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{
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"results": [
{
"id": "jvasp-22927",
"created_at": "2022-09-04T14:37:32.463969Z",
"updated_at": "2022-09-04T14:37:32.463992Z",
"structure_string": "Ca10 P6 Se1 O24\n1.0\n4.763639 -8.250864 0.000000\n4.763639 8.250864 -0.000000\n-0.000000 -0.000000 6.853585\nCa P Se O\n10 6 1 24\ndirect\n0.247993 0.262297 0.751316 Ca\n0.985697 0.247993 0.248685 Ca\n0.262297 0.014304 0.248685 Ca\n0.752007 0.737703 0.248685 Ca\n0.014304 0.752007 0.751316 Ca\n0.666667 0.333333 0.511642 Ca\n0.333333 0.666667 0.488359 Ca\n0.666667 0.333333 0.019929 Ca\n0.333333 0.666667 0.980071 Ca\n0.737703 0.985697 0.751316 Ca\n0.600367 0.971743 0.249223 P\n0.628624 0.600367 0.750778 P\n0.971743 0.371377 0.750778 P\n0.371376 0.399633 0.249223 P\n0.028257 0.628624 0.249223 P\n0.399633 0.028257 0.750778 P\n0.000000 0.000000 0.500000 Se\n0.764623 0.694801 0.903264 O\n0.291842 0.390672 0.448704 O\n0.390672 0.098830 0.551296 O\n0.901170 0.291842 0.551296 O\n0.708158 0.609328 0.551296 O\n0.694802 0.930178 0.096737 O\n0.069823 0.764623 0.096737 O\n0.235377 0.305199 0.096737 O\n0.305199 0.069823 0.903264 O\n0.930177 0.235378 0.903264 O\n0.416370 0.885062 0.197120 O\n0.483361 0.324999 0.254708 O\n0.468692 0.583631 0.197120 O\n0.583630 0.114939 0.802881 O\n0.885062 0.468692 0.802881 O\n0.531308 0.416370 0.802881 O\n0.675002 0.158363 0.254708 O\n0.841637 0.516639 0.254708 O\n0.098830 0.708158 0.448704 O\n0.324999 0.841637 0.745292 O\n0.158363 0.483361 0.745292 O\n0.516639 0.675002 0.745292 O\n0.114939 0.531308 0.197120 O\n0.609328 0.901170 0.448704 O\n",
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{
"id": "jvasp-112043",
"created_at": "2022-09-04T14:38:43.383871Z",
"updated_at": "2022-09-04T14:38:43.383896Z",
"structure_string": "Sn1 H22 C12 O6\n1.0\n5.084717 0.105081 -0.433346\n0.214683 6.243026 0.968398\n-1.254071 0.045518 11.396652\nSn H C O\n1 22 12 6\ndirect\n0.677309 0.594035 0.091253 Sn\n0.111154 0.854968 0.413691 H\n0.116434 0.584844 0.229476 H\n0.155945 0.987338 0.540407 H\n0.516584 0.193806 0.461485 H\n0.192950 0.249043 0.368871 H\n0.299036 0.003191 0.234672 H\n0.627931 0.935721 0.321737 H\n0.134810 0.025085 0.724080 H\n-0.166031 0.175228 0.649833 H\n0.316151 0.330952 0.590398 H\n0.942401 0.580180 0.936294 H\n0.602691 0.545065 0.711929 H\n0.341501 0.734370 0.708268 H\n0.140606 0.208926 0.973773 H\n0.935595 0.029082 0.036161 H\n0.692608 0.192174 0.840905 H\n0.771448 0.921007 0.830387 H\n0.307843 0.330070 0.816503 H\n-0.000929 0.480309 0.767318 H\n0.043498 0.526345 0.557916 H\n0.667124 0.849847 0.572922 H\n0.547988 0.659052 0.481989 H\n0.857584 0.075643 0.840220 C\n0.488751 0.763737 0.542841 C\n0.130621 0.359709 0.742552 C\n0.419749 0.627118 0.653407 C\n0.048083 0.057960 0.962824 C\n0.220049 0.457699 0.627367 C\n0.357735 0.124051 0.402380 C\n0.464665 0.062752 0.295018 C\n0.260349 0.929677 0.474563 C\n0.560493 0.249188 0.222495 C\n0.266004 0.880560 0.992790 C\n-0.010884 0.152248 0.733240 C\n0.412475 0.431795 0.193478 O\n0.761638 0.530680 0.939585 O\n0.963942 0.692835 0.210420 O\n0.242320 0.696515 0.961901 O\n0.490450 0.911371 0.061845 O\n0.778415 0.244114 0.185287 O\n",
