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{
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{
"id": "jvasp-101823",
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"structure_string": "H4 C6 S2 O4\n1.0\n5.338804 0.013718 0.473181\n2.167993 5.032535 0.332034\n0.130679 -0.011362 7.669391\nH C S O\n4 6 2 4\ndirect\n0.703144 0.439344 0.068003 H\n0.203121 0.439392 0.568005 H\n0.575267 0.763804 0.154536 H\n0.075282 0.763841 0.654551 H\n0.725545 0.557166 0.170672 C\n0.225548 0.557194 0.670677 C\n0.004168 0.564692 0.143827 C\n0.504178 0.564697 0.643824 C\n0.182200 0.444882 0.850062 C\n0.682193 0.444865 0.350060 C\n0.274740 0.129580 0.900229 S\n0.774706 0.129568 0.400234 S\n0.063407 0.642831 0.966393 O\n0.563420 0.642822 0.466387 O\n0.159594 0.541008 0.251580 O\n0.659613 0.541008 0.751574 O\n",
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{
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"structure_string": "Sr2 H8 O6\n1.0\n3.922629 -0.011761 -0.008578\n-0.388182 5.675856 -0.005688\n-0.299648 -0.094374 7.419214\nSr H O\n2 8 6\ndirect\n0.991486 0.363596 0.292829 Sr\n0.986170 0.633690 0.768215 Sr\n0.323002 0.963158 0.154702 H\n0.781169 0.853669 0.137233 H\n0.785872 0.100327 0.658725 H\n0.201933 0.104894 0.659863 H\n0.482780 0.390109 0.557450 H\n0.485464 0.824847 0.576545 H\n0.452725 0.274917 0.010296 H\n0.595365 0.552209 0.019685 H\n0.906854 0.718253 0.100676 O\n0.002448 0.206875 0.630214 O\n0.464027 0.110910 0.180723 O\n0.486810 0.917613 0.690721 O\n0.526686 0.527263 0.481371 O\n0.457855 0.429011 0.936724 O\n",
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{
"id": "jvasp-103826",
"created_at": "2022-09-04T14:36:53.812192Z",
"updated_at": "2022-09-04T14:36:53.812208Z",
"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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{
"id": "jvasp-103879",
"created_at": "2022-09-04T14:36:53.869286Z",
"updated_at": "2022-09-04T14:36:53.869305Z",
"structure_string": "Sn1 H16 C9 O6\n1.0\n4.551770 -0.038473 -0.064664\n0.307901 6.773983 2.405101\n0.016435 -0.209437 8.916271\nSn H C O\n1 16 9 6\ndirect\n0.022383 0.113500 0.121667 Sn\n0.929151 0.570240 0.530352 H\n0.833112 0.423482 0.720198 H\n0.060149 0.762432 0.266052 H\n0.417149 0.289394 0.586112 H\n0.784185 0.219473 0.558165 H\n0.796006 0.472783 0.297494 H\n0.432993 0.557072 0.320197 H\n0.329948 0.325120 0.922976 H\n0.765395 0.910896 0.526048 H\n0.379606 0.703209 0.496159 H\n0.355322 0.587798 0.700104 H\n0.498361 0.645266 0.939482 H\n0.833398 0.675921 0.030928 H\n-0.002746 0.684653 0.784020 H\n0.962247 0.934463 0.768598 H\n0.453293 0.941776 0.633505 H\n0.673969 0.748281 0.934619 C\n0.836741 0.803354 0.777582 C\n0.511147 0.654856 0.606923 C\n0.636987 0.839307 0.630801 C\n0.626694 0.344694 0.531778 C\n0.743629 0.498862 0.600942 C\n0.458267 0.285013 0.277865 C\n0.549260 0.923024 0.974958 C\n0.583976 0.427679 0.350919 C\n0.604977 0.210805 0.187890 O\n0.133888 0.355360 0.955581 O\n0.925737 0.862388 0.282275 O\n0.699679 0.077705 0.948548 O\n0.294279 0.909403 0.035674 O\n0.187788 0.241018 0.300515 O\n",
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{
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"created_at": "2022-09-04T14:36:53.933192Z",
