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{
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{
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"updated_at": "2022-09-04T14:38:46.693238Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.425479 0.387200 -0.000134\n-0.283420 8.118629 -0.000122\n0.000451 -0.000177 10.097223\nSn H C F\n2 24 12 4\ndirect\n0.289723 0.725882 0.537765 Sn\n0.619899 0.580441 0.037782 Sn\n0.763922 0.547308 0.783452 H\n0.441670 0.433728 0.812561 H\n0.747348 0.198962 0.902782 H\n0.069335 0.314729 0.917251 H\n0.162484 0.107328 0.402743 H\n0.145899 0.758970 0.283420 H\n0.468155 0.872543 0.312568 H\n-0.174843 0.958824 0.168238 H\n0.133521 0.084049 0.153502 H\n0.633184 0.235499 0.116093 H\n0.521054 0.190203 0.278694 H\n0.840469 -0.008419 0.417209 H\n0.084695 0.347436 0.668275 H\n0.776330 0.222214 0.653542 H\n0.825671 0.927398 0.723052 H\n0.006922 -0.052005 0.877005 H\n0.470709 0.792490 0.785470 H\n0.084126 0.378889 0.222967 H\n0.148233 0.672279 0.789154 H\n0.902998 0.358262 0.376944 H\n0.761585 0.633979 0.289163 H\n0.439123 0.513763 0.285514 H\n0.276630 0.070749 0.616132 H\n0.388793 0.116061 0.778724 H\n-0.064063 0.061177 0.215922 C\n0.868948 0.297807 0.855144 C\n0.242090 0.850001 0.349359 C\n0.040869 0.008485 0.355104 C\n0.667702 0.456285 0.849383 C\n0.719724 0.213890 0.217797 C\n0.862252 0.368589 0.269551 C\n0.047580 0.937683 0.769605 C\n0.190105 0.092375 0.717840 C\n0.665754 0.525036 0.245445 C\n0.244036 0.781233 0.745443 C\n0.973904 0.245094 0.715965 C\n0.129342 0.592342 0.036608 F\n0.780361 0.714010 0.536600 F\n0.314254 0.484005 0.511921 F\n0.595319 0.822323 0.011958 F\n",
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{
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"structure_string": "H20 C16 O6\n1.0\n4.377441 0.000000 -0.504718\n0.000000 6.781809 0.000000\n0.567509 0.000000 11.856863\nH C O\n20 16 6\ndirect\n0.282558 0.006171 0.009545 H\n0.407437 0.669963 0.991595 H\n0.592563 0.169963 0.008404 H\n0.850701 0.873232 0.938980 H\n0.149299 0.373232 0.061019 H\n0.738526 0.626847 0.722768 H\n0.261474 0.126847 0.277231 H\n0.908244 0.215494 0.432894 H\n0.353767 0.044740 0.823025 H\n0.646233 0.544740 0.176975 H\n0.091756 0.715494 0.567105 H\n-0.048725 0.774129 0.371534 H\n0.048725 0.274129 0.628466 H\n0.554912 0.011003 0.127543 H\n0.445088 0.511003 0.872457 H\n0.466419 0.885609 0.388185 H\n0.717442 0.506171 0.990455 H\n0.215108 0.740473 0.214930 H\n0.784892 0.240473 0.785070 H\n0.533582 0.385609 0.611815 H\n0.123488 0.850883 0.615142 C\n0.569219 0.602944 0.936203 C\n0.430781 0.102944 0.063796 C\n0.760205 0.754773 0.884364 C\n0.239795 0.254773 0.115636 C\n0.830420 0.747808 0.775226 C\n0.169580 0.247807 0.224774 C\n0.876512 0.350883 0.384857 C\n0.711605 0.518624 0.421421 C\n0.979324 0.383958 0.279827 C\n0.147345 0.078535 0.768864 C\n0.852655 0.578535 0.231135 C\n0.244891 0.185622 0.662447 C\n0.755109 0.685622 0.337553 C\n0.288395 0.018624 0.578579 C\n0.020676 0.883958 0.720173 C\n0.044887 0.690220 0.163775 O\n0.562039 0.539769 0.506498 O\n0.437961 0.039769 0.493502 O\n0.496847 0.808482 0.317193 O\n0.503153 0.308482 0.682806 O\n0.955114 0.190220 0.836225 O\n",
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{
"id": "jvasp-97364",
