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{
"id": "jvasp-33320",
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"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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{
"id": "jvasp-30620",
"created_at": "2022-09-04T14:37:12.836353Z",
"updated_at": "2022-09-04T14:37:12.836371Z",
"structure_string": "Ti6 Al2 Se4 Cl2 O16\n1.0\n7.424875 -1.428940 1.067948\n-1.057401 8.851253 -1.355083\n1.797720 -1.809409 8.012803\nTi Al Se Cl O\n6 2 4 2 16\ndirect\n0.479822 0.795995 0.974381 Ti\n0.529026 0.040913 0.506734 Ti\n0.902140 0.996532 0.103462 Ti\n0.709794 0.167856 0.910200 Ti\n0.108075 0.856492 0.317633 Ti\n0.138366 0.174283 0.611052 Ti\n0.298805 0.170313 0.185268 Al\n0.694980 0.855283 0.580159 Al\n0.252948 0.574050 0.390046 Se\n0.907753 0.459221 0.471613 Se\n0.816701 0.586999 0.330939 Se\n0.107918 0.660133 0.793487 Se\n0.413297 0.311076 0.718749 Cl\n0.635658 0.647241 0.021678 Cl\n0.198144 0.251639 0.426453 O\n0.720248 0.098994 0.322488 O\n0.569068 0.748705 0.740196 O\n0.613063 0.059992 0.715718 O\n0.282265 0.999989 0.485379 O\n0.057215 0.847026 0.849862 O\n0.111909 0.154620 0.098292 O\n0.950982 0.875572 0.209573 O\n0.944249 0.962034 0.548437 O\n0.550835 0.831840 0.445637 O\n0.331769 0.966733 0.148404 O\n0.957779 0.273536 0.813903 O\n0.219384 0.672738 0.946967 O\n0.530240 0.273721 0.087260 O\n0.720507 0.995091 0.976052 O\n0.247075 0.691375 0.269980 O\n",
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],
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{
"id": "jvasp-8418",
"created_at": "2022-09-04T14:37:07.132554Z",
"updated_at": "2022-09-04T14:37:07.132582Z",
"structure_string": "Ba1 Mn1 Al1 Cu1 O5\n1.0\n3.732152 0.000000 0.000000\n0.000000 3.732152 0.000000\n0.000000 0.000000 7.757984\nBa Mn Al Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.002751 Ba\n0.500000 0.500000 0.316852 Mn\n0.000000 0.000000 0.544946 Al\n0.500000 0.500000 0.732067 Cu\n0.500000 0.000000 0.378586 O\n0.000000 0.500000 0.378586 O\n0.500000 0.000000 0.694834 O\n0.000000 0.500000 0.694834 O\n0.500000 0.500000 0.068647 O\n",
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{
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"created_at": "2022-09-04T14:37:08.794167Z",
"updated_at": "2022-09-04T14:37:08.794191Z",
"structure_string": "Ba1 Y1 Cu1 Sb1 O5\n1.0\n4.132541 0.000000 0.000000\n0.000000 4.132541 -0.000000\n0.000000 0.000000 7.613650\nBa Y Cu Sb O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.013101 Ba\n0.000000 0.000000 0.566791 Y\n0.500000 0.500000 0.724304 Cu\n0.500000 0.500000 0.321135 Sb\n0.500000 0.000000 0.342368 O\n0.000000 0.500000 0.342368 O\n0.500000 0.000000 0.720177 O\n0.000000 0.500000 0.720177 O\n0.500000 0.500000 0.061662 O\n",
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{
"id": "jvasp-121961",
"created_at": "2022-09-04T14:38:50.271273Z",
"updated_at": "2022-09-04T14:38:50.271298Z",
"structure_string": "Ba1 Ca2 Mg1 Si2 O8\n1.0\n5.448987 0.000000 0.000000\n-2.724495 4.718961 0.000000\n-0.000000 -0.000000 6.838021\nBa Ca Mg Si O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333334 0.666667 0.841093 Ca\n0.666667 0.333333 0.158907 Ca\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666667 0.272792 Si\n0.666667 0.333333 0.727208 Si\n0.333334 0.666667 0.509306 O\n0.666667 0.333333 0.490693 O\n0.646131 0.886572 0.174615 O\n0.113428 0.759557 0.174615 O\n0.240443 0.353870 0.174615 O\n0.353871 0.113427 0.825384 O\n0.886573 0.240443 0.825384 O\n0.759558 0.646130 0.825384 O\n",
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{
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"created_at": "2022-09-04T14:38:50.788261Z",
"updated_at": "2022-09-04T14:38:50.788297Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n5.883186 0.173034 1.906492\n0.068207 5.885335 1.906492\n0.069843 0.071099 6.439344\nLi Mn P H O\n1 1 3 1 10\ndirect\n0.104693 -0.104694 0.500000 Li\n0.321287 0.678712 -0.000000 Mn\n0.798207 0.559586 0.087641 P\n0.417676 0.582324 0.499999 P\n0.440413 0.201793 0.912357 P\n0.770735 0.229265 -0.000000 H\n0.644694 0.672398 0.933819 O\n0.299924 0.990024 0.000676 O\n0.380667 0.757772 0.627296 O\n0.674006 0.596893 0.338636 O\n0.696898 0.165035 0.876490 O\n0.834965 0.303101 0.123509 O\n0.403106 0.325994 0.661363 O\n0.242228 0.619333 0.372703 O\n0.009975 0.700076 -0.000677 O\n0.327601 0.355305 0.066180 O\n",
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"formula_full": "Li1 Mn1 P3 H1 O10",
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{
