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{
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{
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{
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"structure_string": "K8 Na12 Tl4 O16\n1.0\n7.787667 0.000000 0.000000\n0.000000 9.386224 0.000000\n0.000000 0.000000 9.744977\nK Na Tl O\n8 12 4 16\ndirect\n0.246769 0.500000 0.000000 K\n0.253231 0.000000 0.500000 K\n0.753231 0.500000 0.000000 K\n0.746769 0.000000 0.500000 K\n0.500000 0.263979 0.749827 K\n0.500000 0.736021 0.250173 K\n0.000000 0.763979 0.750173 K\n0.000000 0.236021 0.249827 K\n0.249615 0.516688 0.650816 Na\n0.249615 0.483312 0.349184 Na\n0.250385 0.016688 0.849184 Na\n0.250385 0.983312 0.150816 Na\n0.000000 0.240249 0.915065 Na\n0.000000 0.759751 0.084935 Na\n0.500000 0.740249 0.584935 Na\n0.500000 0.259751 0.415065 Na\n0.749615 0.983312 0.150816 Na\n0.750385 0.483312 0.349184 Na\n0.750385 0.516688 0.650816 Na\n0.749615 0.016688 0.849184 Na\n0.000000 0.727310 0.378920 Tl\n0.000000 0.272690 0.621080 Tl\n0.500000 0.227310 0.121080 Tl\n0.500000 0.772690 0.878920 Tl\n0.500000 0.048294 0.277668 O\n0.500000 0.951706 0.722332 O\n0.000000 0.548294 0.222332 O\n0.000000 0.451706 0.777668 O\n0.254887 0.801608 0.984166 O\n0.254887 0.198392 0.015834 O\n0.245113 0.301608 0.515834 O\n0.245113 0.698392 0.484166 O\n0.745113 0.198392 0.015834 O\n0.745113 0.801608 0.984166 O\n0.754887 0.698392 0.484166 O\n0.754887 0.301608 0.515834 O\n0.500000 0.438875 0.223614 O\n0.000000 0.061125 0.723614 O\n0.500000 0.561125 0.776386 O\n0.000000 0.938875 0.276386 O\n",
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{
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{
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{
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"structure_string": "Li12 Sb4 S12\n1.0\n14.920730 0.000000 0.000000\n0.000000 6.216295 0.000000\n0.000000 5.428621 6.583007\nLi Sb S\n12 4 12\ndirect\n0.646041 0.650739 0.526397 Li\n0.425363 0.957875 0.152964 Li\n0.925363 0.042125 0.347036 Li\n0.146041 0.349261 0.973603 Li\n0.737696 0.016229 0.104218 Li\n0.237696 0.983771 0.395782 Li\n0.762304 0.016229 0.604218 Li\n0.262304 0.983771 0.895782 Li\n0.853959 0.650739 0.026397 Li\n0.074637 0.957875 0.652964 Li\n0.574637 0.042125 0.847036 Li\n0.353959 0.349261 0.473603 Li\n0.902953 0.310983 0.764388 Sb\n0.402953 0.689017 0.735612 Sb\n0.597047 0.310983 0.264388 Sb\n0.097047 0.689017 0.235612 Sb\n0.898193 0.910582 0.131686 S\n0.262039 0.742279 0.256957 S\n0.416296 0.255544 0.773166 S\n0.762039 0.257721 0.243043 S\n0.916296 0.744456 0.726834 S\n0.398193 0.089418 0.368314 S\n0.601807 0.910582 0.631686 S\n0.083704 0.255544 0.273166 S\n0.237961 0.742279 0.756957 S\n0.583704 0.744456 0.226834 S\n0.737961 0.257721 0.743043 S\n0.101807 0.089418 0.868314 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.597510994028461,
"density_atomic": 0.045857674433845905,
"volume": 610.5848224029041,
"volume_molar": 13.132241951535322,
"formula_full": "Li12 Sb4 S12",
"formula_reduced": "Li3SbS3",
"formula_anonymous": "AB3C3",
"energy": -120.33109339,
"energy_per_atom": -4.297539049642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.29509339,
"band_gap": 1.3892999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.530000Z",
"spacegroup": 14
}
]
}