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{
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{
"id": "jvasp-112025",
"created_at": "2022-09-04T14:38:41.875693Z",
"updated_at": "2022-09-04T14:38:41.875733Z",
"structure_string": "Sn1 H24 C13 O6\n1.0\n5.032208 0.042799 -0.395730\n-2.876671 7.515382 -3.052561\n-0.141134 -0.078296 9.601137\nSn H C O\n1 24 13 6\ndirect\n0.005842 0.586833 0.161055 Sn\n0.863424 0.364105 0.554710 H\n0.019525 0.769302 0.011864 H\n0.852177 0.346736 0.731886 H\n0.515845 0.011277 0.565353 H\n0.887482 0.075338 0.580164 H\n0.812817 0.112639 0.327997 H\n0.437091 0.015492 0.310295 H\n0.982658 0.795365 0.555456 H\n0.918553 0.006967 0.793903 H\n0.562112 0.539345 0.474647 H\n0.478747 0.719257 0.594545 H\n0.120284 0.543976 0.397203 H\n0.329377 0.259526 0.678725 H\n0.041811 0.663277 0.650629 H\n0.433741 0.897114 0.784937 H\n0.410082 0.101788 0.800558 H\n0.932382 0.867305 0.886806 H\n0.144311 0.139396 0.123943 H\n0.497750 0.275845 0.232975 H\n0.712136 0.142107 0.030439 H\n0.320427 0.271088 0.498169 H\n0.455363 0.965518 0.052193 H\n0.650741 0.584632 0.803055 H\n0.298920 0.541420 0.722172 H\n0.343197 0.996986 0.843959 C\n0.498236 0.527861 0.692546 C\n0.361397 0.206605 0.116718 C\n0.015400 0.909527 0.798779 C\n0.482892 0.074593 0.014402 C\n0.452501 0.328486 0.615463 C\n0.695400 0.093850 0.536038 C\n0.919828 0.748342 0.644547 C\n0.648241 0.023238 0.359621 C\n0.731395 0.291566 0.612733 C\n0.665235 0.839969 0.298594 C\n0.353561 0.347905 0.060554 C\n0.602047 0.632988 0.594630 C\n0.906483 0.827950 0.274290 O\n0.114479 0.684821 0.008326 O\n0.943245 0.488631 0.318994 O\n0.576768 0.447151 0.038252 O\n0.112669 0.363085 0.029986 O\n0.453386 0.704595 0.283535 O\n",
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{
"id": "jvasp-98546",
"created_at": "2022-09-04T14:36:05.760563Z",
"updated_at": "2022-09-04T14:36:05.760596Z",
"structure_string": "Na4 Al4 As8 O28\n1.0\n6.643362 0.000000 -2.069801\n0.000000 8.183179 0.000000\n0.040960 0.000000 9.629656\nNa Al As O\n4 4 8 28\ndirect\n0.194393 0.859643 0.527120 Na\n0.194393 0.640357 0.027120 Na\n0.805607 0.140357 0.472881 Na\n0.805607 0.359643 0.972881 Na\n0.721599 0.727156 0.505766 Al\n0.278401 0.272845 0.494235 Al\n0.278401 0.227155 0.994235 Al\n0.721599 0.772845 0.005765 Al\n0.487074 0.911341 0.208446 As\n0.054443 0.464812 0.703404 As\n0.512926 0.088659 0.791554 As\n0.512926 0.411341 0.291554 As\n0.054443 0.035188 0.203404 As\n0.945556 0.535188 0.296596 As\n0.945556 0.964812 0.796596 As\n0.487074 0.588659 0.708447 As\n0.930623 0.816141 0.916987 O\n0.094528 0.394919 0.876908 O\n0.230954 0.870416 0.215551 O\n0.828839 0.560613 0.647561 O\n0.372569 0.089321 0.614599 O\n0.171161 0.060613 0.852440 O\n0.828839 0.939388 0.147561 O\n0.905471 0.894919 0.623093 O\n0.465537 0.401181 0.633570 O\n0.627430 0.589321 0.885402 O\n0.171161 0.439387 0.352439 O\n0.534463 0.901181 0.866430 O\n0.069376 0.183859 0.083013 O\n0.520317 0.748132 0.602610 O\n0.769046 0.370415 0.284449 O\n0.520317 0.751868 0.102610 O\n0.905471 0.605081 0.123092 O\n0.627430 0.910679 0.385402 O\n0.930623 0.683859 0.416987 O\n0.769046 0.129585 0.784449 O\n0.479683 0.251868 0.397390 O\n0.479683 0.248132 0.897391 O\n0.372569 0.410679 0.114598 O\n0.230954 0.629585 0.715552 O\n0.094528 0.105081 0.376908 O\n0.465537 0.098819 0.133570 O\n0.069376 0.316141 0.583013 O\n0.534463 0.598819 0.366430 O\n",
