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{
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{
"id": "jvasp-103975",
"created_at": "2022-09-04T14:36:40.928176Z",
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"structure_string": "Cd1 H12 C8 O4\n1.0\n4.018815 -0.061494 -0.397828\n-0.995008 4.142255 -0.038612\n-0.158509 0.002617 12.091583\nCd H C O\n1 12 8 4\ndirect\n0.243137 0.742256 0.184350 Cd\n0.669347 0.795640 0.575292 H\n0.281992 0.911884 0.944440 H\n0.710657 0.027710 0.909859 H\n0.998744 0.871073 0.754949 H\n0.401613 0.935655 0.705079 H\n0.896821 0.362853 0.651712 H\n0.034406 0.824014 0.506463 H\n0.172492 0.418843 0.850499 H\n0.582604 0.488590 0.803878 H\n0.442026 0.928780 0.408723 H\n0.621566 0.331479 0.461684 H\n0.279559 0.392020 0.591187 H\n0.598375 0.339663 0.030979 C\n0.489988 0.119305 0.927826 C\n0.366326 0.297012 0.826922 C\n0.210223 0.061667 0.727985 C\n0.868693 0.968314 0.536045 C\n0.682837 0.107424 0.436091 C\n0.887424 0.175551 0.337568 C\n0.069250 0.219325 0.625761 C\n0.418698 0.282696 0.113643 O\n0.121636 0.434881 0.338123 O\n0.817782 0.956874 0.257572 O\n0.856999 0.580428 0.030151 O\n",
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{
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"structure_string": "Ba1 Ga2 Si1 Se6\n1.0\n6.295310 0.016008 -1.476750\n-1.207717 6.380232 -1.076440\n-0.063072 0.047662 6.703247\nBa Ga Si Se\n1 2 1 6\ndirect\n0.994087 0.979870 0.964795 Ba\n0.529897 0.376300 0.798071 Ga\n0.794504 0.516848 0.388631 Ga\n0.375865 0.808146 0.529281 Si\n0.696980 0.864996 0.438729 Se\n0.432683 0.725784 0.857537 Se\n0.883104 0.432290 0.734533 Se\n0.121886 0.580135 0.258881 Se\n0.235210 0.113075 0.546445 Se\n0.568095 0.234964 0.115409 Se\n",
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{
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"structure_string": "H16 C26 O4\n1.0\n3.706368 -0.086705 -0.341050\n-1.052873 8.481179 -1.065546\n-0.022001 -0.287720 14.209550\nH C O\n16 26 4\ndirect\n0.930362 0.990282 0.062434 H\n0.635900 0.427539 0.265953 H\n0.201971 0.707959 0.495344 H\n0.701982 0.707959 0.995345 H\n0.028130 0.231608 0.565337 H\n0.528136 0.231607 0.065337 H\n0.969791 0.928650 0.823629 H\n0.469795 0.928650 0.323629 H\n0.135902 0.427539 0.765953 H\n0.515399 0.060645 0.907826 H\n0.745810 0.644807 0.757222 H\n0.245817 0.644806 0.257222 H\n0.625807 0.593891 0.424102 H\n0.125816 0.593891 0.924103 H\n0.430355 0.990282 0.562434 H\n0.015399 0.060646 0.407827 H\n0.823229 0.233548 0.326211 C\n0.777133 0.913827 0.104308 C\n0.277126 0.913826 0.604308 C\n0.217210 0.478490 0.920266 C\n0.717204 0.478490 0.420265 C\n0.720609 0.385526 0.332064 C\n0.150269 0.756456 0.566864 C\n0.220611 0.385527 0.832065 C\n0.355549 0.150079 0.728788 C\n0.855552 0.150079 0.228788 C\n0.323229 0.233548 0.826212 C\n0.650278 0.756457 0.066865 C\n0.959503 0.660034 0.622994 C\n0.425575 0.176544 0.910750 C\n0.832045 0.421164 0.503548 C\n0.332052 0.421163 0.003549 C\n0.219089 0.979250 0.697196 C\n0.719094 0.979251 0.197197 C\n0.925574 0.176546 0.410750 C\n0.900517 0.722256 0.716163 C\n0.400524 0.722255 0.216164 C\n0.935327 0.270859 0.499307 C\n0.435331 0.270858 -0.000693 C\n0.026901 0.880451 0.752356 C\n0.526907 0.880451 0.252356 C\n0.459511 0.660033 0.122995 C\n0.497613 0.230394 0.672266 O\n0.325561 0.502711 0.095171 O\n0.825551 0.502712 0.595171 O\n-0.002385 0.230394 0.172267 O\n",
