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{
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"results": [
{
"id": "jvasp-25585",
"created_at": "2022-09-04T14:38:27.415062Z",
"updated_at": "2022-09-04T14:38:27.415074Z",
"structure_string": "Ca2 Mg5 Si8 O22 F2\n1.0\n5.272691 0.014526 0.640163\n1.945797 8.438209 4.707356\n0.017768 -0.002750 10.316402\nCa Mg Si O F\n2 5 8 22 2\ndirect\n0.500000 0.277189 0.445624 Ca\n0.500000 0.722812 0.554376 Ca\n0.500000 0.088279 0.823444 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.911722 0.176556 Mg\n0.000001 0.824314 0.351371 Mg\n0.000000 0.175686 0.648629 Mg\n0.701228 0.367792 0.832504 Si\n0.805765 0.881513 0.657110 Si\n0.298773 0.799704 0.832504 Si\n0.805765 0.538623 0.342890 Si\n0.298772 0.632209 0.167496 Si\n0.194236 0.461378 0.657110 Si\n0.701228 0.200297 0.167496 Si\n0.194235 0.118488 0.342890 Si\n0.209602 0.114914 0.499308 O\n0.591249 0.533842 0.238376 O\n0.104844 0.787267 0.726924 O\n0.209602 0.614222 0.500692 O\n0.291693 0.656418 0.000000 O\n0.895157 0.212733 0.273075 O\n0.725139 0.051183 0.660964 O\n0.790399 0.385779 0.499307 O\n0.725140 0.712148 0.339035 O\n0.218771 0.971364 0.831188 O\n0.895157 0.485809 0.726924 O\n0.274861 0.287852 0.660965 O\n0.790399 0.885086 0.500692 O\n0.781230 0.028637 0.168812 O\n0.408752 0.466159 0.761624 O\n0.708308 0.343583 -0.000000 O\n0.274861 0.948817 0.339035 O\n0.408751 0.227783 0.238376 O\n0.591249 0.772218 0.761624 O\n0.218771 0.802551 0.168812 O\n0.104843 0.514191 0.273076 O\n0.781230 0.197449 0.831187 O\n0.712893 0.896989 -0.000000 F\n0.287107 0.103011 -0.000000 F\n",
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{
"id": "jvasp-88770",
"created_at": "2022-09-04T14:35:54.079231Z",
"updated_at": "2022-09-04T14:35:54.079245Z",
"structure_string": "Ba3 Nb6 Si4 O26\n1.0\n9.143801 0.000000 -0.000000\n-4.571901 7.918764 0.000000\n-0.000000 0.000000 7.791585\nBa Nb Si O\n3 6 4 26\ndirect\n0.603233 0.000000 0.500000 Ba\n0.396767 0.396767 0.500000 Ba\n-0.000000 0.603233 0.500000 Ba\n0.239009 0.000000 0.242853 Nb\n0.760990 0.760990 0.757147 Nb\n-0.000000 0.239009 0.757147 Nb\n-0.000000 0.239009 0.242853 Nb\n0.760990 0.760990 0.242853 Nb\n0.239009 0.000000 0.757147 Nb\n0.666667 0.333333 0.208059 Si\n0.666667 0.333333 0.791940 Si\n0.333333 0.666667 0.208059 Si\n0.333333 0.666667 0.791940 Si\n0.695084 0.511366 0.711434 O\n0.488634 0.183718 0.288565 O\n0.821452 0.000000 0.775194 O\n0.178548 0.178548 0.224806 O\n-0.000000 0.821452 0.224806 O\n-0.000000 0.821452 0.775194 O\n-0.000000 0.221139 0.500000 O\n-0.000000 0.290782 0.000000 O\n0.778860 0.778860 0.500000 O\n0.221139 0.000000 0.500000 O\n0.511366 0.695084 0.288565 O\n0.304916 0.816282 0.288565 O\n0.183718 0.488633 0.288565 O\n0.488634 0.183718 0.711434 O\n0.183718 0.488633 0.711434 O\n0.821452 0.000000 0.224806 O\n0.511366 0.695084 0.711434 O\n0.695084 0.511366 0.288565 O\n0.816282 0.304916 0.288565 O\n0.816282 0.304916 0.711434 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.290782 0.000000 0.000000 O\n0.709217 0.709217 0.000000 O\n0.304916 0.816282 0.711434 O\n0.178548 0.178548 0.775194 O\n",
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"elements": [
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],
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"volume": 564.1699870469581,
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"formula_full": "Ba3 Nb6 Si4 O26",
"formula_reduced": "Ba3Nb6(Si2O13)2",