"nsites": 44,
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"elements": [
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"Al",
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],
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"density_atomic": 0.08393764439033359,
"volume": 524.1986515059639,
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"formula_full": "Na4 Al4 As8 O28",
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},
{
"id": "jvasp-89018",
"created_at": "2022-09-04T14:35:50.763016Z",
"updated_at": "2022-09-04T14:35:50.763043Z",
"structure_string": "Lu8 Si8 O28\n1.0\n6.560267 -0.000000 0.000000\n0.000000 6.560267 -0.000000\n0.000000 0.000000 11.971975\nLu Si O\n8 8 28\ndirect\n0.874573 0.353312 0.134555 Lu\n0.646688 0.125427 0.365445 Lu\n0.353312 0.874573 0.865445 Lu\n0.125427 0.646688 0.634555 Lu\n0.146688 0.374573 0.384555 Lu\n0.374573 0.146688 0.615445 Lu\n0.853312 0.625427 0.884556 Lu\n0.625427 0.853312 0.115445 Lu\n0.847656 0.099500 0.878734 Si\n0.099500 0.847656 0.121266 Si\n0.599500 0.652345 0.628734 Si\n0.152344 0.900500 0.378734 Si\n0.652345 0.599500 0.371266 Si\n0.347656 0.400500 0.871267 Si\n0.900500 0.152344 0.621266 Si\n0.400500 0.347656 0.128734 Si\n0.030251 0.930302 0.875178 O\n0.969749 0.069699 0.375177 O\n0.930302 0.030251 0.124823 O\n0.430302 0.469749 0.625178 O\n0.569699 0.530252 0.125177 O\n0.469749 0.430302 0.374823 O\n0.861195 0.308848 0.952720 O\n0.186372 0.813628 0.250000 O\n0.138805 0.691152 0.452720 O\n0.308848 0.861195 0.047280 O\n0.808848 0.638806 0.702720 O\n0.191152 0.361195 0.202720 O\n0.638806 0.808848 0.297280 O\n0.361195 0.191152 0.797281 O\n0.691152 0.138805 0.547280 O\n0.664383 0.944751 0.927038 O\n0.069699 0.969749 0.624823 O\n0.335618 0.055250 0.427038 O\n0.444750 0.835618 0.677038 O\n0.555250 0.164383 0.177038 O\n0.835618 0.444750 0.322963 O\n0.164383 0.555250 0.822963 O\n0.055250 0.335618 0.572963 O\n0.813628 0.186372 0.750000 O\n0.313628 0.313628 0.000000 O\n0.686372 0.686372 0.500000 O\n0.944751 0.664383 0.072962 O\n0.530252 0.569699 0.874823 O\n",
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"elements": [
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"chemical_system": "Lu-O-Si",
"density": 6.679047310131428,
"density_atomic": 0.08539724193444949,
"volume": 515.239122520774,
"volume_molar": 7.051914820179516,
"formula_full": "Lu8 Si8 O28",
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"formula_anonymous": "A2B2C7",
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},
{
"id": "jvasp-97856",
"created_at": "2022-09-04T14:35:53.439235Z",
"updated_at": "2022-09-04T14:35:53.439262Z",
"structure_string": "B2 H22 C8 Br2 N2 F8\n1.0\n5.634249 0.000000 -1.476690\n0.000000 7.609273 0.000000\n-0.041421 0.000000 9.329095\nB H C Br N F\n2 22 8 2 2 8\ndirect\n0.053402 0.750000 0.759320 B\n0.946598 0.250000 0.240680 B\n0.762249 0.415157 0.757792 H\n0.288888 0.596156 0.060371 H\n0.249655 0.369210 0.586170 H\n0.750345 0.630790 0.413831 H\n0.174411 0.368342 0.823641 H\n0.711112 0.096156 0.939630 H\n0.825589 0.868341 0.176360 H\n0.825589 0.631658 0.176360 H\n0.514180 0.527780 0.794146 H\n0.711112 0.403844 0.939630 H\n0.514180 0.972219 0.794146 H\n0.237751 0.915156 0.242208 H\n0.237751 0.584843 0.242208 H\n0.249655 0.130790 