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{
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"structure_string": "Fe1 Si4 P4\n1.0\n4.916945 0.003588 -0.001542\n-1.872457 -5.270236 -0.001679\n-2.251857 0.274651 -5.678503\nFe Si P\n1 4 4\ndirect\n0.999506 0.000780 0.000235 Fe\n0.680692 0.222482 0.783549 Si\n0.238873 0.661160 0.569064 Si\n0.344434 0.400338 0.114043 Si\n0.846855 0.028670 0.302480 Si\n0.156309 0.988452 0.691052 P\n0.634986 0.600370 0.882625 P\n0.762924 0.358410 0.435369 P\n0.328623 0.781041 0.230783 P\n",
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{
"id": "jvasp-101808",
"created_at": "2022-09-04T14:36:41.212655Z",
"updated_at": "2022-09-04T14:36:41.212678Z",
"structure_string": "H14 C14 N2 O2\n1.0\n3.921177 0.026368 0.076878\n0.240886 6.463906 1.314956\n-0.319079 0.114829 10.855893\nH C N O\n14 14 2 2\ndirect\n0.370907 0.070612 0.218730 H\n0.119505 0.809544 0.837670 H\n0.619514 0.309540 0.337668 H\n0.785376 0.113403 0.061961 H\n0.019082 0.356432 0.183075 H\n0.519070 0.856437 0.683076 H\n0.616135 0.029269 0.870911 H\n0.285368 0.613405 0.561962 H\n0.396103 0.829249 0.038339 H\n0.896099 0.329250 0.538338 H\n0.395246 0.242643 0.768769 H\n0.895251 0.742637 0.268771 H\n0.870894 0.570619 0.718731 H\n0.116146 0.529264 0.370912 H\n0.585116 0.098069 0.519340 C\n0.043399 0.657409 0.887752 C\n0.543404 0.157406 0.387752 C\n0.902315 0.522617 0.820912 C\n0.402322 0.022613 0.320912 C\n0.085118 0.598069 0.019341 C\n0.804715 0.325690 0.881903 C\n0.647101 0.182852 0.809017 C\n0.984959 0.403240 0.081397 C\n0.484952 0.903242 0.581397 C\n0.851316 0.268247 0.012421 C\n0.351312 0.768248 0.512421 C\n0.147107 0.682848 0.309018 C\n0.304718 0.825688 0.381904 C\n0.711080 0.241525 0.586132 N\n0.211084 0.741524 0.086133 N\n0.860281 0.145384 0.706078 O\n0.360287 0.645381 0.206079 O\n",
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"structure_string": "H10 C12 S4 N2\n1.0\n5.205299 0.038452 -0.466141\n-2.632139 6.402841 -2.490116\n-0.040112 0.035340 9.070974\nH C S N\n10 12 4 2\ndirect\n0.891709 0.863493 0.913295 H\n0.391708 0.363493 0.413295 H\n0.955327 0.506465 0.297093 H\n0.455328 0.006466 0.797093 H\n0.775503 0.663834 0.108301 H\n0.275504 0.163835 0.608301 H\n0.563807 0.655044 0.820975 H\n0.063806 0.155043 0.320975 H\n0.378240 0.185979 0.087226 H\n0.878241 0.685979 0.587226 H\n0.418939 0.064168 0.293863 C\n0.918939 0.564168 0.793862 C\n0.277192 0.219911 0.306166 C\n0.777192 0.719911 0.806166 C\n0.639548 0.860320 0.605054 C\n0.139547 0.360320 0.105055 C\n0.391958 0.062900 0.574770 C\n0.961966 0.508052 0.923900 C\n0.891957 0.562899 0.074770 C\n0.486424 0.979942 0.675833 C\n0.986423 0.479941 0.175833 C\n0.461966 0.008052 0.423901 C\n0.029830 0.465491 0.626358 S\n0.529829 0.965490 0.126358 S\n0.152874 0.347368 0.910178 S\n0.652874 0.847368 0.410178 S\n0.273895 0.262069 0.161041 N\n0.773896 0.762069 0.661041 N\n",
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"updated_at": "2022-09-04T14:36:41.586740Z",
