n0.763757 0.929409 0.230355 O\n0.763757 0.929409 0.769645 O\n0.573981 0.376766 0.404469 O\n0.573981 0.376766 0.595531 O\n0.073981 0.623234 0.095531 O\n0.073981 0.623234 0.904469 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"La",
"W",
"O"
],
"chemical_system": "La-O-W",
"density": 6.624471016247132,
"density_atomic": 0.06438504170171445,
"volume": 838.7041240133589,
"volume_molar": 9.353322760742488,
"formula_full": "La12 W6 O36",
"formula_reduced": "La2WO6",
"formula_anonymous": "AB2C6",
"energy": -492.72056405000006,
"energy_per_atom": -9.124454889814816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.36056405,
"band_gap": 3.2903,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005877,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.123000Z",
"spacegroup": 31
}
]
}