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{
"id": "jvasp-87189",
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"structure_string": "Sr2 Fe6 P8 O28\n1.0\n6.986202 0.000000 -2.839092\n0.000000 7.688302 0.000000\n0.045940 0.000000 9.679532\nSr Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.819123 0.129500 0.472656 Fe\n0.819123 0.370499 0.972656 Fe\n0.180877 0.870499 0.527344 Fe\n0.000000 0.000000 0.000000 Fe\n0.180877 0.629500 0.027344 Fe\n-0.000000 0.500000 0.500000 Fe\n0.598073 0.058363 0.700044 P\n0.401926 0.558363 0.799956 P\n0.401926 0.941637 0.299956 P\n0.598073 0.441637 0.200044 P\n0.116588 0.293839 0.807095 P\n0.883412 0.706160 0.192905 P\n0.116588 0.206160 0.307095 P\n0.883412 0.793839 0.692904 P\n-0.007571 0.784985 0.861716 O\n0.028682 0.422090 0.884905 O\n0.028682 0.077910 0.384905 O\n0.971317 0.577908 0.115095 O\n0.007571 0.284985 0.638284 O\n0.971317 0.922090 0.615095 O\n0.840508 0.620443 0.610989 O\n0.394553 0.017638 0.688212 O\n0.159492 0.120443 0.889011 O\n0.159492 0.379557 0.389011 O\n0.840508 0.879557 0.110989 O\n0.279423 0.612244 0.637584 O\n0.720577 0.112244 0.862416 O\n0.720577 0.387756 0.362416 O\n0.279423 0.887755 0.137584 O\n0.622422 0.183997 0.587123 O\n0.007571 0.215015 0.138284 O\n0.377577 0.683997 0.912876 O\n0.622422 0.316002 0.087124 O\n0.677442 0.869571 0.675504 O\n0.322557 0.369571 0.824495 O\n0.322557 0.130428 0.324496 O\n0.677442 0.630428 0.175504 O\n0.394553 0.482362 0.188212 O\n0.605447 0.982362 0.311788 O\n0.605447 0.517638 0.811788 O\n0.377578 0.816002 0.412876 O\n-0.007571 0.715014 0.361716 O\n",
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{
"id": "jvasp-89763",
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"structure_string": "Tl2 H12 N6 O24\n1.0\n5.995813 3.461684 3.454446\n-5.995813 3.461684 3.454446\n-0.000000 -6.923369 3.454446\nTl H N O\n2 12 6 24\ndirect\n0.754858 0.754858 0.754859 Tl\n0.245143 0.245143 0.245143 Tl\n0.638800 0.325737 0.373989 H\n0.373988 0.638800 0.325738 H\n0.325737 0.373988 0.638801 H\n0.361201 0.674264 0.626014 H\n0.626013 0.361201 0.674265 H\n0.674264 0.626013 0.361202 H\n0.155830 0.590519 0.302974 H\n0.302973 0.155830 0.590520 H\n0.409482 0.697027 0.844172 H\n0.844171 0.409482 0.697028 H\n0.697027 0.844171 0.409482 H\n0.590519 0.302973 0.155831 H\n0.337738 0.894398 0.132446 N\n0.894398 0.132445 0.337739 N\n0.132445 0.337738 0.894399 N\n0.662262 0.105602 0.867556 N\n0.867556 0.662263 0.105603 N\n0.105602 0.867555 0.662263 N\n0.700211 0.651577 0.063551 O\n0.352448 0.271803 0.557765 O\n0.442237 0.647552 0.728199 O\n0.728198 0.442237 0.647553 O\n0.647552 0.728198 0.442238 O\n0.936451 0.299790 0.348424 O\n0.348424 0.936451 0.299791 O\n0.299790 0.348424 0.936452 O\n0.063550 0.700211 0.651578 O\n0.651577 0.063550 0.700212 O\n0.005634 0.035142 0.292749 O\n0.632048 0.250775 0.944374 O\n0.035142 0.292748 0.005634 O\n0.994367 0.964859 0.707254 O\n0.707252 0.994367 0.964860 O\n0.964859 0.707252 0.994368 O\n0.749226 0.055628 0.367953 O\n0.367953 0.749226 0.055629 O\n0.055628 0.367953 0.749226 O\n0.250775 0.944373 0.632049 O\n0.271803 0.557764 0.352449 O\n0.944373 0.632048 0.250776 O\n0.292748 0.005634 0.035142 O\n0.557764 0.352448 0.271804 O\n",
