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{
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{
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{
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"structure_string": "K8 Te4 Se12\n1.0\n0.000000 10.056269 0.034557\n6.570818 0.000000 0.000000\n0.000000 -3.475154 -12.636033\nK Te Se\n8 4 12\ndirect\n0.490020 0.254651 0.374449 K\n0.509980 0.754651 0.125551 K\n0.509981 0.745349 0.625551 K\n0.490020 0.245349 0.874449 K\n0.834018 0.760350 0.451539 K\n0.165982 0.260350 0.048461 K\n0.165982 0.239650 0.548461 K\n0.834018 0.739650 0.951539 K\n0.790232 0.218005 0.666518 Te\n0.209769 0.718005 0.833481 Te\n0.209768 0.781995 0.333482 Te\n0.790232 0.281995 0.166518 Te\n0.847006 0.843241 0.704565 Se\n0.472286 0.756649 0.367853 Se\n0.527714 0.256649 0.132147 Se\n0.527714 0.243351 0.632146 Se\n0.472286 0.743351 0.867853 Se\n0.175158 0.760610 0.017699 Se\n0.824843 0.260610 0.482300 Se\n0.824843 0.239390 0.982300 Se\n0.175158 0.739391 0.517699 Se\n0.152995 0.156759 0.295434 Se\n0.847006 0.656759 0.204565 Se\n0.152995 0.343241 0.795434 Se\n",
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{
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"structure_string": "K8 C4 O12\n1.0\n0.000000 5.654929 0.125034\n9.893258 0.000000 0.000000\n0.000000 -1.054356 -6.652638\nK C O\n8 4 12\ndirect\n0.734715 0.759937 0.467907 K\n0.265285 0.259936 0.032094 K\n0.265285 0.240064 0.532094 K\n0.734715 0.740064 0.967907 K\n0.240333 0.582518 0.713615 K\n0.759667 0.082518 0.786386 K\n0.759667 0.417482 0.286386 K\n0.240333 0.917482 0.213615 K\n0.753740 0.417477 0.753209 C\n0.753740 0.082523 0.253209 C\n0.246260 0.582524 0.246792 C\n0.246259 0.917477 0.746792 C\n0.266635 0.043240 0.804604 O\n0.061927 0.847508 0.779505 O\n0.938072 0.347508 0.720496 O\n0.938072 0.152493 0.220496 O\n0.061928 0.652493 0.279505 O\n0.409723 0.861997 0.659904 O\n0.409724 0.638003 0.159904 O\n0.590276 0.138003 0.340097 O\n0.590276 0.361997 0.840097 O\n0.733365 0.956760 0.195397 O\n0.266635 0.456760 0.304604 O\n0.733365 0.543240 0.695397 O\n",
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{
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"structure_string": "Sm8 Se8 O4\n1.0\n0.000000 7.248014 0.021985\n7.224709 0.000000 0.000000\n0.000000 -1.534455 -8.596650\nSm Se O\n8 8 4\ndirect\n0.247733 0.448266 0.857176 Sm\n0.747733 0.051734 0.857176 Sm\n0.328828 0.849623 0.573142 Sm\n0.828828 0.650377 0.573142 Sm\n0.171171 0.349623 0.426858 Sm\n0.671171 0.150377 0.426859 Sm\n0.252266 0.948266 0.142825 Sm\n0.752266 0.551735 0.142825 Sm\n0.529754 0.220495 0.077260 Se\n0.029754 0.279505 0.077260 Se\n0.925151 0.875037 0.317369 Se\n0.425151 0.624963 0.317369 Se\n0.970245 0.720495 0.922741 Se\n0.074848 0.124963 0.682632 Se\n0.470245 0.779505 0.922740 Se\n0.574848 0.375037 0.682632 Se\n0.350003 0.085018 0.386383 O\n0.149996 0.585018 0.613617 O\n0.649995 0.914982 0.613617 O\n0.850003 0.414982 0.386384 O\n",
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{
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"structure_string": "Ti2 Se4 O12\n1.0\n0.000000 4.777029 -0.094528\n8.375137 0.000000 0.000000\n0.000000 -2.410280 -6.310055\nTi Se O\n2 4 12\ndirect\n0.500000 0.500000 0.500001 Ti\n0.500000 0.000000 0.000000 Ti\n0.126514 0.641391 0.828462 Se\n0.873487 0.141391 0.671539 Se\n0.873487 0.358609 0.171539 Se\n0.126514 0.858610 0.328462 Se\n0.239756 0.838607 0.830429 O\n0.760245 0.338607 0.669573 O\n0.760244 0.161393 0.169572 O\n0.239756 0.661393 0.330428 O\n0.394110 0.547179 0.753560 O\n0.829839 0.843263 0.095060 O\n0.170161 0.343263 0.404941 O\n0.605891 0.452822 0.246441 O\n0.829839 0.656737 0.595060 O\n0.170162 0.156737 0.904941 O\n0.605891 0.047179 0.746441 O\n0.394110 0.952822 0.253560 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Se",
"O"
],
"chemical_system": "O-Se-Ti",
"density": 3.9402267652377434,
"density_atomic": 0.07076512556125732,
"volume": 254.36258124658355,
"volume_molar": 8.510040379688125,
"formula_full": "Ti2 Se4 O12",
"formula_reduced": "Ti(SeO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.591625118518519,
"spacegroup": 14
},
{
"id": "jvasp-13030",
"created_at": "2022-09-04T14:37:02.513000Z",
"updated_at": "2022-09-04T14:37:02.513016Z",
"structure_string": "Li2 Au2 I8\n1.0\n0.000000 7.145335 -0.012078\n4.341772 0.000000 0.000000\n0.000000 -6.602041 -12.946146\nLi Au I\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.800499 0.009748 0.117933 I\n0.199500 0.509748 0.382067 I\n0.199500 0.990252 0.882067 I\n0.800500 0.490252 0.617933 I\n0.308609 0.651410 0.142532 I\n0.691391 0.151410 0.357468 I\n0.691391 0.348590 0.857469 I\n0.308609 0.848589 0.642532 I\n",
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"nelements": 3,
"elements": [
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"Au",
"I"
],
"chemical_system": "Au-I-Li",
"density": 5.878482357343805,
"density_atomic": 0.02985224065260513,
"volume": 401.9798761388047,
"volume_molar": 20.173161639960394,
"formula_full": "Li2 Au2 I8",
"formula_reduced": "LiAuI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 14
}
]
}