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{
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{
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"structure_string": "Tl12 Si4 O14\n1.0\n9.698968 0.000002 0.000000\n-4.849486 8.399551 0.000000\n-0.000000 0.000000 8.022496\nTl Si O\n12 4 14\ndirect\n0.354237 0.304942 0.120764 Tl\n0.950705 0.645763 0.120764 Tl\n0.645763 0.695057 0.879236 Tl\n0.304942 0.950705 0.879236 Tl\n0.049295 0.354237 0.879236 Tl\n0.347875 0.313199 0.630688 Tl\n0.686801 0.034676 0.630688 Tl\n0.965324 0.652125 0.630688 Tl\n0.652125 0.686801 0.369313 Tl\n0.313198 0.965324 0.369313 Tl\n0.034676 0.347875 0.369313 Tl\n0.695058 0.049295 0.120764 Tl\n0.666667 0.333333 0.832996 Si\n0.333333 0.666666 0.583226 Si\n0.666667 0.333333 0.416775 Si\n0.333333 0.666666 0.167005 Si\n0.147380 0.549628 0.112054 O\n0.148125 0.546242 0.638865 O\n0.453757 0.601882 0.638865 O\n0.398117 0.851875 0.638865 O\n0.851875 0.453757 0.361135 O\n0.546242 0.398117 0.361135 O\n0.601882 0.148125 0.361135 O\n0.333333 0.666666 0.375308 O\n0.666667 0.333333 0.624692 O\n0.402247 0.852619 0.112054 O\n0.597752 0.147380 0.887946 O\n0.549628 0.402247 0.887946 O\n0.450372 0.597752 0.112054 O\n0.852620 0.450372 0.887946 O\n",
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"structure_string": "Tl12 Si4 Te12\n1.0\n9.490796 0.022732 1.092695\n1.833202 9.612872 0.154233\n-0.002627 0.011014 10.592237\nTl Si Te\n12 4 12\ndirect\n0.098169 0.962092 0.646418 Tl\n0.486607 0.618674 0.645443 Tl\n0.196220 0.150570 0.158030 Tl\n0.641738 0.220535 0.916234 Tl\n0.803780 0.849430 0.841970 Tl\n0.683360 0.712386 0.239001 Tl\n0.098132 0.568549 0.344504 Tl\n0.358262 0.779465 0.083766 Tl\n0.316640 0.287613 0.760999 Tl\n0.901868 0.431450 0.655496 Tl\n0.513394 0.381325 0.354558 Tl\n0.901831 0.037907 0.353583 Tl\n0.574861 0.982049 0.582260 Si\n0.425139 0.017950 0.417740 Si\n0.087786 0.570804 0.985199 Si\n0.912214 0.429195 0.014802 Si\n0.311877 0.442685 0.077306 Te\n0.318756 0.798070 0.406388 Te\n0.127351 0.619549 0.748180 Te\n0.221633 0.225939 0.472997 Te\n0.002850 0.201733 0.894829 Te\n0.778367 0.774060 0.527004 Te\n0.681244 0.201929 0.593613 Te\n0.580309 0.067418 0.216730 Te\n0.688123 0.557315 0.922694 Te\n0.872649 0.380450 0.251820 Te\n0.419691 0.932582 0.783270 Te\n0.997150 0.798266 0.105171 Te\n",
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],
"chemical_system": "S-Tl",
"density": 7.997860611748579,
"density_atomic": 0.032777307071081695,
"volume": 823.7406429224683,
"volume_molar": 18.372896671896306,
"formula_full": "Tl18 S9",
"formula_reduced": "Tl2S",
"formula_anonymous": "AB2",
"energy_above_hull": 0.3072144444444443,
"spacegroup": 143
},
{
"id": "jvasp-36880",
"created_at": "2022-09-04T14:37:14.996211Z",
"updated_at": "2022-09-04T14:37:14.996242Z",
"structure_string": "Tl1 Ag1 Br3\n1.0\n5.334201 -0.006722 -0.008246\n-0.000255 5.331730 -0.004026\n0.006679 0.004952 5.331359\nTl Ag Br\n1 1 3\ndirect\n0.020703 0.994496 0.995619 Tl\n0.481856 0.501045 0.498470 Ag\n0.477881 0.001132 0.498565 Br\n0.981339 0.501708 0.498845 Br\n0.478217 0.501615 0.998497 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tl",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Tl",
"density": 6.044813198246137,
"density_atomic": 0.03297565505719493,
"volume": 151.62701063338102,
"volume_molar": 18.262384021044745,
"formula_full": "Tl1 Ag1 Br3",
"formula_reduced": "TlAgBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0020020000000001,
"spacegroup": 99
},
{
"id": "jvasp-36971",
"created_at": "2022-09-04T14:37:57.050338Z",
"updated_at": "2022-09-04T14:37:57.050370Z",
"structure_string": "Tl1 Ag1 Cl3\n1.0\n5.064721 -0.001371 -0.002938\n0.001488 5.064694 -0.002552\n0.002901 0.002409 5.064757\nTl Ag Cl\n1 1 3\ndirect\n0.000043 0.002096 0.987996 Tl\n0.499964 0.501926 0.488019 Ag\n-0.000030 0.502025 0.487974 Cl\n0.500011 0.502016 0.988025 Cl\n0.500013 0.001938 0.487989 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tl",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Tl",
"density": 5.3504656614174175,
"density_atomic": 0.03848596410713201,
"volume": 129.91749371489507,
"volume_molar": 15.647628686750272,
"formula_full": "Tl1 Ag1 Cl3",
"formula_reduced": "TlAgCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.000376,
"spacegroup": 221
}
]
}