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{
"id": "jvasp-98123",
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{
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"structure_string": "Ba5 Mg18 Si13\n1.0\n7.286059 -12.619825 0.000000\n7.286059 12.619825 0.000000\n0.000000 0.000000 4.502571\nBa Mg Si\n5 18 13\ndirect\n0.180048 0.000000 0.500000 Ba\n0.819952 0.819952 0.500000 Ba\n0.000000 0.180048 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.000000 Ba\n0.195325 0.373020 0.000000 Mg\n0.557823 0.000000 0.000000 Mg\n0.442177 0.442177 0.000000 Mg\n0.000000 0.557823 0.000000 Mg\n0.122209 0.483514 0.500000 Mg\n0.516487 0.638695 0.500000 Mg\n0.638695 0.516487 0.500000 Mg\n0.877792 0.361305 0.500000 Mg\n0.361305 0.877792 0.500000 Mg\n0.721902 0.000000 0.500000 Mg\n0.278098 0.278098 0.500000 Mg\n0.000000 0.721902 0.500000 Mg\n0.177694 0.804675 0.000000 Mg\n0.804675 0.177694 0.000000 Mg\n0.822306 0.626980 0.000000 Mg\n0.373020 0.195325 0.000000 Mg\n0.626980 0.822306 0.000000 Mg\n0.483514 0.122209 0.500000 Mg\n0.629285 0.629285 0.000000 Si\n0.000000 0.370715 0.000000 Si\n0.832692 0.000000 0.000000 Si\n0.167307 0.167307 0.000000 Si\n0.000000 0.832692 0.000000 Si\n0.833271 0.524866 0.500000 Si\n0.524866 0.833271 0.500000 Si\n0.308405 0.475134 0.500000 Si\n0.475134 0.308405 0.500000 Si\n0.166730 0.691595 0.500000 Si\n0.370715 0.000000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.691595 0.166730 0.500000 Si\n",
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{
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"created_at": "2022-09-04T14:35:58.244533Z",
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"structure_string": "K4 Ca6 Si6 O20\n1.0\n5.614562 -0.008099 0.914377\n0.078281 7.381389 0.485562\n-0.020387 -0.005585 11.835851\nK Ca Si O\n4 6 6 20\ndirect\n0.721145 0.961127 0.627268 K\n0.278854 0.038874 0.372732 K\n0.171914 0.951215 0.857857 K\n0.828085 0.048786 0.142143 K\n0.212345 0.244554 0.627955 Ca\n0.787654 0.755447 0.372045 Ca\n0.183447 0.479181 0.862465 Ca\n0.816552 0.520820 0.137535 Ca\n0.736134 0.498560 0.651503 Ca\n0.263865 0.501441 0.348497 Ca\n0.644456 0.746624 0.908842 Si\n0.355543 0.253376 0.091158 Si\n0.335101 0.804894 0.146661 Si\n0.664899 0.195106 0.853339 Si\n0.755438 0.269150 0.418196 Si\n0.244561 0.730851 0.581804 Si\n0.451522 0.344421 0.194586 O\n0.548477 0.655580 0.805414 O\n0.673059 0.970124 0.874804 O\n0.326940 0.029877 0.125196 O\n0.419045 0.726867 0.018292 O\n0.580954 0.273133 0.981708 O\n0.527571 0.745320 0.231180 O\n0.472428 0.254681 0.768820 O\n0.072277 0.735934 0.200615 O\n0.787880 0.065551 0.369125 O\n0.094851 0.718276 0.472933 O\n0.905148 0.281725 0.527067 O\n0.867855 0.432080 0.323376 O\n0.132144 0.567920 0.676624 O\n0.529790 0.691094 0.536124 O\n0.470209 0.308906 0.463876 O\n0.112848 0.327186 0.049410 O\n0.212119 0.934449 0.630875 O\n0.927722 0.264066 0.799385 O\n0.887151 0.672815 0.950590 O\n",
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{
