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{
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{
"id": "oqmd-676875",
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"structure_string": "P12 C12 N24 Cl36\n1.0\n15.516435 0.000000 0.000000\n0.000000 10.259124 0.000000\n-1.780929 0.000000 10.968718\nC Cl N P\n12 36 24 12\ndirect\n0.380967 0.054627 0.032155 C\n0.803453 0.664039 0.150210 C\n0.842347 0.032867 0.249156 C\n0.157653 0.532867 0.250844 C\n0.196547 0.164039 0.349790 C\n0.619033 0.554627 0.467845 C\n0.380967 0.445373 0.532155 C\n0.803453 0.835961 0.650210 C\n0.842347 0.467133 0.749156 C\n0.157653 0.967133 0.750844 C\n0.196547 0.335961 0.849790 C\n0.619033 0.945373 0.967845 C\n0.236443 0.783314 0.018435 Cl\n0.056643 0.166953 0.021589 Cl\n0.102027 0.519931 0.099971 Cl\n0.364804 0.446040 0.112896 Cl\n0.441663 0.939720 0.129291 Cl\n0.572265 0.652395 0.129514 Cl\n0.616650 0.247066 0.147271 Cl\n0.771760 0.524027 0.223595 Cl\n0.044467 0.842900 0.248138 Cl\n0.955533 0.342900 0.251862 Cl\n0.228240 0.024027 0.276405 Cl\n0.383350 0.747066 0.352729 Cl\n0.427735 0.152395 0.370486 Cl\n0.558337 0.439720 0.370709 Cl\n0.635196 0.946040 0.387104 Cl\n0.897973 0.019931 0.400029 Cl\n0.943357 0.666953 0.478411 Cl\n0.763557 0.283314 0.481565 Cl\n0.236443 0.716686 0.518435 Cl\n0.056643 0.333047 0.521589 Cl\n0.102027 0.980069 0.599971 Cl\n0.364804 0.053960 0.612896 Cl\n0.441663 0.560280 0.629291 Cl\n0.572265 0.847605 0.629514 Cl\n0.616650 0.252934 0.647271 Cl\n0.771760 0.975973 0.723595 Cl\n0.044467 0.657100 0.748138 Cl\n0.955533 0.157100 0.751862 Cl\n0.228240 0.475973 0.776405 Cl\n0.383350 0.752934 0.852729 Cl\n0.427735 0.347605 0.870486 Cl\n0.558337 0.060280 0.870709 Cl\n0.635196 0.553960 0.887104 Cl\n0.897973 0.480069 0.900029 Cl\n0.943357 0.833047 0.978411 Cl\n0.763557 0.216686 0.981565 Cl\n0.749072 0.719663 0.062859 N\n0.670533 0.985255 0.066232 N\n0.395673 0.175426 0.069054 N\n0.868244 0.966253 0.161258 N\n0.883571 0.702480 0.192766 N\n0.776543 0.115811 0.237683 N\n0.223457 0.615811 0.262317 N\n0.116429 0.202480 0.307234 N\n0.131756 0.466253 0.338742 N\n0.604327 0.675426 0.430946 N\n0.329467 0.485255 0.433768 N\n0.250928 0.219663 0.437141 N\n0.749072 0.780337 0.562859 N\n0.670533 0.514745 0.566232 N\n0.395673 0.324574 0.569054 N\n0.868244 0.533747 0.661258 N\n0.883571 0.797520 0.692766 N\n0.776543 0.384189 0.737683 N\n0.223457 0.884189 0.762317 N\n0.116429 0.297520 0.807234 N\n0.131756 0.033747 0.838742 N\n0.604327 0.824574 0.930946 N\n0.329467 0.014745 0.933768 N\n0.250928 0.280337 0.937141 N\n0.648862 0.701638 0.006601 P\n0.709308 0.123979 0.110671 P\n0.923786 0.837828 0.151486 P\n0.076214 0.337828 0.348514 P\n0.290692 0.623979 0.389329 P\n0.351138 0.201638 0.493399 P\n0.648862 0.798362 0.506601 P\n0.709308 0.376021 0.610671 P\n0.923786 0.662172 0.651486 P\n0.076214 0.162172 0.848514 P\n0.290692 0.876021 0.889329 P\n0.351138 0.298362 0.993399 P\n",
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{