"updated_at": "2022-09-04T14:36:53.933215Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.553613 0.095437 0.552346\n2.460388 4.450586 0.845314\n0.545781 0.252527 12.058698\nZn H C O\n1 14 9 4\ndirect\n0.772006 0.889473 0.831032 Zn\n0.708999 0.012416 0.373557 H\n0.813020 0.712775 0.116463 H\n0.147622 0.657501 0.190883 H\n0.528653 0.567300 0.303935 H\n0.858759 0.529172 0.374745 H\n0.021877 -0.015127 0.450950 H\n0.498409 0.057461 0.572846 H\n0.219073 0.309576 0.000066 H\n0.567885 0.236483 0.072924 H\n0.958313 0.168263 0.184877 H\n0.289800 0.114037 0.259769 H\n0.843235 0.278321 0.617283 H\n0.552708 0.638402 0.543332 H\n0.249523 0.407797 0.487467 H\n0.359213 0.653265 0.960544 C\n0.315432 0.413549 0.045071 C\n0.064795 0.540422 0.146868 C\n0.035736 0.287040 0.230228 C\n0.505249 0.254533 0.518655 C\n0.768781 0.144833 0.418272 C\n0.580848 0.422681 0.591891 C\n0.338096 0.493711 0.696472 C\n0.785394 0.401405 0.332881 C\n0.107132 0.889882 0.914971 O\n0.407764 0.307432 0.788231 O\n0.056602 0.745472 0.688894 O\n0.661378 0.610485 0.938679 O\n",
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{
"id": "jvasp-103883",
"created_at": "2022-09-04T14:36:55.635981Z",
"updated_at": "2022-09-04T14:36:55.636004Z",
"structure_string": "Ti1 H18 C10 O4\n1.0\n4.853474 0.105298 0.984339\n0.899336 6.539061 1.421801\n-0.221833 -0.099609 8.851490\nTi H C O\n1 18 10 4\ndirect\n0.252022 0.259730 0.813203 Ti\n0.429357 0.623734 0.126061 H\n0.481583 0.389806 0.253497 H\n0.945114 0.635280 0.087996 H\n0.000754 0.399109 0.210457 H\n0.870743 0.579803 0.675575 H\n0.004979 0.657836 0.360491 H\n0.696383 0.557971 0.434050 H\n0.223581 0.564966 0.577494 H\n0.129581 0.662718 0.758426 H\n0.423501 0.859063 0.280471 H\n-0.019469 0.920204 0.920738 H\n0.507418 0.881756 0.550871 H\n0.439639 0.117678 0.429004 H\n0.205189 0.955016 0.050068 H\n0.953155 0.133569 0.368623 H\n0.024250 0.897301 0.491158 H\n0.353117 0.853983 0.874061 H\n0.731329 0.958176 0.200652 H\n0.585030 0.486609 0.153369 C\n0.848584 0.540187 0.190904 C\n0.800583 0.650215 0.331191 C\n0.631260 0.866924 0.305449 C\n0.594576 0.977998 0.445092 C\n0.636486 0.376074 0.015577 C\n0.844906 0.141034 0.610032 C\n0.090084 0.552870 0.691267 C\n0.181602 0.959788 0.927889 C\n0.864605 0.033815 0.472163 C\n0.877574 0.328120 0.949266 O\n0.066012 0.169952 0.646009 O\n0.602278 0.198079 0.685502 O\n0.418065 0.336635 0.972123 O\n",
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{
"id": "jvasp-101927",
"created_at": "2022-09-04T14:36:54.264575Z",
"updated_at": "2022-09-04T14:36:54.264596Z",
"structure_string": "Zn1 H20 C12 O4\n1.0\n3.902886 -0.069655 0.102818\n2.059086 4.228750 0.913827\n-0.661749 0.085229 17.312259\nZn H C O\n1 20 12 4\ndirect\n0.725506 0.084406 0.846454 Zn\n0.153416 0.628489 0.539317 H\n0.015549 0.006910 0.632318 H\n0.274896 0.789047 0.029135 H\n0.142885 0.507365 0.189940 H\n0.517107 0.615739 0.170751 H\n0.406372 0.355710 0.339962 H\n0.784453 0.451448 0.313810 H\n0.695282 0.188432 0.486466 H\n0.073698 0.279959 0.457723 H\n0.930256 0.645734 0.032807 H\n0.397430 0.088530 0.600550 H\n0.395593 0.113097 0.101181 H\n0.774088 0.215710 0.084896 H\n0.605724 0.960589 0.251585 H\n-0.013027 0.052993 0.226832 H\n0.869355 0.799648 0.396591 H\n0.248200 0.890453 0.368440 H\n0.457136 0.439413 0.681569 H\n0.836267 0.504407 0.644517 H\n0.532341 0.713805 0.508330 H\n0.321511 0.500241 0.947365 C\n0.235620 0.574783 0.028498 C\n0.474835 0.310122 0.097126 C\n0.440223 0.416445 0.176037 C\n0.694623 0.153547 0.243618 C\n0.696524 0.257867 0.322039 C\n0.292993 0.905458 0.609164 C\n-0.019168 0.089250 0.466412 C\n0.250826 0.816595 0.530112 C\n0.564618 0.619745 0.669201 C\n0.670738 0.675524 0.747593 C\n-0.039143 0.991182 0.387723 C\n0.221045 0.723788 0.887705 O\n0.852713 0.440347 0.802809 O\n0.586543 0.959195 0.753312 O\n0.505796 0.211116 0.943197 O\n",