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"structure_string": "Na2 Ge4 P6 O24\n1.0\n7.176688 0.017722 4.786577\n2.570252 6.700670 4.786577\n0.025711 0.017722 8.626442\nNa Ge P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.351829 0.351829 0.351829 Ge\n0.648171 0.648170 0.648171 Ge\n0.143387 0.143387 0.143387 Ge\n0.856613 0.856613 0.856614 Ge\n0.249255 0.537243 0.965086 P\n0.537243 0.965086 0.249256 P\n0.965086 0.249255 0.537244 P\n0.750745 0.462756 0.034914 P\n0.462757 0.034913 0.750745 P\n0.034914 0.750744 0.462757 P\n0.475942 0.836592 0.775469 O\n0.378817 0.990144 0.198178 O\n0.009856 0.801823 0.621184 O\n0.801823 0.621183 0.009856 O\n0.621184 0.009855 0.801823 O\n0.163407 0.224531 0.524059 O\n0.224531 0.524058 0.163408 O\n0.524059 0.163407 0.224531 O\n0.836593 0.775468 0.475942 O\n0.775469 0.475941 0.836593 O\n0.883860 0.105070 0.748003 O\n0.806471 0.463889 0.512547 O\n0.748002 0.883860 0.105071 O\n0.116140 0.894929 0.251998 O\n0.894930 0.251997 0.116140 O\n0.251998 0.116139 0.894929 O\n0.198177 0.378816 0.990145 O\n0.463890 0.512546 0.806472 O\n0.512546 0.806471 0.463890 O\n0.193529 0.536110 0.487454 O\n0.536110 0.487454 0.193529 O\n0.487454 0.193528 0.536110 O\n0.105071 0.748002 0.883861 O\n0.990145 0.198177 0.378817 O\n",
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{
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"created_at": "2022-09-04T14:36:34.272930Z",
"updated_at": "2022-09-04T14:36:34.272967Z",
"structure_string": "H12 Cl4 O20\n1.0\n8.951544 0.000000 0.000000\n0.000000 5.769561 -0.000000\n0.000000 0.000000 6.880967\nH Cl O\n12 4 20\ndirect\n0.211228 0.250000 0.610334 H\n0.711228 0.250000 0.889667 H\n0.788771 0.750000 0.389666 H\n0.288772 0.750000 0.110334 H\n0.818302 0.250000 0.674828 H\n0.898979 0.250000 0.906011 H\n0.318302 0.250000 0.825173 H\n0.398979 0.250000 0.593990 H\n0.101021 0.750000 0.093990 H\n0.181698 0.750000 0.325173 H\n0.601020 0.750000 0.406010 H\n0.681698 0.750000 0.174828 H\n0.561240 0.750000 0.815631 Cl\n0.061240 0.750000 0.684370 Cl\n0.938759 0.250000 0.315631 Cl\n0.438759 0.250000 0.184369 Cl\n0.071854 0.545578 0.805899 O\n0.309636 0.250000 0.676220 O\n0.809636 0.250000 0.823780 O\n0.428146 0.045578 0.305898 O\n0.928146 0.454422 0.194102 O\n0.571854 0.545578 0.694102 O\n0.071854 0.954422 0.805899 O\n0.571854 0.954422 0.694102 O\n0.428146 0.454422 0.305898 O\n0.312838 0.250000 0.046117 O\n0.421053 0.750000 0.921519 O\n0.921052 0.750000 0.578482 O\n0.578947 0.250000 0.078482 O\n0.078947 0.250000 0.421518 O\n0.687162 0.750000 0.953883 O\n0.187162 0.750000 0.546117 O\n0.190364 0.750000 0.176220 O\n0.812837 0.250000 0.453883 O\n0.928146 0.045578 0.194102 O\n0.690363 0.750000 0.323780 O\n",
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{
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"structure_string": "H12 C20 N4\n1.0\n7.154170 0.000000 -0.000478\n0.000000 3.726108 0.000000\n0.000583 0.000000 12.143897\nH C N\n12 20 4\ndirect\n0.760943 0.171825 0.306340 H\n0.959368 0.536881 0.371852 H\n0.260930 0.671868 0.274367 H\n0.260929 0.328133 0.774367 H\n0.562494 0.536838 0.371849 H\n0.562494 0.463163 0.871849 H\n0.959368 0.463120 0.871852 H\n0.459381 0.036752 0.208858 H\n0.062498 0.963283 0.708865 H\n0.062498 0.036717 0.208865 H\n0.760943 0.828176 0.806340 H\n0.459381 0.963248 0.708859 H\n0.422939 0.299392 0.511382 C\n0.098926 0.299421 0.511386 C\n0.098926 0.700580 0.011386 C\n0.093365 0.468746 0.408302 