"id": "oqmd-687115",
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"structure_string": "H36 C12 S8 N8 Cl4 O16\n1.0\n6.394328 0.000000 0.000000\n-1.060757 12.085175 0.000000\n-1.855493 -6.082278 10.960019\nC Cl H N O S\n12 4 36 8 16 8\ndirect\n0.867949 0.807356 0.096232 C\n0.561542 0.291931 0.160005 C\n0.148643 0.993430 0.212544 C\n0.812099 0.493864 0.288245 C\n0.885062 0.945885 0.314907 C\n0.616367 0.391744 0.381684 C\n0.383633 0.608256 0.618316 C\n0.114938 0.054115 0.685093 C\n0.187901 0.506136 0.711755 C\n0.851357 0.006570 0.787456 C\n0.438458 0.708069 0.839995 C\n0.132051 0.192644 0.903768 C\n0.208980 0.475445 0.085412 Cl\n0.606125 0.848075 0.485247 Cl\n0.393875 0.151925 0.514753 Cl\n0.791020 0.524555 0.914588 Cl\n0.905737 0.806913 0.014650 H\n0.698143 0.771894 0.083015 H\n0.643103 0.266046 0.083985 H\n0.966614 0.751513 0.122643 H\n0.167019 0.991976 0.127682 H\n0.442051 0.349649 0.154975 H\n0.482277 0.208182 0.159839 H\n0.875035 0.475254 0.206902 H\n0.249474 0.933230 0.230224 H\n0.189410 0.089552 0.289769 H\n0.683217 0.548781 0.294934 H\n0.718313 0.904319 0.301046 H\n0.992680 0.890900 0.337350 H\n0.938826 0.544076 0.370767 H\n0.560074 0.300137 0.374095 H\n0.481137 0.439451 0.375535 H\n0.917790 0.044829 0.386438 H\n0.733254 0.451099 0.466864 H\n0.266746 0.548901 0.533136 H\n0.082210 0.955171 0.613562 H\n0.518863 0.560549 0.624465 H\n0.439926 0.699863 0.625905 H\n0.061174 0.455924 0.629233 H\n0.007320 0.109100 0.662650 H\n0.281687 0.095681 0.698954 H\n0.316783 0.451219 0.705066 H\n0.810590 0.910448 0.710231 H\n0.750526 0.066770 0.769776 H\n0.124965 0.524746 0.793098 H\n0.517723 0.791818 0.840161 H\n0.557949 0.650351 0.845025 H\n0.832981 0.008024 0.872318 H\n0.033386 0.248487 0.877357 H\n0.356897 0.733954 0.916015 H\n0.301857 0.228106 0.916985 H\n0.094263 0.193087 0.985350 H\n0.923115 0.939645 0.199113 N\n0.267230 0.742904 0.263689 N\n0.821466 0.163820 0.272892 N\n0.719360 0.370807 0.277319 N\n0.280640 0.629193 0.722681 N\n0.178534 0.836180 0.727108 N\n0.732770 0.257096 0.736311 N\n0.076885 0.060355 0.800887 N\n0.791077 0.015444 0.043084 O\n0.312700 0.689199 0.058613 O\n0.536849 0.975215 0.156637 O\n0.034781 0.270914 0.177297 O\n0.596623 0.652259 0.188747 O\n0.333267 0.611207 0.371640 O\n0.077133 0.362666 0.401563 O\n0.154080 0.798746 0.455487 O\n0.845920 0.201254 0.544513 O\n0.922867 0.637334 0.598437 O\n0.666733 0.388793 0.628360 O\n0.403377 0.347741 0.811253 O\n0.965219 0.729086 0.822703 O\n0.463151 0.024785 0.843363 O\n0.687300 0.310801 0.941387 O\n0.208923 0.984556 0.956916 O\n0.374607 0.657492 0.153598 S\n0.743378 0.030332 0.155664 S\n0.948857 0.284813 0.280602 S\n0.306082 0.734242 0.386632 S\n0.693918 0.265758 0.613368 S\n0.051143 0.715187 0.719398 S\n0.256622 0.969668 0.844336 S\n0.625393 0.342508 0.846402 S\n",
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{
