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{
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"structure_string": "Ca4 Nb8 O24\n1.0\n5.274679 0.000000 0.000000\n-0.000000 5.831941 0.000000\n0.000000 0.000000 15.146490\nCa Nb O\n4 8 24\ndirect\n0.750000 0.221783 0.000000 Ca\n0.250000 0.778217 0.000000 Ca\n0.750000 0.721783 0.500000 Ca\n0.250000 0.278217 0.500000 Ca\n0.298711 0.812932 0.335183 Nb\n0.701290 0.187068 0.664817 Nb\n0.201289 0.812932 0.664817 Nb\n0.701290 0.687068 0.835183 Nb\n0.298711 0.312932 0.164817 Nb\n0.798711 0.187068 0.335183 Nb\n0.798711 0.687068 0.164817 Nb\n0.201289 0.312932 0.835183 Nb\n0.093004 0.094925 0.912361 O\n0.007139 0.929595 0.401522 O\n0.507139 0.570405 0.098478 O\n0.492862 0.929595 0.598478 O\n0.992862 0.570405 0.901522 O\n0.593004 0.405075 0.587639 O\n0.876227 0.362871 0.757437 O\n0.406996 0.594925 0.412361 O\n0.376227 0.137129 0.742563 O\n0.623773 0.362871 0.242563 O\n0.123773 0.137129 0.257437 O\n0.123773 0.637129 0.242563 O\n0.623773 0.862870 0.257437 O\n0.376227 0.637129 0.757437 O\n0.406996 0.094925 0.087639 O\n0.876227 0.862870 0.742563 O\n0.492862 0.429595 0.901522 O\n0.507139 0.070405 0.401522 O\n0.007139 0.429595 0.098478 O\n0.593004 0.905075 0.912361 O\n0.093004 0.594925 0.587639 O\n0.906996 0.905075 0.087639 O\n0.992862 0.070405 0.598478 O\n0.906996 0.405075 0.412361 O\n",
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{
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"structure_string": "Mg4 I8 O24\n1.0\n5.706918 0.000000 0.000000\n0.000000 16.983640 0.000000\n0.000000 0.000000 5.324297\nMg I O\n4 8 24\ndirect\n0.170740 0.091459 0.695517 Mg\n0.329261 0.908541 0.195516 Mg\n0.670740 0.408541 0.304484 Mg\n0.829261 0.591459 0.804484 Mg\n0.766135 0.707383 0.252281 I\n0.733866 0.292617 0.752281 I\n0.647917 0.076272 0.026140 I\n0.852083 0.923728 0.526140 I\n0.266135 0.792617 0.747720 I\n0.233865 0.207383 0.247719 I\n0.147917 0.423728 0.973861 I\n0.352083 0.576272 0.473860 I\n0.511867 0.167764 0.890635 O\n0.967103 0.699827 0.982179 O\n0.890246 0.482230 0.077866 O\n0.891118 0.380682 0.621875 O\n0.829741 0.049863 0.744739 O\n0.670260 0.950137 0.244739 O\n0.608882 0.619318 0.121875 O\n0.609754 0.517770 0.577867 O\n0.532898 0.300173 0.482179 O\n0.541295 0.344518 0.978073 O\n0.488133 0.667764 0.609366 O\n0.170259 0.549863 0.755262 O\n0.467102 0.800173 0.017822 O\n0.390246 0.017770 0.922134 O\n0.391118 0.119319 0.378126 O\n0.329741 0.450137 0.255262 O\n0.958706 0.655482 0.478073 O\n0.108882 0.880682 0.878126 O\n0.109754 0.982230 0.422134 O\n0.032898 0.199827 0.517822 O\n0.041295 0.155482 0.021928 O\n0.011867 0.332236 0.109366 O\n0.458706 0.844518 0.521928 O\n-0.011867 0.832236 0.390635 O\n",
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{
"id": "jvasp-98372",