0.586170 H\n0.485820 0.472219 0.205855 H\n0.288888 0.903844 0.060371 H\n0.635878 0.750000 0.024314 H\n0.762249 0.084843 0.757792 H\n0.174411 0.131658 0.823641 H\n0.485820 0.027780 0.205855 H\n0.364122 0.250000 0.975686 H\n0.750345 0.869210 0.413831 H\n0.643426 0.750000 0.387025 C\n0.628222 0.412174 0.820608 C\n0.371778 0.912174 0.179393 C\n0.718607 0.750000 0.143350 C\n0.356575 0.250000 0.612975 C\n0.281394 0.250000 0.856651 C\n0.371778 0.587825 0.179393 C\n0.628222 0.087826 0.820608 C\n0.583912 0.250000 0.491361 Br\n0.416088 0.750000 0.508640 Br\n0.522504 0.750000 0.222910 N\n0.477496 0.250000 0.777090 N\n0.989539 0.097721 0.331042 F\n0.910583 0.750000 0.860731 F\n0.010461 0.597721 0.668959 F\n0.297444 0.750000 0.841447 F\n0.702556 0.250000 0.158554 F\n0.089418 0.250000 0.139270 F\n0.989539 0.402278 0.331042 F\n0.010461 0.902278 0.668959 F\n",
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"density_atomic": 0.11013862083748482,
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"formula_full": "B2 H22 C8 Br2 N2 F8",
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{
"id": "jvasp-98110",
"created_at": "2022-09-04T14:36:05.716995Z",
"updated_at": "2022-09-04T14:36:05.717014Z",
"structure_string": "H20 Pt2 C2 N16 O4\n1.0\n4.926469 0.048081 0.638718\n0.729507 5.523446 0.296560\n-0.078133 0.005472 14.613340\nH Pt C N O\n20 2 2 16 4\ndirect\n0.081981 0.486852 0.081093 H\n0.875379 0.910651 0.650739 H\n0.372639 0.262695 0.351196 H\n0.267897 0.379367 0.919535 H\n0.800501 0.346369 0.639226 H\n0.820840 0.422582 0.228118 H\n0.934151 0.407883 0.762210 H\n0.199501 0.653631 0.360774 H\n0.179162 0.577418 0.771882 H\n0.323858 0.048382 0.435308 H\n0.011703 0.038902 0.219336 H\n0.065851 0.592117 0.237790 H\n0.918020 0.513148 0.918907 H\n0.124623 0.089349 0.349261 H\n0.994735 0.804364 0.091303 H\n0.005266 0.195636 0.908697 H\n0.627362 0.737305 0.648804 H\n0.676143 0.951618 0.564692 H\n0.732105 0.620633 0.080465 H\n-0.011702 0.961098 0.780664 H\n0.401804 0.156395 0.713230 Pt\n0.598197 0.843605 0.286771 Pt\n0.922657 0.629899 0.109438 C\n0.077344 0.370101 0.890562 C\n0.769069 0.522706 0.432560 N\n0.210419 0.270989 0.596856 N\n0.611104 0.037172 0.825273 N\n0.234681 0.670736 0.534791 N\n0.879585 0.593490 0.211289 N\n0.415606 0.786400 0.944102 N\n0.321817 0.089069 0.366065 N\n0.388897 0.962828 0.174727 N\n0.584395 0.213600 0.055898 N\n0.120416 0.406510 0.788712 N\n0.504080 0.906612 0.884147 N\n0.678185 0.910931 0.633935 N\n0.495922 0.093389 0.115853 N\n0.230932 0.477294 0.567440 N\n0.789582 0.729011 0.403144 N\n0.765321 0.329264 0.465209 N\n0.151038 0.896404 0.738593 O\n0.657041 0.414011 0.687279 O\n0.848963 0.103596 0.261407 O\n0.342961 0.585989 0.312721 O\n",
"nsites": 44,
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"elements": [
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"density_atomic": 0.11071929808360727,
"volume": 397.4013632815334,
"volume_molar": 5.439106699766568,
"formula_full": "H20 Pt2 C2 N16 O4",
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{
"id": "jvasp-98802",
"created_at": "2022-09-04T14:35:54.243597Z",
"updated_at": "2022-09-04T14:35:54.243628Z",