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},
{
"id": "jvasp-112045",
"created_at": "2022-09-04T14:38:42.778155Z",
"updated_at": "2022-09-04T14:38:42.778174Z",
"structure_string": "Ti1 H22 C12 O4\n1.0\n4.739351 -0.053845 1.072321\n0.348524 7.181407 1.554908\n-0.115067 -0.376335 9.645480\nTi H C O\n1 22 12 4\ndirect\n0.223274 0.286258 0.837093 Ti\n0.909471 0.358577 0.182126 H\n0.667930 0.183535 0.249230 H\n0.011826 0.074166 0.468140 H\n0.506259 0.441210 0.386507 H\n0.565870 0.989907 0.927343 H\n0.525155 0.676399 0.088682 H\n0.348268 0.749096 0.248009 H\n0.064910 0.628913 0.913304 H\n0.807887 0.884063 0.162265 H\n0.984039 0.666233 0.167837 H\n0.266237 0.425764 0.275875 H\n0.010597 0.820765 0.374215 H\n0.117250 0.623013 0.723793 H\n0.679009 0.192369 0.458812 H\n0.260567 0.009651 0.066124 H\n0.764571 0.823803 0.651587 H\n0.443522 -0.042597 0.661159 H\n0.403489 0.737976 0.512314 H\n0.470203 0.948609 0.395827 H\n0.414826 0.636879 0.806511 H\n0.860909 0.605236 0.433719 H\n0.228493 0.926032 0.906638 H\n0.688141 0.327101 0.192797 C\n0.822105 0.745917 0.377193 C\n0.483185 0.460585 0.273692 C\n0.527844 0.662323 0.203836 C\n0.798140 0.741500 0.221315 C\n0.566963 0.838571 0.466464 C\n0.636480 0.319024 0.044970 C\n0.800343 0.102571 0.529646 C\n0.824502 0.211846 0.644588 C\n0.207212 0.580251 0.821450 C\n0.337653 0.022719 0.949891 C\n0.639148 0.923929 0.588254 C\n0.068318 0.223641 0.672194 O\n0.854619 0.275816 0.950939 O\n0.394086 0.342742 0.018584 O\n0.602449 0.291879 0.707312 O\n",
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"elements": [
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],
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"density_atomic": 0.11747153125015883,
"volume": 331.99533184724083,
"volume_molar": 5.126468256530757,
"formula_full": "Ti1 H22 C12 O4",
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"formula_anonymous": "AB4C12D22",
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"spacegroup": 1
},
{
"id": "jvasp-98390",
"created_at": "2022-09-04T14:36:21.006200Z",
"updated_at": "2022-09-04T14:36:21.006224Z",
"structure_string": "Rb6 Si10 O23\n1.0\n8.104686 0.000000 0.000000\n0.000000 8.085766 -4.658753\n0.000000 0.078873 9.483127\nRb Si O\n6 10 23\ndirect\n0.500000 0.260094 0.243420 Rb\n0.500000 0.772073 0.000000 Rb\n0.500000 0.016674 0.756581 Rb\n0.000000 0.769594 0.000000 Rb\n0.000000 0.253913 0.238708 Rb\n0.000000 0.015205 0.761292 Rb\n0.812321 0.702547 0.341066 Si\n0.690156 0.030883 0.406296 Si\n0.690156 0.624587 0.593704 Si\n0.701087 0.414490 0.000000 Si\n0.187680 0.361481 0.658935 Si\n0.309844 0.624587 0.593704 Si\n0.309844 0.030883 0.406296 Si\n0.812321 0.361481 0.658935 Si\n0.298914 0.414490 0.000000 Si\n0.187680 0.702547 0.341066 Si\n0.771471 0.439113 0.849128 O\n0.500000 0.640610 0.539878 O\n0.746370 0.009357 0.237194 O\n0.307188 0.436714 0.574023 O\n0.000000 0.774011 0.358872 O\n0.746370 0.772163 0.762806 O\n0.253631 0.772163 0.762806 O\n0.751480 0.250894 0.000000 O\n0.692813 0.436714 0.574023 O\n0.500000 0.443521 0.000000 O\n0.800057 0.161849 0.567636 O\n0.199943 0.594213 0.432364 O\n0.228529 0.439113 0.849128 O\n0.307188 0.862692 0.425978 O\n0.253631 0.009357 0.237194 O\n0.248521 0.250894 0.000000 O\n0.199943 0.161849 0.567636 O\n0.000000 0.415139 0.641129 O\n0.228529 0.589986 0.150873 O\n0.771471 0.589986 0.150873 O\n0.692813 0.862692 0.425978 O\n0.500000 0.100732 0.460123 O\n0.800057 0.594213 0.432364 O\n",
