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{
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{
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"structure_string": "Al6 Bi10 Br24\n1.0\n10.820129 0.111962 6.429685\n3.712224 10.164011 6.429685\n0.158338 0.111962 12.585347\nAl Bi Br\n6 10 24\ndirect\n0.769900 0.730100 0.250000 Al\n0.250000 0.769900 0.730100 Al\n0.230100 0.269900 0.750000 Al\n0.269900 0.750000 0.230100 Al\n0.730100 0.250000 0.769900 Al\n0.750000 0.230100 0.269900 Al\n0.250000 0.405321 0.094679 Bi\n0.094679 0.250000 0.405321 Bi\n0.405321 0.094679 0.250000 Bi\n0.750000 0.594678 0.905321 Bi\n0.327315 0.327314 0.327314 Bi\n0.594679 0.905321 0.750000 Bi\n0.827315 0.827314 0.827314 Bi\n0.672685 0.672685 0.672685 Bi\n0.172685 0.172685 0.172685 Bi\n0.905321 0.750000 0.594678 Bi\n0.309237 0.932317 0.039624 Br\n0.595648 0.771375 0.200561 Br\n0.799439 0.404352 0.228624 Br\n0.039625 0.309237 0.932318 Br\n0.690763 0.067682 0.960375 Br\n0.299439 0.728625 0.904352 Br\n0.190763 0.460375 0.567683 Br\n0.932318 0.039624 0.309237 Br\n0.904352 0.299439 0.728625 Br\n0.960375 0.690762 0.067682 Br\n0.728625 0.904352 0.299439 Br\n0.809237 0.539624 0.432317 Br\n0.567683 0.190762 0.460375 Br\n0.771375 0.200561 0.595648 Br\n0.700561 0.271375 0.095648 Br\n0.460375 0.567682 0.190762 Br\n0.539625 0.432317 0.809237 Br\n0.228625 0.799439 0.404352 Br\n0.432317 0.809237 0.539624 Br\n0.404352 0.228625 0.799439 Br\n0.067682 0.960375 0.690763 Br\n0.200561 0.595648 0.771375 Br\n0.095648 0.700561 0.271375 Br\n0.271375 0.095648 0.700561 Br\n",
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{
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"created_at": "2022-09-04T14:37:56.985594Z",
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"structure_string": "H24 C10 N4 O2\n1.0\n5.399529 0.000000 0.000000\n0.000000 6.762062 0.000000\n0.000000 0.000000 8.615557\nH C N O\n24 10 4 2\ndirect\n0.785147 0.321854 0.044493 H\n0.443090 0.688502 0.432238 H\n0.214854 0.178146 0.544493 H\n0.233153 0.633058 0.072197 H\n0.214854 0.821854 0.544493 H\n0.556910 0.811498 0.932238 H\n0.754768 0.866069 0.288479 H\n0.754768 0.133931 0.288479 H\n0.233153 0.366941 0.072197 H\n0.797479 0.322554 0.834394 H\n0.797479 0.677445 0.834394 H\n0.556910 0.188502 0.932238 H\n0.443090 0.311498 0.432238 H\n0.513125 0.000000 0.189748 H\n0.766848 0.866941 0.572197 H\n0.531082 0.000000 0.677594 H\n0.245232 0.633931 0.788479 H\n0.245232 0.366069 0.788479 H\n0.486875 0.500000 0.689748 H\n0.202521 0.822554 0.334394 H\n0.468918 0.500000 0.177594 H\n0.785147 0.678145 0.044493 H\n0.202521 0.177445 0.334394 H\n0.766848 0.133059 0.572197 H\n0.359957 0.500000 0.789186 C\n0.640044 0.000000 0.289186 C\n0.676890 0.319352 0.936765 C\n0.323110 0.180648 0.436765 C\n0.349171 0.500000 0.074602 C\n0.875298 0.500000 0.438985 C\n0.650829 0.000000 0.574603 C\n0.676890 0.680648 0.936765 C\n0.323110 0.819352 0.436765 C\n0.124702 0.000000 0.938986 C\n0.485207 0.000000 0.434126 N\n0.142228 0.000000 0.800501 N\n0.857772 0.500000 0.300501 N\n0.514793 0.500000 0.934126 N\n0.109060 0.000000 0.081328 O\n0.890940 0.500000 0.581328 O\n",
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{