"created_at": "2022-09-04T14:35:48.347374Z",
"updated_at": "2022-09-04T14:35:48.347400Z",
"structure_string": "Mn4 Si2 P8 O28\n1.0\n5.029836 0.000068 -0.000005\n-2.515092 8.312516 -2.012869\n0.000052 -0.008855 12.429844\nMn Si P O\n4 2 8 28\ndirect\n0.091843 0.491377 0.631270 Mn\n0.400998 0.491394 0.131270 Mn\n0.599756 0.507272 0.867876 Mn\n0.908908 0.507275 0.367889 Mn\n0.157791 0.999327 0.749585 Si\n0.842949 0.999329 0.249579 Si\n0.692531 0.730317 0.586693 P\n0.039206 0.730318 0.086690 P\n0.487448 0.240207 0.629247 P\n0.754181 0.240221 0.129253 P\n0.513318 0.758451 0.369916 P\n0.246567 0.758449 0.869912 P\n0.308236 0.268325 0.412463 P\n0.961516 0.268334 0.912466 P\n0.484000 0.274575 0.113791 O\n0.129992 0.819983 0.987611 O\n0.309348 0.178667 0.511547 O\n0.610487 0.621953 0.299730 O\n-0.012153 0.376726 0.199431 O\n0.390288 0.376713 0.699424 O\n0.012902 0.621946 0.799729 O\n0.032831 0.131109 0.825833 O\n0.791985 0.274564 0.613787 O\n0.901090 0.867518 0.673331 O\n0.967839 0.867524 0.173320 O\n0.099700 0.131105 0.325826 O\n0.779762 0.590861 0.046431 O\n0.188229 0.407774 0.452717 O\n0.220977 0.407784 0.952716 O\n0.812521 0.590862 0.546436 O\n0.284422 0.695525 0.132661 O\n0.588256 0.303122 0.366499 O\n0.716300 0.303132 0.866498 O\n0.412511 0.695519 0.632655 O\n0.870748 0.178684 0.011553 O\n0.691436 0.819987 0.487615 O\n0.387639 0.080459 0.671814 O\n0.306531 0.918204 0.827353 O\n0.613105 0.918206 0.327356 O\n0.694227 0.080469 0.171816 O\n0.516743 0.724090 0.885377 O\n0.208785 0.724085 0.385385 O\n",
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"formula_full": "Mn4 Si2 P8 O28",
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},
{
"id": "jvasp-96874",
"created_at": "2022-09-04T14:35:59.599837Z",
"updated_at": "2022-09-04T14:35:59.599867Z",
"structure_string": "Cu2 H24 N4 Cl8 O4\n1.0\n7.478141 0.000000 0.000000\n-0.000000 7.478141 0.000000\n0.000000 0.000000 7.861199\nCu H N Cl O\n2 24 4 8 4\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.075750 0.415290 0.174041 H\n0.924250 0.584710 0.174041 H\n0.575750 0.084710 0.674041 H\n0.424250 0.915290 0.674041 H\n0.924250 0.584710 0.825959 H\n0.424250 0.915290 0.325959 H\n0.575750 0.084710 0.325959 H\n0.415290 0.075750 0.174041 H\n0.584710 0.924250 0.174041 H\n0.084710 0.575750 0.674041 H\n0.915290 0.424250 0.674041 H\n0.075750 0.415290 0.825959 H\n0.415290 0.075750 0.825959 H\n0.915290 0.424250 0.325959 H\n0.084710 0.575750 0.325959 H\n0.077199 0.077199 0.322294 H\n0.922801 0.922801 0.322294 H\n0.422801 0.577199 0.822295 H\n0.577199 0.422801 0.822295 H\n0.922801 0.922801 0.677706 H\n0.077199 0.077199 0.677706 H\n0.577199 0.422801 0.177706 H\n0.422801 0.577199 0.177706 H\n0.584710 0.924250 0.825959 H\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.280615 0.719384 0.500000 Cl\n0.719384 0.280615 0.500000 Cl\n0.219384 0.219384 0.000000 Cl\n0.780615 0.780615 0.000000 Cl\n0.279832 0.720168 0.000000 Cl\n0.720168 0.279832 0.000000 Cl\n0.220168 0.220168 0.500000 Cl\n0.779832 0.779832 0.500000 Cl\n0.500000 0.500000 0.748302 O\n0.500000 0.500000 0.251698 O\n0.000000 0.000000 0.751698 O\n0.000000 0.000000 0.248302 O\n",
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{