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"elements": [
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],
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"density_atomic": 0.06245676253118437,
"volume": 624.4319817334028,
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"formula_full": "Rb6 Si10 O23",
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"formula_anonymous": "A6B10C23",
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},
{
"id": "jvasp-101880",
"created_at": "2022-09-04T14:36:48.561088Z",
"updated_at": "2022-09-04T14:36:48.561102Z",
"structure_string": "Sn1 H22 C12 O4\n1.0\n4.964839 -0.060145 0.263473\n-0.164213 6.875132 2.185412\n0.013285 -0.283016 9.976635\nSn H C O\n1 22 12 4\ndirect\n0.451945 0.286688 0.106963 Sn\n0.078463 0.763991 0.513338 H\n0.340298 0.111326 0.377829 H\n0.297953 0.941803 0.276364 H\n0.724053 0.560402 0.905547 H\n0.367250 0.602806 0.900625 H\n0.937606 0.604706 0.670282 H\n0.040396 0.112755 0.286057 H\n0.610786 0.476425 0.521612 H\n0.952962 0.417551 0.503860 H\n0.033995 0.653262 0.283204 H\n0.506220 0.419965 0.829175 H\n0.726766 0.151903 0.763371 H\n0.729563 0.774901 0.301318 H\n0.190995 0.058337 0.757622 H\n0.099030 0.814558 0.775160 H\n0.903988 0.770261 0.014392 H\n0.237797 0.872656 0.002290 H\n0.580837 0.860173 0.461637 H\n0.571824 0.116255 0.557066 H\n0.918163 0.083337 0.532369 H\n0.603014 0.911420 0.813894 H\n0.498884 0.748892 0.638831 H\n0.033269 0.898771 0.965936 C\n0.763029 0.007879 0.749154 C\n0.037170 0.943908 0.805105 C\n0.664368 0.824691 0.564884 C\n0.734269 0.016792 0.595334 C\n0.822908 0.634001 0.324035 C\n0.923929 0.069290 0.009395 C\n0.891919 0.683935 0.563299 C\n0.674405 0.514693 0.247973 C\n0.255582 0.086597 0.285081 C\n0.522346 0.495371 0.909872 C\n0.814867 0.538191 0.483371 C\n0.796927 0.377115 0.211991 O\n0.067375 0.222171 0.986883 O\n0.678086 0.051590 0.062365 O\n0.430434 0.545210 0.218369 O\n",
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"density_atomic": 0.11353699225164107,
"volume": 343.5003801541721,
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"formula_full": "Sn1 H22 C12 O4",
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},
{
"id": "jvasp-97453",
"created_at": "2022-09-04T14:35:42.164106Z",
"updated_at": "2022-09-04T14:35:42.164132Z",
"structure_string": "Rb6 Si10 O23\n1.0\n9.573685 0.000000 0.000000\n-4.786842 8.291054 -0.000000\n0.000000 -0.000000 8.188238\nRb Si O\n6 10 23\ndirect\n0.252911 -0.000000 0.500000 Rb\n0.747088 0.747088 0.500000 Rb\n-0.000000 0.241230 0.000000 Rb\n0.241230 -0.000000 0.000000 Rb\n0.758770 0.758770 0.000000 Rb\n-0.000000 0.252911 0.500000 Rb\n0.333333 0.666667 0.802091 Si\n0.604517 -0.000000 0.698867 Si\n0.604517 -0.000000 0.301133 Si\n0.395482 0.395482 0.698867 Si\n-0.000000 0.604517 0.698867 Si\n0.395482 0.395482 0.301133 Si\n0.333333 0.666667 0.197909 Si\n0.666667 0.333333 0.197909 Si\n-0.000000 0.604517 0.301133 Si\n0.666667 0.333333 0.802091 Si\n0.567332 0.149621 0.264210 O\n0.248848 0.248848 0.786462 O\n0.567332 0.149621 0.735790 O\n0.432668 0.582289 0.735790 O\n-0.000000 0.626608 0.500000 O\n0.417711 0.850379 0.735790 O\n-0.000000 0.751151 0.213538 O\n0.626608 -0.000000 0.500000 O\n0.751151 -0.000000 0.213538 O\n0.417711 0.850379 0.264210 O\n0.373392 0.373392 0.500000 O\n0.850379 0.417711 0.735790 O\n0.850379 0.417711 0.264210 O\n0.582289 0.432668 0.264210 O\n0.582289 0.432668 0.735790 O\n0.751151 -0.000000 0.786462 O\n0.149621 0.567332 0.735790 O\n0.432668 0.582289 0.264210 O\n-0.000000 0.751151 0.786462 O\n0.248848 0.248848 0.213538 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.149621 0.567332 0.264210 O\n",