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"formula_full": "Tl2 H12 N6 O24",
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{
"id": "jvasp-98873",
"created_at": "2022-09-04T14:35:40.992739Z",
"updated_at": "2022-09-04T14:35:40.992754Z",
"structure_string": "Fe4 Te4 S8 N8 Cl20\n1.0\n7.308607 0.000000 -0.946326\n0.000000 12.148112 0.000000\n-0.003109 0.000000 12.377628\nFe Te S N Cl\n4 4 8 8 20\ndirect\n0.727501 0.857004 0.461605 Fe\n0.272500 0.357004 0.038395 Fe\n0.272500 0.142996 0.538395 Fe\n0.727500 0.642995 0.961605 Fe\n0.135034 0.939738 0.261077 Te\n0.864966 0.439738 0.238923 Te\n0.864966 0.060262 0.738923 Te\n0.135034 0.560262 0.761077 Te\n0.378838 0.018712 0.158175 S\n0.705945 0.196730 0.914800 S\n0.705945 0.303269 0.414800 S\n0.621163 0.518712 0.341825 S\n0.294055 0.696730 0.585200 S\n0.378838 0.481288 0.658175 S\n0.621162 0.981288 0.841825 S\n0.294055 0.803269 0.085200 S\n0.596677 0.085985 0.920593 N\n0.156478 0.694342 0.671697 N\n0.156478 0.805658 0.171697 N\n0.843522 0.194342 0.828303 N\n0.843522 0.305658 0.328303 N\n0.403323 0.585985 0.579407 N\n0.403323 0.914015 0.079407 N\n0.596677 0.414015 0.420593 N\n0.266300 0.328468 0.861165 Cl\n0.862006 0.496610 0.648960 Cl\n0.467352 0.796574 0.372536 Cl\n0.945433 0.762529 0.396834 Cl\n0.733700 0.828468 0.638835 Cl\n0.236859 0.968362 0.570570 Cl\n0.763141 0.468362 0.929430 Cl\n0.945433 0.737471 0.896834 Cl\n0.236860 0.531638 0.070570 Cl\n0.763141 0.031638 0.429430 Cl\n0.733701 0.671531 0.138835 Cl\n0.137994 0.503390 0.351040 Cl\n0.862006 0.003390 0.148960 Cl\n0.266300 0.171532 0.361165 Cl\n0.054568 0.262529 0.103165 Cl\n0.054568 0.237471 0.603165 Cl\n0.137994 0.996610 0.851040 Cl\n0.532649 0.203426 0.627463 Cl\n0.467352 0.703426 0.872537 Cl\n0.532649 0.296574 0.127463 Cl\n",
"nsites": 44,
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"density_atomic": 0.040039254096139267,
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"formula_full": "Fe4 Te4 S8 N8 Cl20",
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{
"id": "jvasp-91480",
"created_at": "2022-09-04T14:35:47.334203Z",
"updated_at": "2022-09-04T14:35:47.334229Z",
"structure_string": "K6 Sb14 S6 O18\n1.0\n14.473619 0.000001 -0.000000\n-7.236811 12.534522 0.000000\n-0.000000 -0.000000 5.672816\nK Sb S O\n6 14 6 18\ndirect\n0.708001 0.897580 0.640142 K\n0.189580 0.291999 0.640142 K\n0.291999 0.102420 0.140141 K\n0.897580 0.189579 0.140141 K\n0.810420 0.708000 0.140141 K\n0.102420 0.810420 0.640142 K\n0.333333 0.666667 0.751911 Sb\n0.666667 0.333333 0.251911 Sb\n0.719021 0.167187 0.645996 Sb\n0.167187 0.448166 0.145994 Sb\n0.448166 0.280979 0.645996 Sb\n0.612938 0.596971 0.633828 Sb\n0.984033 0.387062 0.633828 Sb\n0.387062 0.403029 0.133828 Sb\n0.403029 0.015966 0.633828 Sb\n0.015967 