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{
"id": "jvasp-65178",
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{
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{
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{
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"updated_at": "2022-09-04T14:37:06.912897Z",
"structure_string": "Ti1 H12 C2 N6 F6\n1.0\n5.896240 3.710793 -2.619366\n-5.896240 3.710793 2.619366\n-0.074416 0.000000 5.977517\nTi H C N F\n1 12 2 6 6\ndirect\n0.067422 0.932577 0.585264 Ti\n0.053266 0.629571 0.313597 H\n0.370428 0.946734 0.313597 H\n0.055694 0.391861 0.327154 H\n0.608138 0.944305 0.327154 H\n0.371347 0.392505 0.324363 H\n0.607494 0.628653 0.324363 H\n0.763474 0.472665 0.846281 H\n0.527334 0.236525 0.846281 H\n0.079117 0.473331 0.843414 H\n0.526668 0.920882 0.843414 H\n0.081504 0.235641 0.856804 H\n0.764358 0.918495 0.856804 H\n0.342279 0.657720 0.310828 C\n0.792528 0.207471 0.859732 C\n0.133688 0.553790 0.307713 N\n0.446209 0.866311 0.307713 N\n0.446263 0.553736 0.311497 N\n0.688573 0.311426 0.859213 N\n0.001105 0.311410 0.862774 N\n0.688589 0.998894 0.862774 N\n0.227982 0.772017 0.760941 F\n0.906859 0.093140 0.409588 F\n0.261616 0.100036 0.375068 F\n0.899963 0.738383 0.375068 F\n0.234863 0.126774 0.795453 F\n0.873225 0.765136 0.795453 F\n",
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{
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{
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"structure_string": "H16 N8 O12\n1.0\n7.237345 0.000000 -0.000000\n0.000000 7.708542 0.000000\n0.000000 0.000000 5.294557\nH N O\n16 8 12\ndirect\n0.700912 0.506824 0.591172 H\n0.918843 0.693220 0.968955 H\n0.581156 0.193220 0.531045 H\n0.081157 0.306780 0.468955 H\n0.418843 0.806780 0.031045 H\n0.081157 0.306780 0.031045 H\n0.418843 0.806780 0.468955 H\n0.581156 0.193220 0.968955 H\n0.918843 0.693220 0.531045 H\n0.200912 0.993176 0.091172 H\n0.299087 0.493176 0.091172 H\n0.299087 0.493176 0.408828 H\n0.799087 0.006824 0.908829 H\n0.799087 0.006824 0.591172 H\n0.700912 0.506824 0.908829 H\n0.200912 0.993176 0.408828 H\n0.030328 0.823163 0.250000 N\n-0.030328 0.176836 0.750000 N\n0.530328 0.676836 0.750000 N\n0.469672 0.323163 0.250000 N\n0.291001 0.414502 0.250000 N\n0.791001 0.085498 0.750000 N\n0.208998 0.914502 0.250000 N\n0.708998 0.585498 0.750000 N\n0.451746 0.209130 0.471796 O\n0.615437 0.413989 0.250000 O\n0.884562 0.913989 0.250000 O\n0.384562 0.586010 0.750000 O\n0.115437 0.086010 0.750000 O\n0.451746 0.209130 0.028204 O\n0.048253 0.709130 0.471796 O\n0.548253 0.790870 0.528204 O\n0.951746 0.290870 0.971796 O\n0.548253 0.790870 0.971796 O\n0.951746 0.290870 0.528204 O\n0.048253 0.709130 0.028204 O\n",
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{
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"created_at": "2022-09-04T14:38:43.296868Z",
"updated_at": "2022-09-04T14:38:43.296897Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n3.881028 -0.084298 -0.019486\n2.105076 4.163457 1.063290\n-0.724149 0.042506 15.012832\nZn H C O\n1 16 10 4\ndirect\n0.018128 0.130206 0.842259 Zn\n0.093231 0.664363 0.464362 H\n0.951663 0.673405 0.077819 H\n0.323290 0.746320 0.035593 H\n0.292243 0.441022 0.237169 H\n0.665706 0.531630 0.201719 H\n0.606376 0.239882 0.400399 H\n0.981756 0.335837 0.369767 H\n0.876029 0.047378 0.565289 H\n0.252936 0.149762 0.543678 H\n0.407415 0.080345 0.130443 H\n0.783221 0.167881 0.093929 H\n0.769177 0.863598 0.297345 H\n0.142495 0.961636 0.265331 H\n0.391589 0.460407 0.629260 H\n0.740618 0.600603 0.622164 H\n0.464881 0.773163 0.439563 H\n0.094994 0.521065 0.957988 C\n0.219817 0.562675 0.049712 C\n0.509405 0.265619 0.120366 C\n0.570738 0.341363 0.212460 C\n0.858629 0.057018 0.287609 C\n0.171210 0.953186 0.549440 C\n0.172285 0.863326 0.457342 C\n0.435618 0.673530 0.628892 C\n0.383482 0.732996 0.723840 C\n0.893005 0.142028 0.379431 C\n-0.101825 0.767086 0.893170 O\n0.505188 0.497588 0.793639 O\n0.204129 0.022214 0.728815 O\n0.179474 0.237724 0.951443 O\n",
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{