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},
{
"id": "jvasp-95480",
"created_at": "2022-09-04T14:35:41.994647Z",
"updated_at": "2022-09-04T14:35:41.994679Z",
"structure_string": "Rb6 Si10 O23\n1.0\n9.611258 0.000000 -0.000000\n-4.805630 8.323594 -0.000000\n-0.000000 -0.000000 8.228410\nRb Si O\n6 10 23\ndirect\n0.253109 -0.000000 0.500000 Rb\n0.746891 0.746891 0.500000 Rb\n-0.000000 0.239748 0.000000 Rb\n0.239748 -0.000000 0.000000 Rb\n0.760251 0.760251 0.000000 Rb\n-0.000000 0.253109 0.500000 Rb\n0.333333 0.666667 0.802606 Si\n0.605240 -0.000000 0.698581 Si\n0.605240 -0.000000 0.301419 Si\n0.394760 0.394760 0.698581 Si\n-0.000000 0.605239 0.698581 Si\n0.394760 0.394760 0.301419 Si\n0.333333 0.666667 0.197394 Si\n0.666667 0.333333 0.197394 Si\n-0.000000 0.605239 0.301419 Si\n0.666667 0.333333 0.802606 Si\n0.569403 0.149814 0.263284 O\n0.247736 0.247736 0.784505 O\n0.569403 0.149814 0.736716 O\n0.430597 0.580411 0.736716 O\n-0.000000 0.625149 0.500000 O\n0.419589 0.850186 0.736716 O\n-0.000000 0.752263 0.215495 O\n0.625149 -0.000000 0.500000 O\n0.752264 -0.000000 0.215495 O\n0.419589 0.850186 0.263284 O\n0.374851 0.374851 0.500000 O\n0.850186 0.419589 0.736716 O\n0.850186 0.419589 0.263284 O\n0.580411 0.430597 0.263284 O\n0.580411 0.430597 0.736716 O\n0.752264 -0.000000 0.784505 O\n0.149814 0.569403 0.736716 O\n0.430597 0.580411 0.263284 O\n-0.000000 0.752263 0.784505 O\n0.247736 0.247736 0.215495 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.149814 0.569403 0.263284 O\n",
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"formula_full": "Rb6 Si10 O23",
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{
"id": "jvasp-97443",
"created_at": "2022-09-04T14:36:00.119400Z",
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"structure_string": "K6 Al6 B6 O21\n1.0\n8.601791 -0.000000 0.000000\n-4.300895 7.449369 -0.000000\n0.000000 -0.000000 8.403165\nK Al B O\n6 6 6 21\ndirect\n0.353923 0.000000 0.500000 K\n-0.000000 0.315251 0.000000 K\n0.315251 0.000000 0.000000 K\n0.646076 0.646077 0.500000 K\n0.684748 0.684749 0.000000 K\n-0.000000 0.353923 0.500000 K\n0.000000 0.000000 0.704846 Al\n0.666667 0.333333 0.225009 Al\n0.333333 0.666667 0.774990 Al\n0.000000 0.000000 0.295154 Al\n0.333333 0.666667 0.186564 Al\n0.666667 0.333333 0.813435 Al\n0.664822 0.998898 0.742084 B\n0.665925 0.001102 0.257916 B\n0.998898 0.664823 0.257916 B\n0.334075 0.335177 0.742084 B\n0.335177 0.334075 0.257916 B\n0.001101 0.665925 0.742084 B\n0.483119 0.884845 0.256475 O\n0.000000 0.000000 0.500000 O\n0.666667 0.333333 0.019228 O\n0.550710 0.820530 0.704225 O\n0.783866 0.940981 0.222482 O\n0.059019 0.842886 0.222482 O\n0.516880 0.401725 0.743525 O\n0.940980 0.783867 0.777517 O\n0.179469 0.730181 0.704225 O\n0.269819 0.449289 0.704225 O\n0.115155 0.598275 0.256475 O\n0.333333 0.666667 0.980771 O\n0.401725 0.516881 0.256475 O\n0.884844 0.483119 0.743525 O\n0.216133 0.157114 0.777517 O\n0.449289 0.269819 0.295775 O\n0.157114 0.216133 0.222482 O\n0.842886 0.059019 0.777517 O\n0.730180 0.179470 0.295775 O\n0.820530 0.550711 0.295775 O\n0.598275 0.115155 0.743525 O\n",
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{
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