0.612938 0.133828 Sb\n0.596971 0.984033 0.133828 Sb\n0.832813 0.551834 0.645996 Sb\n0.551834 0.719021 0.145994 Sb\n0.280979 0.832813 0.145994 Sb\n0.164243 0.630106 0.571756 S\n0.835757 0.369894 0.071755 S\n0.534137 0.164243 0.071755 S\n0.465863 0.835757 0.571756 S\n0.630106 0.465863 0.071755 S\n0.369894 0.534136 0.571756 S\n0.935239 0.647432 0.890304 O\n0.936953 0.640734 0.388892 O\n0.712195 0.064761 0.890304 O\n0.226893 0.349900 0.126149 O\n0.703781 0.063047 0.388892 O\n0.123006 0.773107 0.126149 O\n0.773107 0.650100 0.626149 O\n0.064761 0.352568 0.390303 O\n0.352568 0.287805 0.890304 O\n0.359266 0.296219 0.388892 O\n0.640734 0.703781 0.888893 O\n0.647432 0.712194 0.390303 O\n0.650100 0.876994 0.126149 O\n0.349900 0.123006 0.626149 O\n0.063047 0.359266 0.888893 O\n0.876994 0.226893 0.626149 O\n0.287805 0.935239 0.390303 O\n0.296219 0.936952 0.888893 O\n",
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{
"id": "jvasp-60702",
"created_at": "2022-09-04T14:35:41.197802Z",
"updated_at": "2022-09-04T14:35:41.197837Z",
"structure_string": "Pd4 Se32 Cl8\n1.0\n9.067076 -0.000000 0.000000\n-0.000000 9.601395 0.000000\n0.000000 0.000000 13.805400\nPd Se Cl\n4 32 8\ndirect\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.089030 0.383571 0.373535 Se\n0.410971 0.883572 0.626465 Se\n0.589030 0.616429 0.126465 Se\n0.703967 0.483089 0.383363 Se\n0.588017 0.311659 0.271587 Se\n0.410971 0.383571 0.873535 Se\n0.089030 0.883572 0.126465 Se\n0.911983 0.311659 0.771587 Se\n0.377090 0.156381 0.472471 Se\n0.122910 0.656381 0.527529 Se\n0.796033 0.483089 0.883363 Se\n0.622911 0.843619 0.527529 Se\n0.588017 0.811659 0.228413 Se\n0.088017 0.688342 0.228413 Se\n0.796033 0.983089 0.616637 Se\n0.411983 0.688342 0.728413 Se\n0.411983 0.188342 0.771587 Se\n0.296033 0.016911 0.883363 Se\n0.122910 0.156381 0.972471 Se\n0.910971 0.616429 0.626465 Se\n0.203967 0.516912 0.116637 Se\n0.877090 0.343619 0.472471 Se\n0.877090 0.843619 0.027529 Se\n0.377090 0.656381 0.027529 Se\n0.589030 0.116429 0.373535 Se\n0.088017 0.188342 0.271587 Se\n0.203967 0.016911 0.383363 Se\n0.910971 0.116429 0.873535 Se\n0.296033 0.516912 0.616637 Se\n0.911983 0.811659 0.728413 Se\n0.622911 0.343619 0.972471 Se\n0.703967 0.983089 0.116637 Se\n0.397034 0.658911 0.391120 Cl\n0.897034 0.341089 0.108880 Cl\n0.897034 0.841090 0.391120 Cl\n0.102966 0.158911 0.608880 Cl\n0.397034 0.158911 0.108880 Cl\n0.602967 0.341089 0.608880 Cl\n0.102966 0.658911 0.891120 Cl\n0.602967 0.841090 0.891120 Cl\n",
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{
"id": "jvasp-97695",
"created_at": "2022-09-04T14:35:41.336159Z",
"updated_at": "2022-09-04T14:35:41.336189Z",