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"structure_string": "S16 N16 Cl8\n1.0\n6.470610 0.000000 0.000000\n0.000000 8.805918 -3.386086\n0.000000 -0.818129 13.193244\nS N Cl\n16 16 8\ndirect\n0.374184 0.046525 0.715468 S\n0.192986 0.326371 0.566731 S\n0.739189 0.637780 0.212247 S\n0.807014 0.673629 0.433268 S\n0.125816 0.046525 0.215468 S\n0.307014 0.326371 0.066731 S\n0.065427 0.733644 0.846964 S\n0.692986 0.673629 0.933268 S\n0.760811 0.637780 0.712247 S\n0.239189 0.362220 0.287753 S\n0.874184 0.953475 0.784531 S\n0.434573 0.733645 0.346964 S\n0.934573 0.266356 0.153035 S\n0.565427 0.266356 0.653035 S\n0.260811 0.362220 0.787753 S\n0.625816 0.953475 0.284531 S\n0.259178 0.200796 0.802295 N\n0.583607 0.748269 0.450616 N\n0.416393 0.251731 0.549383 N\n0.392968 0.352058 0.186385 N\n0.107032 0.352058 0.686385 N\n0.240822 0.200796 0.302295 N\n0.740822 0.799204 0.197705 N\n0.067580 0.896560 0.834087 N\n0.567579 0.103440 0.665913 N\n0.432420 0.896560 0.334087 N\n0.916393 0.748269 0.950616 N\n0.932420 0.103440 0.165913 N\n0.759178 0.799204 0.697704 N\n0.083607 0.251731 0.049383 N\n0.607032 0.647942 0.813615 N\n0.892968 0.647942 0.313615 N\n0.853298 0.050483 0.424263 Cl\n0.353298 0.949517 0.075737 Cl\n0.252128 0.584809 0.588266 Cl\n0.247872 0.584809 0.088266 Cl\n0.146702 0.949517 0.575736 Cl\n0.646702 0.050483 0.924263 Cl\n0.747872 0.415191 0.411733 Cl\n0.752128 0.415191 0.911733 Cl\n",
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{
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"structure_string": "Ba4 Cu4 Se8 O24\n1.0\n5.242411 0.000000 0.000000\n0.000000 9.002532 0.000000\n0.000000 0.000000 13.453695\nBa Cu Se O\n4 4 8 24\ndirect\n0.002871 0.754605 0.297987 Ba\n-0.002871 0.254605 0.202013 Ba\n0.002871 0.754605 0.702013 Ba\n-0.002871 0.254605 0.797986 Ba\n0.542148 0.045816 0.632403 Cu\n0.457852 0.545816 0.867596 Cu\n0.457852 0.545816 0.132403 Cu\n0.542148 0.045816 0.367597 Cu\n0.921809 0.659443 0.000000 Se\n0.494296 0.418283 0.637535 Se\n0.470130 0.728278 0.500000 Se\n0.494296 0.418283 0.362465 Se\n0.505704 0.918282 0.137535 Se\n0.505704 0.918282 0.862465 Se\n0.529870 0.228278 0.000000 Se\n0.078190 0.159443 0.500000 Se\n0.472018 0.240496 0.688901 O\n0.980938 0.065274 0.396838 O\n0.527982 0.740496 0.811098 O\n0.316136 0.504750 0.730177 O\n0.472018 0.240496 0.311099 O\n0.458527 0.332844 0.105217 O\n0.980938 0.065274 0.603162 O\n0.527982 0.740496 0.188901 O\n0.683863 0.004750 0.769822 O\n0.799134 0.466050 0.664751 O\n0.019061 0.565274 0.103162 O\n0.316136 0.504750 0.269822 O\n0.799134 0.466050 0.335248 O\n0.145794 0.723141 0.500000 O\n0.854206 0.223141 0.000000 O\n0.415060 0.108204 0.500000 O\n0.584939 0.608204 0.000000 O\n0.458527 0.332844 0.894783 O\n0.541473 0.832844 0.605217 O\n0.200866 0.966050 0.164751 O\n0.683863 0.004750 0.230177 O\n0.200866 0.966050 0.835248 O\n0.019061 0.565274 0.896838 O\n0.541473 0.832844 0.394783 O\n",
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{
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{
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"structure_string": "Cd24 N16\n1.0\n8.950036 0.000000 -3.164316\n-4.475017 7.750958 -3.164316\n-0.000000 -0.000000 9.492947\nCd N\n24 16\ndirect\n0.755455 0.030540 0.476978 Cd\n0.476978 0.755455 0.030540 Cd\n0.969460 0.523022 0.244545 Cd\n0.255455 0.778477 0.724914 Cd\n0.446438 0.469460 0.224914 Cd\n0.023022 0.053562 0.278476 Cd\n0.778477 0.724915 0.255454 Cd\n0.775086 0.553562 0.530540 Cd\n0.553562 0.530540 0.775086 Cd\n0.469460 0.224914 0.446438 Cd\n0.721524 0.976979 0.946438 Cd\n0.976979 0.946438 0.721523 Cd\n0.278477 0.023022 0.053562 Cd\n0.523022 0.244545 0.969460 Cd\n0.724915 0.255455 0.778476 Cd\n0.221524 0.275086 0.744545 Cd\n0.744546 0.221524 0.275085 Cd\n0.030540 0.476978 0.755455 Cd\n0.275086 0.744545 0.221523 Cd\n0.244545 0.969460 0.523021 Cd\n0.946438 0.721524 0.976978 Cd\n0.224914 0.446438 0.469460 Cd\n0.530540 0.775086 0.553562 Cd\n0.053562 0.278477 0.023022 Cd\n0.500000 0.500000 0.500000 N\n0.278533 0.528533 0.750000 N\n0.750000 0.778533 0.028532 N\n0.528533 0.750000 0.278532 N\n0.721468 0.471468 0.250000 N\n0.028533 0.750000 0.778533 N\n0.750000 0.278533 0.528532 N\n0.778533 0.028533 0.750000 N\n0.250000 0.721468 0.471467 N\n0.471468 0.250000 0.721467 N\n0.971468 0.250000 0.221467 N\n0.250000 0.221467 0.971468 N\n0.221467 0.971468 0.250000 N\n0.500000 -0.000000 -0.000000 N\n0.000000 0.000000 0.500000 N\n-0.000000 0.500000 -0.000000 N\n",