"nsites": 41,
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"density": 1.7684032093635584,
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"volume": 357.76972295399236,
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"formula_full": "Sn1 H22 C12 O6",
"formula_reduced": "SnH22(C2O)6",
"formula_anonymous": "AB6C12D22",
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},
{
"id": "jvasp-98354",
"created_at": "2022-09-04T14:35:44.029909Z",
"updated_at": "2022-09-04T14:35:44.029933Z",
"structure_string": "Ba9 Y2 Si6 O24\n1.0\n5.040557 2.910164 7.441032\n-5.040586 2.910168 7.441050\n-0.000011 -5.820370 7.441056\nBa Y Si O\n9 2 6 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.662362 0.662365 0.662357 Ba\n0.337637 0.337635 0.337643 Ba\n0.248991 0.559013 0.860956 Ba\n0.559012 0.860957 0.248989 Ba\n0.860954 0.248992 0.559013 Ba\n0.751008 0.440987 0.139044 Ba\n0.440988 0.139043 0.751011 Ba\n0.139046 0.751009 0.440987 Ba\n0.835481 0.835480 0.835481 Y\n0.164518 0.164520 0.164520 Y\n0.410978 0.754468 0.053985 Si\n0.053986 0.410979 0.754468 Si\n0.754468 0.053983 0.410981 Si\n0.589022 0.245533 0.946015 Si\n0.946014 0.589021 0.245532 Si\n0.245532 0.946017 0.589020 Si\n0.429262 0.618065 0.231781 O\n0.768217 0.570737 0.381929 O\n0.381931 0.768221 0.570736 O\n0.570738 0.381935 0.768220 O\n0.094508 0.281365 0.930143 O\n0.930145 0.094507 0.281371 O\n0.281369 0.930143 0.094512 O\n0.905492 0.718635 0.069857 O\n0.069855 0.905493 0.718629 O\n0.718630 0.069857 0.905488 O\n0.595825 0.784898 0.951369 O\n0.708177 0.940633 0.359569 O\n0.784898 0.951362 0.595826 O\n0.404175 0.215102 0.048632 O\n0.048632 0.404178 0.215096 O\n0.215101 0.048638 0.404175 O\n0.359566 0.708185 0.940632 O\n0.940633 0.359576 0.708172 O\n0.618069 0.231779 0.429264 O\n0.640434 0.291816 0.059369 O\n0.059366 0.640424 0.291828 O\n0.291823 0.059367 0.640432 O\n0.951368 0.595823 0.784905 O\n0.231783 0.429264 0.618071 O\n",
"nsites": 41,
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"elements": [
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"Y",
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"O"
],
"chemical_system": "Ba-O-Si-Y",
"density": 4.9854445470942945,
"density_atomic": 0.06260358224396706,
"volume": 654.9145996186354,
"volume_molar": 9.619482694347473,
"formula_full": "Ba9 Y2 Si6 O24",
"formula_reduced": "Ba9Y2(SiO4)6",
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{
"id": "jvasp-22908",
"created_at": "2022-09-04T14:38:05.601756Z",
"updated_at": "2022-09-04T14:38:05.601795Z",
"structure_string": "Sr10 P6 S1 O24\n1.0\n4.928442 -8.536311 -0.000000\n4.928442 8.536311 0.000000\n-0.000000 0.000000 7.234360\nSr P S O\n10 6 1 24\ndirect\n0.243536 0.985941 0.742321 Sr\n0.014059 0.257596 0.742321 Sr\n0.742404 0.756464 0.742321 Sr\n0.985941 0.742404 0.257679 Sr\n0.756464 0.014059 0.257679 Sr\n0.257596 0.243536 0.257679 Sr\n0.333333 0.666667 0.481017 Sr\n0.666667 0.333333 0.518983 Sr\n0.333333 0.666667 0.978880 Sr\n0.666667 0.333333 0.021120 Sr\n0.601314 0.630342 0.247257 