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{
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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",
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"elements": [
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"volume_molar": 9.619482694347473,
"formula_full": "Ba9 Y2 Si6 O24",
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{
"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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"elements": [
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"formula_full": "Ca10 P6 Se1 O24",
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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",
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"formula_full": "Sn1 H22 C12 O6",
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},
{
"id": "jvasp-112229",
"created_at": "2022-09-04T14:38:47.096501Z",
"updated_at": "2022-09-04T14:38:47.096531Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.315193 0.023491 -0.170052\n-1.674441 4.316298 -0.420864\n-0.307325 -0.007545 18.768178\nSn H C F\n2 24 12 4\ndirect\n0.409675 0.803358 0.471347 Sn\n0.980377 0.807029 0.962030 Sn\n0.036646 0.516338 0.072399 H\n0.724720 0.677027 0.087815 H\n0.145659 0.187259 0.131784 H\n0.471192 0.082954 0.099262 H\n0.836617 0.750143 0.610788 H\n0.778067 0.244240 0.567653 H\n0.366297 0.117826 0.593599 H\n0.679961 0.190083 0.722378 H\n0.060370 0.262927 0.684467 H\n0.096688 0.778102 0.735644 H\n0.149122 0.098708 0.798606 H\n0.448965 0.669723 0.645998 H\n0.398313 0.700071 0.187595 H\n0.057585 0.782375 0.218889 H\n0.820591 0.227354 0.353606 H\n0.762822 0.867782 0.304541 H\n0.192122 0.018903 0.367485 H\n0.500244 0.545269 0.762252 H\n0.183443 0.646881 0.334332 H\n0.557052 0.864118 0.825563 H\n0.005274 0.478348 0.840634 H\n0.603766 0.355588 0.871921 H\n0.762933 0.264923 0.224323 H\n0.424053 0.319400 0.264600 H\n0.845455 0.076707 0.700849 C\n0.234092 -0.007327 0.123530 C\n0.566835 0.040044 0.577600 C\n0.668676 0.859462 0.632865 C\n0.979766 0.728796 0.073216 C\n0.965185 0.921114 0.759849 C\n0.686980 0.721508 0.800872 C\n0.638404 0.030424 0.319290 C\n0.536771 0.145204 0.250339 C\n0.806191 0.556117 0.857338 C\n0.343292 0.874952 0.360824 C\n0.297031 0.886495 0.196379 C\n0.505696 0.900175 0.962414 F\n0.871503 0.708772 0.468859 F\n0.232978 0.343503 0.478488 F\n0.146915 0.269670 0.958255 F\n",
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{
"id": "jvasp-112204",
"created_at": "2022-09-04T14:38:45.579617Z",
"updated_at": "2022-09-04T14:38:45.579641Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.381440 -0.071053 0.047724\n0.538083 4.687511 0.576909\n-0.256730 0.154743 18.015355\nSn H C F\n2 24 12 4\ndirect\n0.145340 0.222708 0.525910 Sn\n0.447711 0.816872 0.042544 Sn\n0.341177 0.554959 0.929164 H\n0.689856 0.710624 0.911483 H\n0.415039 0.167387 0.857492 H\n0.062582 0.076529 0.896410 H\n0.344291 0.869924 0.376175 H\n0.864919 0.865472 0.449995 H\n0.758053 0.228931 0.416432 H\n0.823843 0.225679 0.281512 H\n0.847245 0.851327 0.302023 H\n0.060958 0.089407 0.171635 H\n0.382511 0.132280 0.225667 H\n0.292601 0.246014 0.354791 H\n0.057760 0.678986 0.818965 H\n0.406830 0.765635 0.777729 H\n0.425038 0.152617 0.679657 H\n0.276986 0.423530 0.730833 H\n0.805516 0.489697 0.628804 H\n0.127190 0.565754 0.211352 H\n0.160695 0.633428 0.606881 H\n0.427065 0.604505 0.273030 H\n0.647282 0.443584 0.156349 H\n0.743581 0.790969 0.166862 H\n0.915011 0.930739 0.699955 H\n0.818321 0.178421 0.763152 H\n0.987318 0.033029 0.292306 C\n0.275039 0.988403 0.871527 C\n0.954739 0.068477 0.429893 C\n0.170762 0.053198 0.364041 C\n0.449020 0.754605 0.926622 C\n0.189382 0.002600 0.223684 C\n0.316108 0.694903 0.218734 C\n0.210619 0.269855 0.694637 C\n0.014293 0.059992 0.738843 C\n0.553872 0.665179 0.158302 C\n0.053097 0.436588 0.624053 C\n0.192828 0.859059 0.800978 C\n0.410399 0.247638 0.043945 F\n0.520819 0.967686 0.566607 F\n0.412981 0.502949 0.472906 F\n0.958521 0.844870 0.040048 F\n",
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},
{
"id": "jvasp-112037",
"created_at": "2022-09-04T14:38:41.234325Z",
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"structure_string": "H16 C20 S2 N4\n1.0\n5.491965 -0.046831 -0.873567\n-1.413372 6.715505 -1.255539\n-0.050446 0.354284 11.000001\nH C S N\n16 20 2 4\ndirect\n0.489212 0.837100 0.228451 H\n0.698678 0.586336 0.798201 H\n0.198676 0.586336 0.298201 H\n0.586755 0.775559 0.012901 H\n0.292538 0.523910 0.083113 H\n0.792536 0.523909 0.583112 H\n0.667807 0.960042 0.850903 H\n0.167804 0.960042 0.350903 H\n0.086753 0.775559 0.512901 H\n0.129611 0.361884 0.428255 H\n0.654817 0.203756 0.348892 H\n0.154822 0.203756 0.848894 H\n0.580412 0.427920 0.180692 H\n0.080414 0.427918 0.680693 H\n0.989215 0.837099 0.728450 H\n0.629612 0.361886 0.928255 H\n0.811802 0.821178 0.363166 C\n0.311805 0.821177 0.863166 C\n0.476492 0.533680 0.444405 C\n0.976493 0.533680 0.944404 C\n0.393552 0.628170 0.346126 C\n0.057746 0.769953 0.806718 C\n0.893554 0.628170 0.846125 C\n0.226553 0.592121 0.005028 C\n0.557743 0.769953 0.306719 C\n0.726549 0.592121 0.505027 C\n0.414453 0.087752 0.746186 C\n0.891928 0.734079 0.465291 C\n0.836909 0.300082 0.083315 C\n0.336909 0.300080 0.583316 C\n0.914449 0.087753 0.246186 C\n0.703636 0.324099 0.176894 C\n0.203637 0.324098 0.676895 C\n0.746114 0.204846 0.268677 C\n0.246117 0.204845 0.768677 C\n0.391931 0.734079 0.965291 C\n0.518844 0.119870 0.606772 S\n0.018845 0.119872 0.106773 S\n0.984243 0.947821 0.314912 N\n0.309245 0.380038 0.473847 N\n0.809245 0.380039 0.973847 N\n0.484247 0.947820 0.814912 N\n",
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{
"id": "jvasp-112055",
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