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"structure_string": "Ce4 Si12 N20\n1.0\n4.810760 0.000000 0.000000\n0.000000 7.868169 0.000000\n0.000000 0.000000 11.280393\nCe Si N\n4 12 20\ndirect\n0.504553 0.058785 0.170515 Ce\n0.995447 0.941215 0.670515 Ce\n0.004553 0.441215 0.829485 Ce\n0.495447 0.558785 0.329485 Ce\n0.015197 0.337856 0.161249 Si\n0.515197 0.162144 0.838751 Si\n0.984803 0.837856 0.338751 Si\n0.484803 0.662144 0.661249 Si\n0.015359 0.207081 0.416768 Si\n0.984641 0.707081 0.083232 Si\n0.484641 0.792919 0.916768 Si\n0.524167 0.466817 0.040880 Si\n0.024167 0.033183 0.959120 Si\n0.475833 0.966817 0.459120 Si\n0.975833 0.533183 0.540879 Si\n0.515359 0.292919 0.583232 Si\n0.814319 0.018545 0.406215 N\n0.314319 0.481455 0.593784 N\n0.331424 0.706121 0.795269 N\n0.671201 0.389140 0.168312 N\n0.831424 0.793879 0.204731 N\n0.668576 0.206121 0.704731 N\n0.168576 0.293879 0.295269 N\n0.453424 0.842769 0.580353 N\n0.953423 0.657231 0.419647 N\n0.546576 0.342769 0.919647 N\n0.185681 0.518545 0.093784 N\n0.046576 0.157231 0.080353 N\n0.705690 0.649297 0.989085 N\n0.794309 0.350703 0.489085 N\n0.294309 0.149297 0.510915 N\n0.828799 0.610861 0.668312 N\n0.328799 0.889140 0.331687 N\n0.171201 0.110860 0.831687 N\n0.205691 0.850703 0.010915 N\n0.685681 0.981455 0.906215 N\n",
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{
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"created_at": "2022-09-04T14:38:15.028759Z",
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"structure_string": "H12 Cl4 O20\n1.0\n9.066630 0.000000 -0.305141\n0.000000 5.538780 0.000000\n-0.232408 0.000000 6.934856\nH Cl O\n12 4 20\ndirect\n0.161542 0.893313 0.065322 H\n0.161542 0.606687 0.065322 H\n0.285989 0.750000 0.208106 H\n0.604653 0.750000 0.403694 H\n0.686893 0.750000 0.183801 H\n0.790622 0.750000 0.407377 H\n0.882979 0.250000 0.937627 H\n0.843678 0.250000 0.685779 H\n0.706575 0.250000 0.842612 H\n0.405337 0.250000 0.629942 H\n0.217743 0.250000 0.598623 H\n0.305044 0.250000 0.831915 H\n0.564405 0.750000 0.819567 Cl\n0.060461 0.750000 0.703039 Cl\n0.944382 0.250000 0.316598 Cl\n0.425656 0.250000 0.193287 Cl\n0.077460 0.533460 0.827900 O\n0.693634 0.750000 0.331797 O\n0.182691 0.750000 0.151499 O\n0.418309 0.034996 0.314378 O\n0.924267 0.463461 0.195032 O\n0.573673 0.535873 0.696809 O\n0.077460 0.966540 0.827900 O\n0.573673 0.964127 0.696809 O\n0.418309 0.465004 0.314378 O\n0.291372 0.250000 0.054255 O\n0.428131 0.750000 0.917699 O\n0.910660 0.750000 0.611192 O\n0.557985 0.250000 0.087825 O\n0.092555 0.250000 0.412569 O\n0.693136 0.750000 0.962959 O\n0.170283 0.750000 0.562795 O\n0.812691 0.250000 0.824020 O\n0.831990 0.250000 0.461413 O\n0.924267 0.036539 0.195032 O\n0.309335 0.250000 0.685808 O\n",
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{
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"created_at": "2022-09-04T14:35:59.711116Z",
"updated_at": "2022-09-04T14:35:59.711142Z",
"structure_string": "K2 Zr4 P6 O24\n1.0\n7.805342 -0.011512 5.427675\n2.830553 7.274027 5.427675\n-0.016860 -0.011512 9.506983\nK Zr P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 K\n0.499999 0.500001 0.499999 K\n0.148845 0.148846 0.148845 Zr\n0.351154 0.351155 0.351154 Zr\n0.851153 0.851155 0.851153 Zr\n0.648845 0.648846 0.648845 Zr\n0.750000 0.036931 0.463069 P\n0.036930 0.463070 0.749999 P\n0.463069 0.750001 0.036930 P\n0.249999 0.963070 0.536930 P\n0.963069 0.536931 0.249999 P\n0.536930 0.250001 0.963069 P\n0.367043 0.239789 0.989099 O\n0.739788 0.867045 0.489099 O\n0.760211 0.010901 0.632955 O\n0.010900 0.632957 0.760211 O\n0.632955 0.760212 0.010900 O\n0.132956 0.510901 0.260211 O\n0.510900 0.260212 0.132956 O\n0.260211 0.132956 0.510900 O\n0.239788 0.989100 0.367043 O\n0.989099 0.367044 0.239788 O\n0.069186 0.294078 0.922545 O\n0.930812 0.705923 0.077454 O\n0.922545 0.069187 0.294077 O\n0.577454 0.205923 0.430813 O\n0.205922 0.430814 0.577454 O\n0.430813 0.577455 0.205922 O\n0.489099 0.739790 0.867043 O\n0.705922 0.077455 0.930812 O\n0.077454 0.930814 0.705922 O\n0.422545 0.794078 0.569186 O\n0.794077 0.569187 0.422544 O\n0.569186 0.422546 0.794077 O\n0.294077 0.922546 0.069186 O\n0.867043 0.489100 0.739788 O\n",