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{
"id": "jvasp-97013",
"created_at": "2022-09-04T14:36:31.357282Z",
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"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n10.547526 0.000000 0.000000\n0.000000 8.136637 0.000000\n0.000000 0.000000 4.980353\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.811682 0.319878 0.751440 Li\n0.188318 0.680122 0.251440 Li\n0.688319 0.819878 0.251440 Li\n0.311682 0.180122 0.751440 Li\n0.655936 0.417430 0.245452 Al\n0.344065 0.582570 0.745452 Al\n0.844065 0.917431 0.745452 Al\n0.155935 0.082570 0.245452 Al\n0.858019 0.128774 0.244335 Si\n0.141981 0.871227 0.744335 Si\n0.641981 0.628774 0.744335 Si\n0.358019 0.371226 0.244335 Si\n0.482310 0.958693 0.113332 H\n0.982310 0.541308 0.113332 H\n0.017690 0.458693 0.613332 H\n0.517690 0.041308 0.613332 H\n0.469651 0.829197 0.360903 H\n0.969651 0.670804 0.360903 H\n0.030349 0.329196 0.860902 H\n0.530349 0.170804 0.860902 H\n0.019616 0.579720 0.284751 O\n0.980384 0.420281 0.784751 O\n0.170540 0.893330 0.067190 O\n0.829460 0.106671 0.567189 O\n0.329460 0.393330 0.567189 O\n0.670541 0.606671 0.067190 O\n0.184009 0.042761 0.590099 O\n0.815991 0.957240 0.090099 O\n0.315991 0.542761 0.090099 O\n0.272818 0.218817 0.127007 O\n0.727182 0.781184 0.627006 O\n0.227182 0.718817 0.627006 O\n0.772818 0.281184 0.127007 O\n0.006646 0.167826 0.179189 O\n0.993354 0.832174 0.679189 O\n0.493354 0.667826 0.679189 O\n0.506647 0.332174 0.179189 O\n0.519617 0.920281 0.284751 O\n0.684009 0.457239 0.590099 O\n0.480384 0.079719 0.784751 O\n",
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{
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"structure_string": "Nb12 Cl20 O8\n1.0\n6.732077 0.000000 0.000000\n0.000000 8.162628 0.000000\n0.000000 0.000000 14.592478\nNb Cl O\n12 20 8\ndirect\n0.000000 0.027878 0.134063 Nb\n0.711831 0.741903 0.259876 Nb\n0.788169 0.241903 0.240124 Nb\n0.788169 0.758097 0.759876 Nb\n0.288169 0.258097 0.740124 Nb\n0.711831 0.258097 0.740124 Nb\n0.211831 0.758097 0.759876 Nb\n0.211831 0.241903 0.240124 Nb\n0.500000 0.472122 0.634063 Nb\n0.500000 0.527878 0.365937 Nb\n0.288169 0.741903 0.259876 Nb\n0.000000 0.972122 0.865937 Nb\n0.500000 0.206621 0.360251 Cl\n0.000000 0.222987 0.627991 Cl\n0.000000 0.777013 0.372009 Cl\n0.500000 0.722988 0.872009 Cl\n0.500000 0.277013 0.127991 Cl\n0.000000 0.293379 0.860251 Cl\n0.000000 0.706621 0.139749 Cl\n0.500000 0.793379 0.639749 Cl\n0.500000 0.291851 0.874992 Cl\n0.000000 0.791851 0.625008 Cl\n0.500000 0.708149 0.125008 Cl\n0.500000 0.829795 0.390618 Cl\n0.000000 0.670206 0.890618 Cl\n0.000000 0.329795 0.109383 Cl\n0.500000 0.170205 0.609383 Cl\n0.255931 0.500000 0.500000 Cl\n0.755932 0.000000 0.000000 Cl\n0.744069 0.500000 0.500000 Cl\n0.000000 0.208149 0.374992 Cl\n0.244069 0.000000 0.000000 Cl\n0.223539 0.991530 0.226348 O\n0.223539 0.008471 0.773652 O\n0.276461 0.491530 0.273652 O\n0.276461 0.508471 0.726349 O\n0.776462 0.008471 0.773652 O\n0.776462 0.991530 0.226348 O\n0.723539 0.508471 0.726349 O\n0.723539 0.491530 0.273652 O\n",
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}