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"structure_string": "Zn1 H16 C10 O4\n1.0\n3.830465 0.155151 0.596362\n1.672586 4.403245 0.175033\n0.700668 -0.136503 14.872215\nZn H C O\n1 16 10 4\ndirect\n0.618993 0.100428 0.169278 Zn\n0.212743 0.865333 0.529066 H\n0.643550 0.355863 0.950651 H\n0.126590 0.219935 0.956499 H\n0.925404 0.347329 0.768510 H\n0.383662 0.259047 0.791483 H\n0.235160 0.359397 0.593978 H\n0.676197 0.290728 0.624710 H\n0.562470 0.392254 0.422320 H\n0.990616 0.338972 0.457714 H\n0.666291 0.827950 0.871826 H\n0.126789 0.742575 0.891626 H\n0.923031 0.839256 0.697429 H\n0.365571 0.771416 0.726648 H\n0.509167 0.913532 0.363248 H\n0.915179 0.878338 0.403711 H\n0.642604 0.808163 0.563395 H\n0.771125 0.587322 0.051035 C\n0.871242 0.434053 0.956550 C\n0.937549 0.634890 0.876907 C\n0.113984 0.453167 0.785087 C\n0.194961 0.653674 0.706724 C\n0.714518 0.515596 0.447850 C\n0.486189 0.684530 0.539605 C\n0.781298 0.741570 0.376693 C\n0.036862 0.607298 0.284869 C\n0.404156 0.475927 0.615273 C\n0.816375 0.420359 0.120587 O\n0.051882 0.788547 0.219632 O\n0.241026 0.316765 0.278552 O\n0.656115 0.882141 0.055945 O\n",
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{
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"created_at": "2022-09-04T14:38:44.561278Z",
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"structure_string": "Zn1 H16 C10 O4\n1.0\n3.838504 -0.132689 -0.563644\n-1.724491 4.399743 0.103630\n-0.719170 0.001223 14.821876\nZn H C O\n1 16 10 4\ndirect\n0.625200 0.914965 0.831361 Zn\n0.215355 0.153454 0.471871 H\n0.649915 0.662751 0.050821 H\n0.132648 0.797271 0.044359 H\n0.934065 0.672695 0.233419 H\n0.390797 0.758320 0.209332 H\n0.243239 0.659537 0.407872 H\n0.682980 0.726245 0.376244 H\n0.569282 0.625409 0.579392 H\n-0.003830 0.676683 0.543144 H\n0.668773 0.192066 0.129491 H\n0.127597 0.274624 0.108613 H\n0.926456 0.180547 0.303695 H\n0.367646 0.246461 0.273514 H\n0.510264 0.105054 0.637911 H\n0.912994 0.136361 0.596068 H\n0.644055 0.208901 0.436686 H\n0.775485 0.429885 0.949678 C\n0.876340 0.583908 0.044486 C\n0.940971 0.383694 0.124033 C\n0.120118 0.565613 0.216082 C\n0.199181 0.365037 0.294153 C\n0.719141 0.501299 0.553169 C\n0.489659 0.333194 0.461168 C\n0.783131 0.274954 0.623934 C\n0.041282 0.408414 0.715661 C\n0.410078 0.542179 0.385884 C\n0.820012 0.595867 0.879967 O\n0.057128 0.227143 0.780541 O\n0.246516 0.698451 0.722168 O\n0.660958 0.135600 0.944726 O\n",
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{
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"structure_string": "Rb4 Mg2\n1.0\n9.357334 -0.067023 2.497730\n8.329384 4.264452 2.497730\n0.004679 0.001111 8.911990\nRb Mg\n4 2\ndirect\n0.880052 0.880053 0.565238 Rb\n0.119947 0.119947 0.434762 Rb\n0.841122 0.841123 0.098696 Rb\n0.158877 0.158877 0.901304 Rb\n0.497091 0.497092 0.822007 Mg\n0.502908 0.502909 0.177993 Mg\n",
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{
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"created_at": "2022-09-04T14:37:07.542035Z",
"updated_at": "2022-09-04T14:37:07.542046Z",
"structure_string": "K4 Na2 B2 P4\n1.0\n4.837111 0.000152 1.166706\n2.406000 6.227209 0.636229\n-0.014431 0.025830 10.670751\nK Na B P\n4 2 2 4\ndirect\n0.982863 0.855811 0.178500 K\n0.177050 0.236705 0.409191 K\n0.017137 0.144189 0.821500 K\n0.822950 0.763295 0.590809 K\n0.297854 0.537328 0.866905 Na\n0.702146 0.462672 0.133096 Na\n0.500000 0.500000 0.500000 B\n0.500000 -0.000000 0.000000 B\n0.334593 0.240299 0.090612 P\n0.466766 0.693842 0.372671 P\n0.665407 0.759701 0.909388 P\n0.533234 0.306158 0.627329 P\n",
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{
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"created_at": "2022-09-04T14:38:31.057035Z",
"updated_at": "2022-09-04T14:38:31.057055Z",
"structure_string": "Rb4 Mg2 H8\n1.0\n0.000000 5.186242 4.051227\n0.000000 -5.186242 4.051227\n8.768813 0.000000 0.000000\nRb Mg H\n4 2 8\ndirect\n0.500000 0.999999 0.500001 Rb\n0.499999 0.000000 0.999999 Rb\n0.090358 0.409642 0.250000 Rb\n0.909642 0.590358 0.750000 Rb\n0.743738 0.756261 0.250000 Mg\n0.256261 0.243737 0.750000 Mg\n0.786000 0.047895 0.249999 H\n0.547894 0.286000 0.749999 H\n0.162631 0.337369 0.927730 H\n0.162631 0.337369 0.572269 H\n0.837368 0.662632 0.072269 H\n0.837369 0.662631 0.427731 H\n0.452107 0.714001 0.249999 H\n0.214000 0.952107 0.749999 H\n",
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]
}