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"formula_full": "Zn1 H20 C12 O4",
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{
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"updated_at": "2022-09-04T14:36:54.250613Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n3.838345 -0.200944 -0.361401\n-0.396977 4.922657 -0.378883\n0.398266 0.881922 15.875281\nH Pb C O\n20 1 12 4\ndirect\n0.495643 0.562487 0.402388 H\n0.891783 0.306019 0.487460 H\n0.160343 0.307341 0.929779 H\n0.580050 0.286963 0.978262 H\n0.377820 0.420868 0.781001 H\n0.815174 0.391778 0.815746 H\n0.595615 0.585239 0.633460 H\n0.037141 0.574712 0.668492 H\n0.797969 0.794982 0.492739 H\n0.241193 0.795116 0.527707 H\n-0.015361 0.046322 0.354543 H\n0.428161 0.041227 0.389054 H\n0.377331 0.800843 0.891527 H\n0.799209 0.749811 0.929371 H\n0.541034 0.915264 0.754094 H\n0.976986 0.893992 0.790031 H\n0.716580 0.091836 0.619142 H\n0.156626 0.084777 0.654706 H\n0.073417 0.556218 0.355286 H\n0.334045 0.306109 0.521991 H\n0.008817 0.935783 0.161144 Pb\n0.295231 0.566344 0.039167 C\n0.396355 0.431511 0.959194 C\n0.553125 0.642594 0.899115 C\n0.619433 0.535956 0.811368 C\n0.742886 0.775745 0.757126 C\n0.825940 0.705421 0.667239 C\n0.206767 0.159247 0.393279 C\n0.021383 0.916957 0.528489 C\n0.112659 0.185449 0.484859 C\n0.299690 0.440983 0.358235 C\n0.456372 0.459761 0.272931 C\n0.930753 -0.036227 0.619306 C\n0.072650 0.442373 0.084620 O\n0.507939 0.700215 0.244611 O\n0.536795 0.249096 0.236197 O\n0.430496 0.815528 0.056695 O\n",
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{
"id": "jvasp-52227",
"created_at": "2022-09-04T14:36:54.446994Z",
"updated_at": "2022-09-04T14:36:54.447010Z",
"structure_string": "Tb1 Bi5 O9\n1.0\n3.804129 0.035718 0.058911\n0.225402 6.945999 -0.032555\n2.027546 0.917981 9.299052\nTb Bi O\n1 5 9\ndirect\n0.031956 0.987609 0.017963 Tb\n0.172951 0.403583 0.654593 Bi\n0.525721 0.459671 0.994326 Bi\n0.330222 0.107955 0.348216 Bi\n0.846454 0.616603 0.327920 Bi\n0.647832 0.876270 0.660327 Bi\n0.824443 0.196633 0.553188 O\n0.175205 0.754469 0.539717 O\n0.357956 0.440043 0.301893 O\n0.470726 0.148643 0.106734 O\n0.081869 0.297187 0.889688 O\n0.625346 0.904819 0.887425 O\n0.640590 0.548560 0.741894 O\n0.907756 0.944076 0.275352 O\n0.965226 0.648099 0.093067 O\n",
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{
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"created_at": "2022-09-04T14:36:54.528764Z",
"updated_at": "2022-09-04T14:36:54.528790Z",
"structure_string": "H12 C18 S2 O2\n1.0\n5.855132 0.009787 1.920325\n4.419077 6.953526 0.221977\n0.068522 -0.110861 8.489343\nH C S O\n12 18 2 2\ndirect\n0.216220 0.420128 0.992630 H\n0.977003 0.721791 0.700205 H\n0.937899 0.439612 0.317397 H\n0.937899 0.439612 0.817397 H\n0.704531 0.736933 0.530317 H\n0.704531 0.736933 0.030317 H\n0.977004 0.721791 0.200205 H\n0.593044 0.218467 0.722530 H\n0.885126 0.233947 0.148790 H\n0.885126 0.233947 0.648790 H\n0.216219 0.420128 0.492630 H\n0.593044 0.218467 0.222530 H\n0.738625 