"structure_string": "Sn1 H24 C13 O4\n1.0\n5.013811 -0.016018 0.503180\n-0.137122 6.910833 2.115181\n-0.027080 -0.100183 10.061020\nSn H C O\n1 24 13 4\ndirect\n0.972214 0.632058 0.996524 Sn\n0.520759 0.877902 0.396873 H\n0.617558 0.401756 0.181924 H\n0.936723 0.384916 0.250951 H\n0.975444 0.883337 0.744081 H\n0.081907 0.007127 0.862364 H\n0.241795 0.816559 0.522394 H\n0.876425 0.256295 0.127459 H\n0.956095 0.972929 0.313508 H\n0.084783 0.743466 0.323721 H\n0.421283 0.096091 0.152271 H\n0.142881 0.020830 0.083730 H\n0.310356 0.853686 0.795905 H\n0.462490 0.486501 0.409661 H\n0.722492 0.171994 0.444992 H\n0.916779 0.214766 0.679689 H\n-0.007304 0.420351 0.730295 H\n0.707204 0.189136 0.913365 H\n0.316426 0.397529 0.581980 H\n0.455850 0.196720 0.801889 H\n0.904917 0.499786 0.482992 H\n0.536601 0.082619 0.608405 H\n0.112787 0.146124 0.486368 H\n0.310249 0.226392 0.326433 H\n0.683911 0.617270 0.577641 H\n0.616491 0.282755 0.823049 C\n0.306004 0.125258 0.431810 C\n0.831056 0.345810 0.699284 C\n0.735302 0.474557 0.564347 C\n0.498057 0.391866 0.513368 C\n0.530576 0.184442 0.503838 C\n0.492497 0.448269 0.870060 C\n0.143107 0.894887 0.307573 C\n0.313447 0.917708 0.420893 C\n0.448527 0.815384 0.117881 C\n0.831818 0.385859 0.160574 C\n0.101834 0.876809 0.827857 C\n0.289921 0.972487 0.159669 C\n0.701809 0.835042 0.092047 O\n0.638561 0.592473 0.868648 O\n0.242007 0.433616 0.908959 O\n0.320316 0.665285 0.113014 O\n",
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"structure_string": "Hf1 H6 C5 O4\n1.0\n3.985767 -0.013379 -0.478762\n-2.057272 4.186348 -0.387770\n-0.006620 0.087738 8.401581\nHf H C O\n1 6 5 4\ndirect\n0.027112 0.201350 0.288592 Hf\n0.441655 0.114066 0.019938 H\n0.846407 0.641981 0.954125 H\n0.596592 0.323819 0.594892 H\n0.816873 0.733960 0.678341 H\n0.339177 0.460780 0.762066 H\n0.898674 0.193727 0.800454 H\n0.041678 0.604429 0.486153 C\n0.869806 0.530615 0.638199 C\n0.268744 0.571330 0.092859 C\n0.067196 0.440077 0.782103 C\n0.122742 0.661004 0.937230 C\n0.548971 0.258680 0.273755 O\n0.064097 0.868130 0.443080 O\n0.359002 0.980903 0.913174 O\n0.601441 0.771858 0.152311 O\n",
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"structure_string": "H2 C4 S4 N2 O2\n1.0\n3.668600 -0.028713 0.012426\n-0.410142 4.185795 -0.115653\n-0.001905 -0.085119 13.182298\nH C S N O\n2 4 4 2 2\ndirect\n0.782700 0.210192 0.155810 H\n0.282705 0.210191 0.655810 H\n0.836067 0.670456 0.207871 C\n0.336070 0.670455 0.707871 C\n0.331303 0.179369 0.808284 C\n0.831301 0.179370 0.308284 C\n0.480928 0.303866 0.919004 S\n-0.019071 0.303866 0.419004 S\n0.001923 0.795100 0.098089 S\n0.501927 0.795100 0.598089 S\n0.766561 0.345211 0.223143 N\n0.266564 0.345210 0.723143 N\n0.737354 0.843783 0.290507 O\n0.237357 0.843783 0.790507 O\n",
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"structure_string": "Zn1 H4 C4 O4\n1.0\n3.972551 0.128883 0.183689\n1.214998 4.136928 0.643123\n0.065704 -0.293237 7.229982\nZn H C O\n1 4 4 4\ndirect\n0.700928 0.843129 0.273233 Zn\n-0.002062 0.558253 0.675815 H\n0.170049 0.123399 0.721430 H\n0.512718 0.614511 0.836291 H\n0.677744 0.182157 0.887899 H\n0.464700 0.336394 0.520969 C\n0.238270 0.349741 0.696996 C\n0.439000 0.391247 0.864558 C\n0.210124 0.421260 0.039859 C\n0.402046 0.595970 0.410294 O\n0.704547 0.069253 0.494705 O\n0.255673 0.187735 0.166367 O\n0.965692 0.695382 0.049766 O\n",
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"created_at": "2022-09-04T14:36:41.716880Z",