"structure_string": "K8 Cr4 S4 O28\n1.0\n7.300568 0.000000 0.000000\n0.000000 7.334285 0.149349\n0.000000 0.265582 12.640072\nK Cr S O\n8 4 4 28\ndirect\n0.128656 0.132850 0.148250 K\n0.331530 0.850301 0.356471 K\n0.628656 0.367150 0.351750 K\n0.168470 0.350301 0.856471 K\n0.668470 0.149699 0.643529 K\n0.831530 0.649700 0.143529 K\n0.871344 0.867150 0.851750 K\n0.371344 0.632851 0.648250 K\n0.165809 0.352322 0.407002 Cr\n0.834191 0.647678 0.592998 Cr\n0.665809 0.147678 0.092998 Cr\n0.334191 0.852323 0.907002 Cr\n0.688028 0.381856 0.887274 S\n0.188028 0.118144 0.612726 S\n0.811972 0.881856 0.387274 S\n0.311972 0.618145 0.112726 S\n0.200437 0.011898 0.949145 O\n0.799564 -0.011899 0.050855 O\n0.927465 0.778062 0.480376 O\n0.045161 0.048729 0.684319 O\n0.999516 0.437666 0.336403 O\n0.295992 0.976731 0.562779 O\n0.210956 0.715395 0.838234 O\n0.195036 0.756732 0.159216 O\n0.000484 0.562335 0.663597 O\n0.572536 0.278061 0.980376 O\n0.499516 0.062334 0.163597 O\n0.795992 0.523270 0.937221 O\n0.804965 0.243268 0.840784 O\n0.289044 0.215395 0.338235 O\n0.545161 0.451271 0.815681 O\n0.204008 0.476731 0.062779 O\n0.072536 0.221939 0.519624 O\n0.500484 0.937666 0.836402 O\n0.700437 0.488102 0.550855 O\n0.954839 0.951271 0.315681 O\n0.304965 0.256732 0.659216 O\n0.299563 0.511899 0.449145 O\n0.695036 0.743269 0.340784 O\n0.427464 0.721939 0.019624 O\n0.454839 0.548730 0.184319 O\n0.789044 0.284605 0.161765 O\n0.704008 0.023270 0.437221 O\n0.710956 0.784605 0.661765 O\n",
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],
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{
"id": "jvasp-97930",
"created_at": "2022-09-04T14:35:57.310612Z",
"updated_at": "2022-09-04T14:35:57.310624Z",
"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n10.461348 -0.000000 -2.041681\n0.470472 3.101670 7.913087\n0.470472 -3.101670 7.913087\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.823797 0.501259 0.578177 Ca\n0.676203 0.921824 -0.001259 Ca\n0.176203 0.498741 0.421824 Ca\n0.323797 0.078177 0.001259 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.442553 0.398344 0.241310 H\n0.057447 0.258690 0.101656 H\n0.557447 0.601656 0.758691 H\n0.942553 0.741310 0.898345 H\n0.115055 0.196634 0.353064 H\n0.615055 0.853064 0.696634 H\n0.884945 0.803366 0.646937 H\n0.882931 0.432801 0.292789 H\n0.617069 0.207211 0.067200 H\n0.384945 0.146936 0.303366 H\n0.382930 0.792789 -0.067199 H\n0.117069 0.567200 0.707211 H\n0.992458 0.238597 0.141203 H\n0.492458 0.641203 0.738597 H\n0.007541 0.761404 0.858798 H\n0.507542 0.358798 0.261403 H\n0.817183 0.979442 0.399691 H\n0.682817 0.100309 0.520558 H\n0.182816 0.020558 0.600309 H\n0.317183 -0.100309 0.479442 H\n0.750000 0.321716 0.178284 Cl\n0.250000 0.678284 0.821717 Cl\n0.389886 0.688768 0.230543 O\n0.850022 0.821582 0.522985 O\n0.889886 0.730543 0.188768 O\n0.610113 0.311232 0.769458 O\n0.110113 0.269458 0.811232 O\n0.649977 0.977015 0.678419 O\n0.937991 0.486877 0.350817 O\n0.858523 0.133281 0.895291 O\n0.062008 0.513123 0.649184 O\n0.437991 0.850816 -0.013123 O\n0.141477 0.866719 0.104709 O\n0.358523 0.395291 0.633281 O\n0.641477 0.604709 0.366719 O\n0.149977 0.178419 0.477015 O\n0.562009 0.149184 0.013123 O\n0.350023 0.022985 0.321581 O\n",
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"elements": [
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"formula_full": "Ca4 Al2 H20 Cl2 O16",
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{
"id": "jvasp-97755",
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