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"structure_string": "Na6 Ca4 Bi2 O12\n1.0\n5.793878 0.010766 -1.075908\n-2.266361 5.332236 -1.075909\n0.000318 0.000481 10.602848\nNa Ca Bi O\n6 4 2 12\ndirect\n0.962190 0.712191 0.424374 Na\n0.287811 0.037812 0.075627 Na\n0.037811 0.287811 0.575626 Na\n0.712190 0.962190 0.924373 Na\n0.875002 0.125000 0.250000 Na\n0.125000 0.875002 0.750000 Na\n0.455516 0.205515 0.411024 Ca\n0.205515 0.455516 0.911024 Ca\n0.794486 0.544485 0.088976 Ca\n0.544486 0.794486 0.588976 Ca\n0.375001 0.625001 0.250000 Bi\n0.625001 0.375001 0.750000 Bi\n0.769638 0.527970 0.593988 O\n0.324349 0.066016 0.593987 O\n0.933985 0.675652 0.906013 O\n0.472032 0.230363 0.906012 O\n0.066016 0.324349 0.093987 O\n0.149002 0.850999 0.250000 O\n0.230364 0.472032 0.406012 O\n0.850999 0.149002 0.750000 O\n0.399002 0.600999 0.750000 O\n0.527970 0.769639 0.093988 O\n0.675652 0.933985 0.406013 O\n0.600999 0.399002 0.250000 O\n",
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{
"id": "jvasp-59033",
"created_at": "2022-09-04T14:38:01.588777Z",
"updated_at": "2022-09-04T14:38:01.588806Z",
"structure_string": "K8 Te4 S12\n1.0\n0.000000 6.325918 0.034471\n8.963633 0.000000 0.000000\n0.000000 -6.240498 -13.207364\nK Te S\n8 4 12\ndirect\n0.662327 0.370089 0.415852 K\n0.337673 0.870089 0.084148 K\n0.337673 0.629911 0.584148 K\n0.662327 0.129911 0.915852 K\n0.003249 0.391858 0.746081 K\n0.996751 0.891857 0.753919 K\n0.996751 0.608142 0.253919 K\n0.003249 0.108142 0.246081 K\n0.283286 0.172824 0.579410 Te\n0.716713 0.672824 0.920590 Te\n0.716714 0.827176 0.420590 Te\n0.283287 0.327176 0.079410 Te\n0.916799 0.133084 0.585877 S\n0.816971 0.663284 0.563171 S\n0.183029 0.163284 0.936829 S\n0.183029 0.336715 0.436829 S\n0.816971 0.836715 0.063171 S\n0.524317 0.660171 0.280213 S\n0.475683 0.160171 0.219786 S\n0.475683 0.339829 0.719786 S\n0.524317 0.839829 0.780213 S\n0.083201 0.866916 0.414123 S\n0.916799 0.366916 0.085877 S\n0.083200 0.633084 0.914123 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Te",
"S"
],
"chemical_system": "K-S-Te",
"density": 2.685343315189164,
"density_atomic": 0.03212973229437386,
"volume": 746.9716765801552,
"volume_molar": 18.74320241707871,
"formula_full": "K8 Te4 S12",
"formula_reduced": "K2TeS3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.7370139611111111,
"spacegroup": 14
}
]
}