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{
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"structure_string": "Ti4 Tl16 Se16\n1.0\n8.503971 0.000000 0.000000\n0.000000 8.374029 -2.029812\n0.000000 -0.041417 15.833034\nTi Tl Se\n4 16 16\ndirect\n0.388127 0.207825 0.877340 Ti\n0.611873 0.792175 0.122660 Ti\n0.111873 0.207825 0.377340 Ti\n0.888126 0.792175 0.622660 Ti\n-0.001980 0.968599 0.873941 Tl\n0.498020 0.031400 0.626058 Tl\n0.001980 0.031400 0.126059 Tl\n0.501979 0.968600 0.373941 Tl\n0.177354 0.598329 0.889408 Tl\n0.677354 0.401670 0.610592 Tl\n0.707904 0.390352 0.360361 Tl\n0.322646 0.598329 0.389408 Tl\n0.606171 0.807768 0.870852 Tl\n0.106171 0.192232 0.629148 Tl\n0.393829 0.192232 0.129148 Tl\n0.893829 0.807768 0.370852 Tl\n0.792096 0.390352 0.860360 Tl\n0.292096 0.609648 0.639639 Tl\n0.207904 0.609648 0.139639 Tl\n0.822646 0.401671 0.110592 Tl\n0.324960 0.950518 0.784791 Se\n0.824960 0.049481 0.715209 Se\n0.553469 0.605024 0.208863 Se\n0.053469 0.394976 0.291137 Se\n0.446531 0.394975 0.791137 Se\n0.946531 0.605024 0.708863 Se\n0.836895 0.703636 0.033278 Se\n0.385055 0.823495 0.036875 Se\n0.163105 0.296364 0.966722 Se\n0.663105 0.703636 0.533277 Se\n0.885055 0.176505 0.463125 Se\n0.614945 0.176505 0.963125 Se\n0.114945 0.823495 0.536875 Se\n0.175040 0.950518 0.284791 Se\n0.336895 0.296364 0.466722 Se\n0.675040 0.049482 0.215209 Se\n",
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"structure_string": "Ti20 Si16\n1.0\n6.730288 0.000000 -0.000000\n0.000000 6.730288 0.000000\n-0.000000 -0.000000 12.216544\nTi Si\n20 16\ndirect\n0.995433 0.149672 0.621631 Ti\n0.829530 0.829530 0.500000 Ti\n0.670471 0.329530 0.750000 Ti\n0.170470 0.170470 0.000000 Ti\n0.655217 0.996896 0.281401 Ti\n0.344784 0.003104 0.781401 Ti\n0.996896 0.655217 0.718599 Ti\n0.496896 0.844784 0.031401 Ti\n0.503104 0.155217 0.531401 Ti\n0.844784 0.496896 0.968599 Ti\n0.329530 0.670471 0.250000 Ti\n0.003104 0.344784 0.218599 Ti\n0.850328 0.004567 0.878369 Ti\n0.149672 0.995433 0.378369 Ti\n0.004567 0.850328 0.121631 Ti\n0.504567 0.649672 0.628369 Ti\n0.495433 0.350328 0.128369 Ti\n0.649672 0.504567 0.371631 Ti\n0.350328 0.495433 0.871631 Ti\n0.155217 0.503104 0.468599 Ti\n0.705427 0.642006 0.171435 Si\n0.205427 0.857994 0.578564 Si\n0.794573 0.142006 0.078565 Si\n0.857994 0.205427 0.421435 Si\n0.142006 0.794573 0.921435 Si\n0.294573 0.357994 0.671435 Si\n0.698470 0.956569 0.686470 Si\n0.543431 0.198470 0.936470 Si\n0.956569 0.698470 0.313529 Si\n0.456569 0.801530 0.436470 Si\n0.801530 0.456569 0.563529 Si\n0.198470 0.543431 0.063529 Si\n0.043431 0.301530 0.813529 Si\n0.357994 0.294573 0.328565 Si\n0.301530 0.043431 0.186470 Si\n0.642006 0.705427 0.828564 Si\n",
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{
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