P\n0.029028 0.398685 0.247257 P\n0.630342 0.029028 0.752743 P\n0.970971 0.601314 0.752743 P\n0.398685 0.369657 0.752743 P\n0.369657 0.970972 0.247257 P\n0.000000 0.000000 0.500000 S\n0.577702 0.465198 0.794611 O\n0.520119 0.848947 0.738755 O\n0.689542 0.754849 0.094363 O\n0.151052 0.671172 0.738755 O\n0.479880 0.151052 0.261245 O\n0.671172 0.520119 0.261245 O\n0.848947 0.328828 0.261245 O\n0.422297 0.534801 0.205389 O\n0.465198 0.887496 0.205389 O\n0.887496 0.422297 0.794611 O\n0.534801 0.112504 0.794611 O\n0.900308 0.618584 0.568695 O\n0.934693 0.689542 0.905637 O\n0.310458 0.245151 0.905637 O\n0.754849 0.065307 0.905637 O\n0.099692 0.381416 0.431305 O\n0.618584 0.718276 0.431305 O\n0.281724 0.900308 0.431305 O\n0.112504 0.577702 0.205389 O\n0.381416 0.281724 0.568695 O\n0.718276 0.099692 0.568695 O\n0.328828 0.479880 0.738755 O\n0.065307 0.310458 0.094363 O\n0.245151 0.934693 0.094363 O\n",
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},
{
"id": "jvasp-21040",
"created_at": "2022-09-04T14:38:20.354923Z",
"updated_at": "2022-09-04T14:38:20.354942Z",
"structure_string": "Li12 Se6 O24\n1.0\n8.256008 -0.002882 -2.649208\n-3.631549 7.414414 -2.649208\n-0.001798 -0.002882 8.670639\nLi Se O\n12 6 24\ndirect\n0.064717 0.296430 0.892395 Li\n0.377191 0.776602 0.602509 Li\n0.776602 0.602510 0.377191 Li\n0.602510 0.377191 0.776602 Li\n0.223398 0.397490 0.622809 Li\n0.397490 0.622809 0.223398 Li\n0.622809 0.223398 0.397490 Li\n0.107605 0.935282 0.703570 Li\n0.935282 0.703570 0.107605 Li\n0.296429 0.892394 0.064717 Li\n0.892395 0.064718 0.296430 Li\n0.703570 0.107606 0.935282 Li\n0.734803 0.962666 0.551965 Se\n0.265196 0.037334 0.448034 Se\n0.448034 0.265196 0.037333 Se\n0.037333 0.448034 0.265196 Se\n0.962666 0.551966 0.734803 Se\n0.551965 0.734803 0.962666 Se\n0.862023 0.853519 0.534861 O\n0.472861 0.522508 0.810547 O\n0.189453 0.527138 0.477491 O\n0.527138 0.477492 0.189453 O\n0.477492 0.189453 0.527138 O\n0.522508 0.810547 0.472861 O\n0.231709 0.186237 0.894586 O\n0.186236 0.894586 0.231709 O\n0.105414 0.768291 0.813763 O\n0.768291 0.813763 0.105413 O\n0.813763 0.105414 0.768291 O\n0.922920 0.570531 0.252365 O\n0.570531 0.252366 0.922920 O\n0.894586 0.231709 0.186236 O\n0.077080 0.429469 0.747634 O\n0.429469 0.747634 0.077079 O\n0.747634 0.077080 0.429469 O\n0.146480 0.465139 0.137977 O\n0.465139 0.137977 0.146480 O\n0.252365 0.922920 0.570531 O\n0.810547 0.472862 0.522508 O\n0.534861 0.862023 0.853519 O\n0.137977 0.146480 0.465139 O\n0.853520 0.534861 0.862023 O\n",
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"elements": [
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{
"id": "jvasp-59298",
"created_at": "2022-09-04T14:38:04.429994Z",
"updated_at": "2022-09-04T14:38:04.430004Z",
