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{
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{
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{
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"structure_string": "H8 C16 S2 O4\n1.0\n3.766695 -0.054281 -0.715551\n-1.712102 8.564926 -1.940184\n-0.220723 0.201068 10.262079\nH C S O\n8 16 2 4\ndirect\n0.607660 0.285572 0.852893 H\n0.107660 0.785572 0.352893 H\n0.368638 0.776916 0.106372 H\n0.868638 0.276915 0.606372 H\n0.548121 0.575439 0.230741 H\n0.048121 0.075438 0.730741 H\n0.400711 0.480659 0.725794 H\n0.900711 0.980659 0.225794 H\n0.869357 0.276592 0.344719 C\n0.369359 0.776593 0.844719 C\n0.930927 0.001354 0.335974 C\n0.430927 0.501354 0.835974 C\n0.046225 0.892210 0.405964 C\n0.546225 0.392210 0.905964 C\n0.890635 0.145416 0.409248 C\n0.390636 0.645417 0.909248 C\n0.601956 0.424953 0.047859 C\n0.919509 0.168801 0.551376 C\n0.419508 0.668801 0.051376 C\n0.018472 0.058073 0.620659 C\n0.518472 0.558074 0.120659 C\n0.137994 0.750638 0.701343 C\n0.637994 0.250638 0.201343 C\n0.101957 0.924954 0.547859 C\n0.552857 0.958078 0.927149 S\n0.052854 0.458077 0.427149 S\n0.333338 0.168608 0.162280 O\n0.792201 0.335958 0.122740 O\n0.292203 0.835959 0.622740 O\n0.833341 0.668608 0.662280 O\n",
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{
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"structure_string": "Ir1 C2\n1.0\n3.453247 0.000000 0.000000\n-0.000000 3.453247 0.000000\n-1.726623 -1.726623 2.693918\nIr C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ir\n0.620984 0.620984 0.241967 C\n0.379018 0.379018 0.758034 C\n",
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{
"id": "jvasp-103826",
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"structure_string": "H4 C8 S1 O2\n1.0\n3.676792 -0.030383 0.628885\n0.910769 6.276783 1.358422\n0.216940 0.169345 7.075681\nH C S O\n4 8 1 2\ndirect\n0.432399 0.246766 0.761456 H\n0.597775 0.770284 0.121772 H\n0.210887 0.883990 0.415675 H\n0.788920 0.129528 0.465291 H\n0.341182 0.719720 0.426179 C\n0.559811 0.656951 0.262056 C\n0.293195 0.572501 0.607367 C\n0.717746 0.442516 0.273524 C\n0.467061 0.361300 0.621742 C\n0.668047 0.295527 0.454715 C\n0.913043 0.373842 0.092774 C\n0.044148 0.642868 0.775010 C\n0.908106 0.139536 0.046965 S\n0.801552 0.792805 0.765550 O\n0.114396 0.527441 0.965121 O\n",
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"formula_anonymous": "A3B5",
"energy_above_hull": 5.392494343750001,
"spacegroup": 140
}
]
}