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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:34.647617Z",
"structure_string": "Li1 Mg30 W1 O32\n1.0\n8.533719 0.000000 0.000000\n0.000000 8.533719 0.000000\n0.000000 0.000000 8.549034\nLi Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.250759 0.241983 Mg\n0.000000 0.250759 0.758017 Mg\n0.000000 0.749241 0.241983 Mg\n0.000000 0.749241 0.758017 Mg\n0.500000 0.249781 0.248546 Mg\n0.500000 0.249781 0.751454 Mg\n0.500000 0.750219 0.248546 Mg\n0.500000 0.750219 0.751454 Mg\n0.250759 0.000000 0.241983 Mg\n0.250759 0.000000 0.758017 Mg\n0.249781 0.500000 0.248546 Mg\n0.249781 0.500000 0.751454 Mg\n0.749241 0.000000 0.241983 Mg\n0.749241 0.000000 0.758017 Mg\n0.750219 0.500000 0.248546 Mg\n0.750219 0.500000 0.751454 Mg\n0.247379 0.247379 0.000000 Mg\n0.253478 0.253478 0.500000 Mg\n0.247379 0.752621 0.000000 Mg\n0.253478 0.746522 0.500000 Mg\n0.752621 0.247379 0.000000 Mg\n0.746522 0.253478 0.500000 Mg\n0.752621 0.752621 0.000000 Mg\n0.746522 0.746522 0.500000 Mg\n0.000000 0.000000 0.500000 W\n0.257219 0.000000 0.000000 O\n0.254105 0.000000 0.500000 O\n0.251092 0.500000 0.000000 O\n0.250172 0.500000 0.500000 O\n0.742781 0.000000 0.000000 O\n0.745895 0.000000 0.500000 O\n0.748908 0.500000 0.000000 O\n0.749828 0.500000 0.500000 O\n0.249335 0.249335 0.251220 O\n0.249335 0.249335 0.748780 O\n0.249335 0.750665 0.251220 O\n0.249335 0.750665 0.748780 O\n0.750665 0.249335 0.251220 O\n0.750665 0.249335 0.748780 O\n0.750665 0.750665 0.251220 O\n0.750665 0.750665 0.748780 O\n0.000000 0.000000 0.248595 O\n0.000000 0.000000 0.751405 O\n0.000000 0.500000 0.251969 O\n0.000000 0.500000 0.748031 O\n0.500000 0.000000 0.251969 O\n0.500000 0.000000 0.748031 O\n0.500000 0.500000 0.250995 O\n0.500000 0.500000 0.749005 O\n0.000000 0.257219 0.000000 O\n0.000000 0.254105 0.500000 O\n0.000000 0.742781 0.000000 O\n0.000000 0.745895 0.500000 O\n0.500000 0.251092 0.000000 O\n0.500000 0.250172 0.500000 O\n0.500000 0.748908 0.000000 O\n0.500000 0.749828 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mg",
"W",
"O"
],
"chemical_system": "Li-Mg-O-W",
"density": 3.8191933434593746,
"density_atomic": 0.10279837587500834,
"volume": 622.5779294199847,
"volume_molar": 5.85820613286952,
"formula_full": "Li1 Mg30 W1 O32",
"formula_reduced": "LiMg30WO32",
"formula_anonymous": "ABC30D32",
"energy": -411.20654985,
"energy_per_atom": -6.42510234140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.78454985,
"band_gap": 3.1002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0002277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.347000Z",
"spacegroup": 123
}
]
}