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"created_at": "2022-09-04T14:36:07.170557Z",
"updated_at": "2022-09-04T14:36:07.170581Z",
"structure_string": "Ge12 Pb3 O27\n1.0\n11.510481 0.000000 0.000000\n-5.755240 9.968369 -0.000000\n-0.000000 -0.000000 4.823608\nGe Pb O\n12 3 27\ndirect\n0.666667 0.333333 0.114801 Ge\n0.000000 0.000000 0.000000 Ge\n0.333333 0.666667 0.885199 Ge\n0.148907 0.491400 0.395037 Ge\n0.508600 0.657506 0.395037 Ge\n0.342494 0.851093 0.395037 Ge\n0.657506 0.508600 0.604964 Ge\n0.851093 0.342494 0.604964 Ge\n0.491400 0.148907 0.604964 Ge\n0.180437 0.000000 0.500000 Ge\n0.000000 0.180437 0.500000 Ge\n0.819563 0.819563 0.500000 Ge\n0.673931 0.000000 0.000000 Pb\n0.000000 0.673932 0.000000 Pb\n0.326069 0.326069 0.000000 Pb\n0.248554 0.738397 0.664044 O\n0.491149 0.000000 0.500000 O\n0.602840 0.179484 0.884948 O\n0.820516 0.423355 0.884948 O\n0.576645 0.397161 0.884948 O\n0.423355 0.820516 0.115053 O\n0.397160 0.576645 0.115053 O\n0.179484 0.602840 0.115053 O\n0.510158 0.261603 0.335957 O\n0.738397 0.248553 0.335957 O\n0.751447 0.489842 0.335957 O\n0.489842 0.751447 0.664044 O\n0.154411 0.095314 0.238649 O\n0.324605 0.106790 0.713581 O\n0.893209 0.217814 0.713581 O\n0.782186 0.675395 0.713581 O\n0.217814 0.893210 0.286419 O\n0.675395 0.782186 0.286419 O\n0.106791 0.324605 0.286419 O\n0.000000 0.491149 0.500000 O\n0.904686 0.059097 0.238649 O\n0.940903 0.845589 0.238649 O\n0.059097 0.904686 0.761351 O\n0.845589 0.940903 0.761351 O\n0.095314 0.154411 0.761351 O\n0.261603 0.510158 0.664044 O\n0.508850 0.508850 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:35:59.086291Z",
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"structure_string": "Ba2 Ti4 P8 O28\n1.0\n7.433082 0.039353 1.191646\n-0.068884 7.432867 1.191646\n0.003705 0.003760 9.824146\nBa Ti P O\n2 4 8 28\ndirect\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.444921 0.555079 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.555080 0.444921 0.750001 Ti\n0.823699 0.735327 0.299162 P\n0.735328 0.823699 0.799162 P\n0.264673 0.176301 0.200839 P\n0.631132 0.252609 0.061324 P\n0.252610 0.631132 0.561324 P\n0.368869 0.747391 0.938677 P\n0.747391 0.368868 0.438677 P\n0.176301 0.264673 0.700839 P\n0.560763 0.369485 0.393139 O\n0.128922 0.477657 0.663780 O\n0.522344 0.871079 0.836222 O\n0.842194 0.193628 0.412064 O\n0.806372 0.157806 0.087937 O\n0.157807 0.806372 0.587937 O\n0.193629 0.842194 0.912064 O\n0.951653 0.787792 0.162638 O\n0.369486 0.560763 0.893139 O\n0.212208 0.048348 0.337363 O\n0.048348 0.212208 0.837363 O\n0.787793 0.951652 0.662638 O\n0.622231 0.745717 0.290562 O\n0.254283 0.377769 0.209439 O\n0.377770 0.254283 0.709440 O\n0.745718 0.622231 0.790562 O\n0.860961 0.829557 0.417659 O\n0.170443 0.139039 0.082342 O\n0.139040 0.170443 0.582342 O\n0.829558 0.860961 0.917659 O\n0.871079 0.522343 0.336221 O\n0.477657 0.128921 0.163780 O\n0.399476 0.737302 0.089328 O\n0.262698 0.600524 0.410672 O\n0.600525 0.262698 0.910673 O\n0.737303 0.399476 0.589329 O\n0.439237 0.630515 0.606862 O\n0.630515 0.439237 0.106862 O\n",
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"formula_full": "Ba2 Ti4 P8 O28",
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{
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