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"structure_string": "Be4 H48 C16 S8 Br8\n1.0\n10.163228 0.000000 0.000000\n0.000000 9.977597 0.000000\n0.000000 0.000000 10.730474\nBe Br C H S\n4 8 16 48 8\ndirect\n0.000000 0.198992 0.250000 Be\n0.500000 0.698992 0.250000 Be\n0.500000 0.301008 0.750000 Be\n0.000000 0.801008 0.750000 Be\n0.984286 0.309783 0.081019 Br\n0.515714 0.809783 0.081019 Br\n0.015714 0.309783 0.418981 Br\n0.484286 0.809783 0.418981 Br\n0.515714 0.190217 0.581019 Br\n0.984286 0.690217 0.581019 Br\n0.484286 0.190217 0.918981 Br\n0.015714 0.690217 0.918981 Br\n0.176114 0.002916 0.088871 C\n0.323886 0.502916 0.088871 C\n0.693157 0.152674 0.233274 C\n0.806843 0.652674 0.233274 C\n0.306843 0.152674 0.266726 C\n0.193157 0.652674 0.266726 C\n0.823886 0.002916 0.411129 C\n0.676114 0.502916 0.411129 C\n0.323886 0.497084 0.588871 C\n0.176114 0.997084 0.588871 C\n0.806843 0.347326 0.733274 C\n0.693157 0.847326 0.733274 C\n0.193157 0.347326 0.766726 C\n0.306843 0.847326 0.766726 C\n0.676114 0.497084 0.911129 C\n0.823886 0.997084 0.911129 C\n0.178654 0.090619 0.027242 H\n0.321346 0.590619 0.027242 H\n0.408598 0.439221 0.066046 H\n0.091402 0.939221 0.066046 H\n0.232547 0.444608 0.080532 H\n0.267453 0.944608 0.080532 H\n0.700108 0.205650 0.143979 H\n0.799892 0.705650 0.143979 H\n0.316190 0.224299 0.189720 H\n0.183810 0.724299 0.189720 H\n0.609889 0.082855 0.231647 H\n0.890111 0.582855 0.231647 H\n0.390111 0.082855 0.268353 H\n0.109889 0.582855 0.268353 H\n0.683810 0.224299 0.310280 H\n0.816190 0.724299 0.310280 H\n0.299892 0.205650 0.356021 H\n0.200108 0.705650 0.356021 H\n0.767453 0.444608 0.419468 H\n0.732547 0.944608 0.419468 H\n0.591402 0.439221 0.433954 H\n0.908598 0.939221 0.433954 H\n0.821346 0.090619 0.472758 H\n0.678654 0.590619 0.472758 H\n0.321346 0.409381 0.527242 H\n0.178654 0.909381 0.527242 H\n0.091402 0.060779 0.566046 H\n0.408598 0.560779 0.566046 H\n0.267453 0.055392 0.580532 H\n0.232547 0.555392 0.580532 H\n0.799892 0.294350 0.643979 H\n0.700108 0.794350 0.643979 H\n0.183810 0.275701 0.689720 H\n0.316190 0.775701 0.689720 H\n0.890111 0.417145 0.731647 H\n0.609889 0.917145 0.731647 H\n0.109889 0.417145 0.768353 H\n0.390111 0.917145 0.768353 H\n0.816190 0.275701 0.810280 H\n0.683810 0.775701 0.810280 H\n0.200108 0.294350 0.856021 H\n0.299892 0.794350 0.856021 H\n0.732547 0.055392 0.919468 H\n0.767453 0.555392 0.919468 H\n0.908598 0.060779 0.933954 H\n0.591402 0.560779 0.933954 H\n0.678654 0.409381 0.972758 H\n0.821346 0.909381 0.972758 H\n0.158844 0.055646 0.248521 S\n0.341156 0.555646 0.248521 S\n0.841156 0.055646 0.251479 S\n0.658844 0.555646 0.251479 S\n0.341156 0.444354 0.748521 S\n0.158844 0.944354 0.748521 S\n0.658844 0.444354 0.751479 S\n0.841156 0.944354 0.751479 S\n",
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"volume_molar": 7.800961779140629,
"formula_full": "Be4 H48 C16 S8 Br8",
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{
"id": "oqmd-33781",
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