C\n0.093365 0.531255 0.908303 C\n0.260929 0.549136 0.355839 C\n0.260929 0.450865 0.855839 C\n0.428497 0.468711 0.408298 C\n0.428497 0.531289 0.908298 C\n0.422939 0.700609 0.011382 C\n0.760942 0.951048 0.724888 C\n0.922942 0.799134 0.069353 C\n0.928503 0.031496 0.672429 C\n0.928503 0.968504 0.172429 C\n0.760942 0.048953 0.224888 C\n0.593375 0.031486 0.672428 C\n0.593376 0.968515 0.172428 C\n0.598928 0.200864 0.569353 C\n0.598928 0.799137 0.069353 C\n0.922942 0.200866 0.569353 C\n0.260934 0.782798 0.061735 N\n0.760933 0.716917 0.019005 N\n0.760933 0.283083 0.519005 N\n0.260934 0.217203 0.561735 N\n",
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"structure_string": "Zr16 Fe8 H8 O4\n1.0\n6.170092 6.170092 0.000000\n-0.000000 6.170092 6.170092\n6.170092 -0.000000 6.170092\nZr Fe H O\n16 8 8 4\ndirect\n0.682683 0.067317 0.067317 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.317317 0.932682 0.317317 Zr\n0.932682 0.317317 0.932682 Zr\n0.932682 0.932682 0.317317 Zr\n0.317317 0.317317 0.932682 Zr\n0.317317 0.932682 0.932682 Zr\n0.682683 0.067317 0.682683 Zr\n0.067317 0.682683 0.067317 Zr\n0.682683 0.682683 0.067317 Zr\n0.067317 0.067317 0.682683 Zr\n0.067317 0.682683 0.682683 Zr\n0.932682 0.317317 0.317317 Zr\n0.298157 0.298157 0.605528 Fe\n0.298157 0.298157 0.298157 Fe\n0.605528 0.298157 0.298157 Fe\n0.298157 0.605528 0.298157 Fe\n0.701843 0.701843 0.394471 Fe\n0.394471 0.701843 0.701843 Fe\n0.701843 0.394471 0.701843 Fe\n0.701843 0.701843 0.701843 Fe\n0.782069 0.153793 0.782069 H\n0.782069 0.782069 0.153793 H\n0.153793 0.782069 0.782069 H\n0.782069 0.782069 0.782069 H\n0.217931 0.846207 0.217931 H\n0.217931 0.217931 0.846207 H\n0.846207 0.217931 0.217931 H\n0.217931 0.217931 0.217931 H\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:36:22.364218Z",
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"structure_string": "Rb1 Na3 Li12 Si4 O16\n1.0\n5.840629 -0.000022 2.393559\n2.920275 7.706914 1.196804\n-0.002195 0.000026 8.328167\nRb Na Li Si O\n1 3 12 4 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Na\n0.750001 0.500001 0.500000 Na\n0.250001 0.500000 0.500000 Na\n0.148159 0.872923 0.340549 Li\n0.638370 0.872924 0.340551 Li\n0.851843 0.127077 0.659451 Li\n0.978918 0.659451 0.872925 Li\n0.925700 0.358869 0.789732 Li\n0.511295 0.340548 0.127075 Li\n0.361632 0.127076 0.659449 Li\n0.488706 0.659452 0.872924 Li\n0.284573 0.789732 0.641129 Li\n0.074302 0.641131 0.210268 Li\n0.715429 0.210269 0.358870 Li\n0.021084 0.340550 0.127074 Li\n0.424633 0.355280 0.795457 Si\n0.575369 0.644720 0.204542 Si\n0.779913 0.795457 0.644718 Si\n0.220089 0.204543 0.355281 Si\n0.106012 0.219484 0.568491 O\n0.674504 0.431510 0.219481 O\n0.325497 0.568490 0.780519 O\n0.893990 0.780516 0.431509 O\n0.161708 0.404154 0.272431 O\n0.838294 0.595846 0.727569 O\n0.434141 0.727567 0.404153 O\n0.522041 0.111126 0.280360 O\n0.633166 0.280357 0.888875 O\n0.802403 0.719642 0.111124 O\n0.366835 0.719643 0.111125 O\n0.477961 0.888874 0.719640 O\n0.197599 0.280358 0.888876 O\n0.086473 0.111126 0.280360 O\n0.565860 0.272433 0.595846 O\n0.913529 0.888874 0.719640 O\n",
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{
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