0.230741 0.761667 C\n0.192006 0.924728 0.749562 C\n0.192006 0.924728 0.249562 C\n0.189168 0.658067 0.618719 C\n0.189168 0.658067 0.118719 C\n0.322961 0.489502 0.501941 C\n0.322962 0.489502 0.001941 C\n0.738625 0.230741 0.261667 C\n0.328060 0.746427 0.632721 C\n0.601369 0.664198 0.023588 C\n0.592934 0.410018 0.391926 C\n0.592935 0.410018 0.891926 C\n0.601369 0.664198 0.523588 C\n0.729239 0.500205 0.404181 C\n0.729239 0.500205 0.904181 C\n0.886911 0.046414 0.330650 C\n0.886912 0.046414 0.830650 C\n0.328060 0.746427 0.132721 C\n0.336822 0.018711 0.311375 S\n0.336822 0.018711 0.811374 S\n0.766393 0.002209 0.451130 O\n0.766391 0.002209 0.951131 O\n",
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{
"id": "jvasp-101882",
"created_at": "2022-09-04T14:36:54.869362Z",
"updated_at": "2022-09-04T14:36:54.869381Z",
"structure_string": "Sn1 H4 C3 O6\n1.0\n4.567388 -0.014961 -0.093348\n-0.650702 4.875326 -1.474005\n0.058160 -0.124099 6.705163\nSn H C O\n1 4 3 6\ndirect\n0.127067 0.133586 0.857375 Sn\n0.519581 0.656647 0.288288 H\n0.453769 0.450052 0.460371 H\n0.338418 0.604885 0.877794 H\n0.147400 0.956755 0.152849 H\n0.816188 0.347166 0.258329 C\n0.806484 0.773797 0.556942 C\n0.624432 0.553251 0.386045 C\n0.365511 0.421931 0.775967 O\n0.280678 0.927024 0.033740 O\n0.899084 0.398008 0.084859 O\n0.885320 0.157292 0.319390 O\n0.689192 0.937713 0.711450 O\n0.089294 0.804145 0.557518 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 2.8502683985737183,
"density_atomic": 0.0943226438921539,
"volume": 148.42671305956225,
"volume_molar": 6.384618275634386,
"formula_full": "Sn1 H4 C3 O6",
"formula_reduced": "SnH4(CO2)3",
"formula_anonymous": "AB3C4D6",
"energy_above_hull": 3.7528987642857135,
"spacegroup": 1
},
{
"id": "jvasp-104166",
"created_at": "2022-09-04T14:36:54.894165Z",
"updated_at": "2022-09-04T14:36:54.894178Z",
"structure_string": "H14 C16 N2 O2\n1.0\n5.677266 -0.001105 -1.457931\n-2.296212 7.139285 -1.188756\n-0.023865 -0.062967 7.404979\nH C N O\n14 16 2 2\ndirect\n0.060845 0.253011 0.027801 H\n0.902740 0.418713 0.371465 H\n0.695314 0.486402 0.199894 H\n0.709776 0.736862 0.060431 H\n0.331918 0.557301 0.995817 H\n0.652819 0.685998 0.429204 H\n0.604336 0.759184 0.723331 H\n0.211625 0.560532 0.652125 H\n0.141911 0.985926 0.503978 H\n0.169577 0.229642 0.365354 H\n0.658389 0.044702 0.949161 H\n0.766916 0.022419 0.289569 H\n0.117172 0.190198 0.735142 H\n0.338887 0.908129 0.671486 H\n0.172260 0.601348 0.935566 C\n0.087271 0.623499 0.251035 C\n0.821335 0.699070 0.972117 C\n0.761244 0.712552 0.783704 C\n0.866306 0.540616 0.321469 C\n0.029597 0.644419 0.053573 C\n0.896167 0.658179 0.662486 C\n0.104269 0.602011 0.742498 C\n0.351105 0.150151 0.964716 C\n0.276564 0.188207 0.274482 C\n0.216883 0.204380 0.086664 C\n0.314830 0.033689 0.623408 C\n0.477367 0.124501 0.351846 C\n0.613662 0.074408 0.231302 C\n0.551624 0.084347 0.040787 C\n0.536038 0.104334 0.549932 C\n0.281960 0.162724 0.776833 N\n0.820381 0.662827 0.472666 N\n0.749686 0.124296 0.651350 O\n0.301941 0.651019 0.356340 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.4777540726740634,
"density_atomic": 0.11362389951600343,
"volume": 299.23282113030496,
"volume_molar": 5.300065202525291,
"formula_full": "H14 C16 N2 O2",
"formula_reduced": "H7C8NO",
"formula_anonymous": "ABC7D8",
"energy_above_hull": 5.435026867647058,
"spacegroup": 1
}
]
}