"updated_at": "2022-09-04T14:36:41.716894Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.877107 -0.088910 -0.149382\n-1.049207 4.187528 -0.041365\n-0.426182 -0.059397 16.452567\nCd H C O\n1 18 11 4\ndirect\n0.636814 0.218872 0.142900 Cd\n0.562534 0.404951 0.486317 H\n0.575524 0.897323 0.407834 H\n0.628532 0.933132 0.888352 H\n0.897432 0.985896 0.712872 H\n0.446561 0.904985 0.735984 H\n0.714413 0.947433 0.560448 H\n0.263223 0.875458 0.582795 H\n0.109217 0.354514 0.504198 H\n0.083057 0.019633 0.867190 H\n0.150987 0.535259 0.941830 H\n0.689007 0.425607 0.959357 H\n0.956711 0.494469 0.787793 H\n0.504211 0.408174 0.809798 H\n0.760456 0.454823 0.635881 H\n0.309086 0.378029 0.658280 H\n0.306661 0.292611 0.346747 H\n0.906234 0.399980 0.336258 H\n0.126094 0.866606 0.426258 H\n0.005641 0.837161 0.028052 C\n0.919687 0.630389 0.950992 C\n0.844808 0.821113 0.876396 C\n0.740724 0.607862 0.799367 C\n0.659598 0.788603 0.723986 C\n0.318109 0.723879 0.417708 C\n0.472778 0.754052 0.571484 C\n0.361144 0.538394 0.495002 C\n0.198056 0.503614 0.342190 C\n0.314264 0.646533 0.261142 C\n0.548821 0.573593 0.647347 C\n0.267726 0.088497 0.028788 O\n0.211809 0.461165 0.196994 O\n0.520013 0.926973 0.259183 O\n0.809799 0.761184 0.088694 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.044703051956257,
"density_atomic": 0.12815980833709198,
"volume": 265.2937800169894,
"volume_molar": 4.698930841219957,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.563718933823529,
"spacegroup": 1
},
{
"id": "jvasp-101796",
"created_at": "2022-09-04T14:36:41.723677Z",
"updated_at": "2022-09-04T14:36:41.723695Z",
"structure_string": "H12 C20 S2 O4\n1.0\n5.777655 0.219330 -1.336258\n-1.456056 7.145886 -0.889579\n-0.022333 -0.357288 9.799667\nH C S O\n12 20 2 4\ndirect\n0.018947 0.050356 0.307093 H\n0.069964 0.330251 0.498914 H\n0.296208 0.101822 0.148362 H\n0.796208 0.101822 0.648362 H\n0.346177 0.378652 0.343986 H\n0.846178 0.378652 0.843986 H\n0.569964 0.330251 -0.001086 H\n0.012944 0.449481 0.233298 H\n0.186527 0.654098 0.769381 H\n0.686527 0.654098 0.269380 H\n0.518947 0.050356 0.807094 H\n0.512944 0.449481 0.733298 H\n0.492676 0.306719 0.335188 C\n0.901336 0.278915 0.421530 C\n0.401336 0.278915 0.921531 C\n0.872610 0.123729 0.313350 C\n0.372611 0.123729 0.813350 C\n0.712355 0.370892 0.430517 C\n0.212356 0.370892 0.930518 C\n0.654960 0.064165 0.214346 C\n0.154960 0.064165 0.714346 C\n0.992676 0.306719 0.835188 C\n0.768559 0.793118 0.104423 C\n0.964339 0.152522 0.726148 C\n0.268559 0.793118 0.604423 C\n0.577257 0.606244 0.573249 C\n0.077256 0.606245 0.073249 C\n0.469301 0.559505 0.675079 C\n0.969301 0.559506 0.175079 C\n0.292759 0.667858 0.693790 C\n0.792759 0.667858 0.193789 C\n0.464338 0.152523 0.226148 C\n0.963766 0.785389 0.995225 S\n0.463766 0.785390 0.495225 S\n0.260285 0.532075 0.036528 O\n0.616362 0.918734 0.095985 O\n0.116362 0.918734 0.595985 O\n0.760286 0.532075 0.536528 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.559894213098736,
"density_atomic": 0.09383114906183164,
"volume": 404.9827842879687,
"volume_molar": 6.418061400944379,
"formula_full": "H12 C20 S2 O4",
"formula_reduced": "H6C10SO2",
"formula_anonymous": "AB2C6D10",
"energy_above_hull": 5.471179315789473,
"spacegroup": 1
}
]
}