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{
"id": "jvasp-88199",
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{
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"structure_string": "H3 C6 S2 N1 O1\n1.0\n4.559346 0.050744 0.192501\n0.445855 4.708872 1.206999\n0.053595 0.067481 7.411773\nH C S N O\n3 6 2 1 1\ndirect\n0.653417 0.788034 0.732527 H\n0.652046 0.856392 0.368292 H\n0.748933 0.483466 0.090223 H\n0.794599 0.655441 0.658660 C\n0.793502 0.692808 0.462832 C\n0.003740 0.503881 0.403907 C\n0.001995 0.435022 0.747235 C\n0.140098 0.472707 0.223638 C\n0.104855 0.331996 0.935843 C\n0.197552 0.277678 0.587716 S\n0.374110 0.066384 0.984891 S\n0.976447 0.459229 0.075666 N\n0.414323 0.441426 0.218583 O\n",
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"structure_string": "K6 Na4 Li2 Te2 O12\n1.0\n6.806181 0.005823 -0.273505\n-0.379433 7.334741 -1.847574\n0.005438 -0.020394 7.573340\nK Na Li Te O\n6 4 2 2 12\ndirect\n0.776951 0.372254 0.404651 K\n0.435673 0.011082 0.109120 K\n0.244091 0.782725 0.701352 K\n0.276951 0.404650 0.372255 K\n0.935673 0.109120 0.011083 K\n0.744091 0.701351 0.782726 K\n0.895734 0.071319 0.613028 Na\n0.395734 0.613028 0.071320 Na\n0.592730 0.857733 0.431953 Na\n0.092730 0.431953 0.857734 Na\n0.246429 0.033629 0.471898 Li\n0.746429 0.471898 0.033629 Li\n0.497456 0.242989 0.758118 Te\n-0.002544 0.758117 0.242989 Te\n0.509725 0.324412 0.031941 O\n0.598984 0.005487 0.768304 O\n0.899805 0.744243 0.481827 O\n0.221360 0.141715 0.743146 O\n0.098984 0.768304 0.005488 O\n0.721359 0.743145 0.141715 O\n0.009725 0.031941 0.324413 O\n0.495972 0.161553 0.486501 O\n0.995972 0.486501 0.161554 O\n0.272893 0.769942 0.345882 O\n0.399805 0.481826 0.744244 O\n0.772893 0.345881 0.769943 O\n",
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{
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"structure_string": "H3 C6 S1 N1 O2\n1.0\n3.762837 0.014676 0.724225\n0.443411 4.868445 0.514676\n-0.039192 0.032541 7.436941\nH C S N O\n3 6 1 1 2\ndirect\n0.217343 0.387698 0.242438 H\n0.154742 0.371393 0.604129 H\n0.492031 0.223574 0.902094 H\n0.346242 0.226275 0.326721 C\n0.312409 0.217744 0.520648 C\n0.493050 0.983455 0.593920 C\n0.558171 0.000615 0.256681 C\n0.530831 0.852822 0.778851 C\n0.671608 0.888505 0.078230 C\n0.703796 0.776199 0.427407 S\n0.539495 0.012797 0.920694 N\n0.569122 0.597931 0.798004 O\n0.876692 0.675391 0.070174 O\n",
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{
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"structure_string": "H6 C12 S4 N2 O2\n1.0\n4.590250 0.043249 0.539146\n1.846374 7.021522 2.394235\n0.139998 0.008705 9.760758\nH C S N O\n6 12 4 2 2\ndirect\n0.527480 0.480654 0.280104 H\n0.527481 0.980653 0.780104 H\n0.855521 0.302881 0.097937 H\n0.855522 0.802880 0.597937 H\n0.857082 0.882492 0.082630 H\n0.857084 0.382492 0.582630 H\n0.618740 0.928122 0.303883 C\n0.618741 0.428122 0.803883 C\n0.900128 0.768469 0.297622 C\n0.900129 0.268468 0.797622 C\n0.221066 0.148296 0.604511 C\n0.221064 0.648296 0.104511 C\n0.526703 0.478446 0.933523 C\n0.646460 0.914153 0.571544 C\n0.646459 0.414153 0.071544 C\n0.474518 0.009254 0.668634 C\n0.474516 0.509255 0.168634 C\n0.526703 0.978446 0.433523 C\n0.413686 0.539753 0.656448 S\n0.413686 0.039754 0.156448 S\n0.195409 0.661995 0.925774 S\n0.195409 0.161996 0.425773 S\n0.994979 0.773016 0.157008 N\n0.994980 0.273016 0.657008 N\n0.024258 0.145411 0.904334 O\n0.024256 0.645411 0.404334 O\n",
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"formula_full": "H5 Pb1 C1 I3 N2",
"formula_reduced": "H5PbCI3N2",
"formula_anonymous": "ABC2D3E5",
"energy_above_hull": 2.8686113454166664,
"spacegroup": 25
},
{
"id": "jvasp-112038",
"created_at": "2022-09-04T14:38:43.117325Z",
"updated_at": "2022-09-04T14:38:43.117343Z",
"structure_string": "H6 C10 S2 N2 O4\n1.0\n4.964669 0.103699 -0.680646\n-1.214038 6.283037 -0.758167\n-0.016351 -0.278800 8.396299\nH C S N O\n6 10 2 2 4\ndirect\n0.370140 0.758342 0.244443 H\n0.370200 0.758320 0.744419 H\n0.320459 0.357567 0.097361 H\n0.320444 0.357536 0.597334 H\n0.229980 0.149344 0.802274 H\n0.229915 0.149331 0.302253 H\n0.836990 0.208151 0.328840 C\n0.837039 0.208145 0.828842 C\n0.987291 0.767891 0.591993 C\n0.987239 0.767882 0.091993 C\n0.939592 0.396746 0.453939 C\n0.172657 0.460494 0.570725 C\n0.172658 0.460509 0.070740 C\n0.200878 0.674281 0.651276 C\n0.200839 0.674293 0.151290 C\n0.939612 0.396742 0.953941 C\n0.746585 0.598344 0.944772 S\n0.746599 0.598369 0.444784 S\n0.025587 0.081546 0.786719 N\n0.025520 0.081542 0.286708 N\n0.593859 0.166798 0.758952 O\n0.941667 0.972320 0.121246 O\n0.941768 0.972342 0.621248 O\n0.593804 0.166816 0.258961 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
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"density_atomic": 0.09173749563078322,
"volume": 261.61603644155525,
"volume_molar": 6.564535818851397,
"formula_full": "H6 C10 S2 N2 O4",
"formula_reduced": "H3C5SNO2",
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"spacegroup": 1
}
]
}