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"created_at": "2022-09-04T14:38:48.790093Z",
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"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.871816 -0.000000 0.000000\n0.000000 3.871816 0.000000\n-0.000000 -0.000000 15.805256\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n-0.000000 0.500000 0.184118 Sr\n0.500000 0.000000 0.815882 Sr\n-0.000000 0.500000 0.413685 Sr\n0.500000 0.000000 0.586316 Sr\n0.500000 0.000000 0.305826 Mn\n-0.000000 0.500000 0.694175 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.092106 S\n-0.000000 0.500000 0.907895 S\n0.000000 0.000000 0.288499 O\n0.500000 0.500000 0.288499 O\n0.500000 0.500000 0.711501 O\n0.000000 0.000000 0.711501 O\n0.500000 0.000000 0.430423 O\n-0.000000 0.500000 0.569577 O\n",
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{
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"created_at": "2022-09-04T14:38:48.294703Z",
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"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.867442 0.018344 0.150473\n1.838870 7.350657 0.069131\n-0.009702 -0.021248 8.196049\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.119677 0.324919 0.346412 Li\n0.391840 0.151069 0.875489 Li\n0.598380 0.839511 0.119761 Li\n0.887819 0.680277 0.642184 Li\n0.006501 0.500903 0.994262 Cr\n0.494854 0.002428 0.496650 Cr\n0.631392 0.240823 0.152670 P\n0.879208 0.251358 0.668288 P\n0.112660 0.746625 0.328884 P\n0.374429 0.766148 0.842751 P\n0.965726 0.012137 0.009974 H\n0.444207 0.513648 0.428223 H\n0.536409 0.498645 0.654454 H\n0.655219 0.143477 0.691710 O\n0.855348 0.350456 0.173579 O\n0.716721 0.451354 0.592483 O\n0.626739 0.657399 0.941471 O\n0.480616 0.811938 0.671303 O\n0.757238 0.053406 0.060199 O\n0.351639 0.842970 0.308612 O\n0.991241 0.700329 0.169917 O\n0.517925 0.192578 0.319720 O\n0.389829 0.340907 0.044721 O\n0.236962 0.549063 0.416437 O\n0.166142 0.642645 0.814584 O\n0.006710 0.296061 0.825979 O\n0.103242 0.175454 0.535206 O\n0.246780 0.941602 0.940185 O\n0.883430 0.839961 0.453786 O\n",
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{
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"created_at": "2022-09-04T14:38:51.016990Z",
"updated_at": "2022-09-04T14:38:51.017011Z",
"structure_string": "Rb1 Hg3 N1 Cl8 O2\n1.0\n10.213231 0.017539 2.568568\n9.382160 4.035527 2.568568\n-0.433244 -0.089611 8.961030\nRb Hg N Cl O\n1 3 1 8 2\ndirect\n0.519719 0.519720 0.793517 Rb\n0.031245 0.031245 0.314972 Hg\n0.856530 0.856532 0.192170 Hg\n0.205300 0.205301 0.448228 Hg\n0.694843 0.694845 0.024360 N\n0.249815 0.249816 0.165670 Cl\n0.803991 0.803993 0.464673 Cl\n0.158918 0.158918 0.720181 Cl\n0.875570 0.875572 0.909652 Cl\n0.614713 0.614715 0.408804 Cl\n0.091552 0.091552 0.054193 Cl\n0.446462 0.446463 0.183539 Cl\n0.961909 0.961911 0.560692 Cl\n0.317881 0.317882 0.813079 O\n0.721842 0.721844 0.902673 O\n",
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"volume": 372.52374917847493,
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{
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"created_at": "2022-09-04T14:38:48.275021Z",
"updated_at": "2022-09-04T14:38:48.275048Z",
"structure_string": "Ba1 Sm1 Fe1 Cu1 O5\n1.0\n3.924349 0.000000 0.000000\n0.000000 3.924349 0.000000\n-0.000000 -0.000000 7.683975\nBa Sm Fe Cu O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.727170 Ba\n0.500000 0.500000 0.203212 Sm\n0.000000 0.000000 0.448602 Fe\n0.000000 0.000000 0.993677 Cu\n0.500000 0.000000 0.398359 O\n-0.000000 0.500000 0.398359 O\n0.500000 0.000000 0.015112 O\n-0.000000 0.500000 0.015112 O\n0.000000 0.000000 0.688393 O\n",
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{
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"created_at": "2022-09-04T14:38:50.959599Z",
"updated_at": "2022-09-04T14:38:50.959623Z",
"structure_string": "Ca2 Mg2 P2 O8 F2\n1.0\n5.328606 -0.026101 1.242889\n-1.883318 4.984760 1.242889\n0.011472 0.016511 6.929326\nCa Mg P O F\n2 2 2 8 2\ndirect\n0.662468 0.337532 0.750001 Ca\n0.337532 0.662468 0.250000 Ca\n-0.000000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.320739 0.679260 0.750001 P\n0.679261 0.320740 0.250000 P\n0.598442 0.742683 0.588233 O\n0.401558 0.257317 0.411768 O\n0.257317 0.401558 0.911768 O\n0.742683 0.598442 0.088232 O\n0.328827 0.890163 0.868828 O\n0.671173 0.109837 0.131173 O\n0.109836 0.671173 0.631174 O\n0.890164 0.328827 0.368827 O\n0.915552 0.084449 0.750000 F\n0.084448 0.915551 0.250000 F\n",
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}