"structure_string": "Sr6 Al12 O24\n1.0\n4.489666 -7.776328 -0.000000\n4.489666 7.776328 -0.000000\n-0.000000 0.000000 8.422156\nSr Al O\n6 12 24\ndirect\n0.666668 0.333333 0.281714 Sr\n0.333333 0.666668 0.781714 Sr\n0.666668 0.333333 0.742308 Sr\n0.333333 0.666668 0.242308 Sr\n0.000000 0.000000 0.760667 Sr\n0.000000 0.000000 0.260667 Sr\n0.663687 0.979395 0.554190 Al\n0.684293 0.663687 0.054190 Al\n0.979395 0.315708 0.054190 Al\n0.315708 0.336314 0.554190 Al\n0.336314 0.020606 0.054190 Al\n0.020606 0.684293 0.554190 Al\n0.677192 0.660806 0.447229 Al\n0.983615 0.322810 0.447229 Al\n0.016386 0.677191 0.947229 Al\n0.322809 0.339195 0.947229 Al\n0.339195 0.016386 0.447229 Al\n0.660806 0.983615 0.947229 Al\n0.110724 0.880579 0.040033 O\n0.769856 0.889277 0.040033 O\n0.230145 0.110724 0.540033 O\n0.889277 0.119422 0.540033 O\n0.729487 0.631379 0.251155 O\n0.631379 0.901892 0.751155 O\n0.901892 0.270514 0.251155 O\n0.098109 0.729487 0.751155 O\n0.880580 0.769856 0.540033 O\n0.119421 0.230145 0.040033 O\n0.790284 0.582423 0.935165 O\n0.093637 0.542060 0.020333 O\n0.582423 0.792139 0.435165 O\n0.417578 0.207862 0.935165 O\n0.792139 0.209717 0.935165 O\n0.209717 0.417578 0.435165 O\n0.448423 0.906364 0.020333 O\n0.542060 0.448422 0.520333 O\n0.906364 0.457941 0.520333 O\n0.270514 0.368622 0.751155 O\n0.457941 0.551579 0.020333 O\n0.551578 0.093637 0.520333 O\n0.207862 0.790284 0.435165 O\n0.368622 0.098108 0.251155 O\n",
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"elements": [
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"formula_full": "Sr6 Al12 O24",
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{
"id": "jvasp-32062",
"created_at": "2022-09-04T14:38:04.270290Z",
"updated_at": "2022-09-04T14:38:04.270315Z",
"structure_string": "Zn2 B16 H16 N8\n1.0\n6.948853 -0.000000 -0.000000\n-0.000000 6.948853 -0.000000\n-0.000000 -0.000000 9.375213\nZn B H N\n2 16 16 8\ndirect\n0.250000 0.750000 0.750000 Zn\n0.750000 0.250000 0.250000 Zn\n0.250000 0.624906 0.389819 B\n0.250000 0.875094 0.389819 B\n0.624906 0.250000 0.889819 B\n0.875094 0.250000 0.889819 B\n0.750000 0.375094 0.610181 B\n0.375094 0.750000 0.110181 B\n0.124906 0.750000 0.110181 B\n0.750000 0.124906 0.610181 B\n0.250000 0.927008 0.206332 B\n0.572991 0.250000 0.706332 B\n0.927008 0.250000 0.706332 B\n0.750000 0.427008 0.793667 B\n0.750000 0.072992 0.793667 B\n0.427008 0.750000 0.293667 B\n0.072992 0.750000 0.293667 B\n0.250000 0.572991 0.206332 B\n0.492354 0.750000 0.017319 H\n0.250000 0.507646 0.482681 H\n0.250000 -0.007646 0.482681 H\n0.507646 0.250000 0.982680 H\n-0.007646 0.250000 0.982680 H\n0.750000 0.492354 0.517319 H\n0.750000 0.007646 0.517319 H\n0.007646 0.750000 0.017319 H\n0.750000 0.901362 0.805556 H\n0.250000 0.098637 0.194444 H\n0.401363 0.250000 0.694444 H\n0.098637 0.250000 0.694444 H\n0.750000 0.598637 0.805556 H\n0.598637 0.750000 0.305556 H\n0.901362 0.750000 0.305556 H\n0.250000 0.401363 0.194444 H\n0.250000 0.512919 0.874239 N\n0.487081 0.750000 0.625760 N\n0.012919 0.750000 0.625760 N\n0.750000 0.487081 0.125761 N\n0.750000 0.012919 0.125761 N\n0.512919 0.250000 0.374239 N\n0.987081 0.250000 0.374239 N\n0.250000 0.987081 0.874239 N\n",
"nsites": 42,
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],
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"formula_full": "Zn2 B16 H16 N8",
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{
"id": "jvasp-22898",
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