"structure_string": "Na16 Ga8 S20\n1.0\n6.119590 0.000000 0.000000\n0.000000 7.973350 -0.171673\n0.000000 0.130092 19.845091\nNa Ga S\n16 8 20\ndirect\n0.743278 0.923083 0.956460 Na\n0.996037 0.114220 0.199732 Na\n0.496037 0.885780 0.300268 Na\n0.003963 0.885780 0.800268 Na\n0.503963 0.114220 0.699732 Na\n0.026223 0.656567 0.215701 Na\n0.973777 0.343432 0.784299 Na\n0.473777 0.656567 0.715701 Na\n0.526223 0.343432 0.284299 Na\n0.540068 0.404060 0.102953 Na\n0.959932 0.404060 0.602953 Na\n0.459932 0.595939 0.897047 Na\n0.756722 0.923083 0.456460 Na\n0.256722 0.076917 0.043541 Na\n0.243278 0.076917 0.543541 Na\n0.040068 0.595940 0.397047 Na\n0.913073 0.344879 0.963735 Ga\n0.933470 0.835057 0.635094 Ga\n0.566530 0.835057 0.135094 Ga\n0.066530 0.164943 0.364906 Ga\n0.413073 0.655121 0.536265 Ga\n0.086927 0.655121 0.036265 Ga\n0.586927 0.344879 0.463735 Ga\n0.433470 0.164943 0.864906 Ga\n0.488570 0.370401 0.791576 S\n0.522745 0.611834 0.424048 S\n0.977255 0.611833 0.924048 S\n0.477255 0.388166 0.575952 S\n0.011430 0.370401 0.291576 S\n0.511430 0.629599 0.208425 S\n0.975695 0.905756 0.326255 S\n0.475695 0.094243 0.173745 S\n0.022745 0.388166 0.075952 S\n0.024305 0.094243 0.673745 S\n0.940609 0.258846 0.470975 S\n0.440609 0.741154 0.029025 S\n0.059391 0.741154 0.529025 S\n0.559391 0.258846 0.970975 S\n0.931325 0.869093 0.097507 S\n0.431325 0.130907 0.402493 S\n0.068676 0.130907 0.902493 S\n0.568676 0.869093 0.597507 S\n0.524305 0.905756 0.826255 S\n0.988570 0.629599 0.708425 S\n",
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{
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"created_at": "2022-09-04T14:35:43.523210Z",
"updated_at": "2022-09-04T14:35:43.523242Z",
"structure_string": "Li4 H16 S4 N4 O16\n1.0\n5.344794 0.000000 0.000000\n0.000000 8.566465 0.000000\n0.000000 0.000000 9.042341\nLi H S N O\n4 16 4 4 16\ndirect\n0.256059 0.808554 0.416062 Li\n0.256059 0.308553 0.083938 Li\n0.756058 0.191447 0.583938 Li\n0.756058 0.691447 0.916062 Li\n0.435809 0.046383 0.776488 H\n0.435809 0.546383 0.723512 H\n0.702009 0.506667 0.163327 H\n0.141846 0.593164 0.678115 H\n0.702009 0.006667 0.336673 H\n0.641846 0.406836 0.321885 H\n0.202009 0.993334 0.663327 H\n0.202009 0.493334 0.836672 H\n0.229050 0.404089 0.669227 H\n0.141846 0.093164 0.821885 H\n0.229050 0.904089 0.830773 H\n0.729049 0.095911 0.169227 H\n0.935809 0.453617 0.276488 H\n0.935809 0.953618 0.223512 H\n0.729049 0.595911 0.330773 H\n0.641846 0.906837 0.178115 H\n0.251083 0.203754 0.420577 S\n0.751082 0.796247 0.579422 S\n0.751082 0.296247 0.920577 S\n0.251083 0.703754 0.079422 S\n0.253047 0.507656 0.727687 N\n0.753046 0.492344 0.272313 N\n0.253047 0.007656 0.772313 N\n0.753046 -0.007656 0.227687 N\n0.647708 0.739965 0.722055 O\n0.147708 0.260035 0.277945 O\n0.011505 0.235316 0.940739 O\n0.091195 0.763182 0.955731 O\n0.754887 0.468681 0.923559 O\n0.754887 0.968681 0.576441 O\n0.147708 0.760036 0.222055 O\n0.011505 0.735317 0.559261 O\n0.254888 0.531320 0.076441 O\n0.091195 0.263182 0.544269 O\n0.591194 0.736819 0.455731 O\n0.511504 0.764684 0.059261 O\n0.254888 0.031320 0.423559 O\n0.647708 0.239965 0.777945 O\n0.591194 0.236819 0.044269 O\n0.511504 0.264684 0.440739 O\n",
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{
"id": "jvasp-98340",
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