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{
"id": "jvasp-55180",
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"structure_string": "Cu4 Te4 Cl4 O10\n1.0\n7.602315 -0.000000 -0.000000\n0.000000 7.602315 0.000000\n-0.000000 0.000000 6.382054\nCu Te Cl O\n4 4 4 10\ndirect\n0.452007 0.735388 0.844158 Cu\n0.547994 0.264612 0.844158 Cu\n0.735388 0.547994 0.155842 Cu\n0.264612 0.452007 0.155842 Cu\n0.654008 0.169905 0.359221 Te\n0.169905 0.345993 0.640778 Te\n0.830096 0.654008 0.640778 Te\n0.345993 0.830096 0.359221 Te\n0.093252 0.213352 0.195662 Cl\n0.906749 0.786649 0.195662 Cl\n0.786649 0.093252 0.804338 Cl\n0.213352 0.906749 0.804338 Cl\n0.668051 0.591400 0.862412 O\n0.500000 0.000000 0.214240 O\n0.331949 0.408601 0.862412 O\n0.529853 0.774376 0.554668 O\n0.774376 0.470147 0.445331 O\n0.470147 0.225625 0.554668 O\n0.408601 0.668051 0.137588 O\n-0.000000 0.500000 0.785759 O\n0.225625 0.529853 0.445331 O\n0.591400 0.331949 0.137588 O\n",
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{
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"structure_string": "Cu3 Te2 Br2 O6\n1.0\n5.522255 0.044775 1.377112\n1.890726 5.188687 1.377112\n-0.009539 -0.006735 8.152547\nCu Te Br O\n3 2 2 6\ndirect\n0.089788 0.089789 0.634678 Cu\n0.500001 0.500000 0.500000 Cu\n0.910213 0.910212 0.365322 Cu\n0.333376 0.333376 0.233631 Te\n0.666625 0.666625 0.766369 Te\n0.205520 0.205521 0.866680 Br\n0.794481 0.794480 0.133319 Br\n0.861571 0.861570 0.628894 O\n0.222264 0.611841 0.367706 O\n0.777737 0.388159 0.632293 O\n0.611841 0.222264 0.367706 O\n0.388160 0.777737 0.632293 O\n0.138430 0.138431 0.371106 O\n",
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{
"id": "jvasp-51908",
"created_at": "2022-09-04T14:37:16.150057Z",
"updated_at": "2022-09-04T14:37:16.150076Z",
"structure_string": "Cu3 Sn4 Pb1 O12\n1.0\n6.753336 -0.002230 0.001847\n-2.249049 6.367857 -0.002984\n-2.253622 -3.180728 5.514561\nCu Sn Pb O\n3 4 1 12\ndirect\n0.000014 0.500018 0.499986 Cu\n0.499974 0.499957 0.000013 Cu\n0.499984 0.000006 0.499984 Cu\n0.999987 0.500016 -0.000006 Sn\n-0.000013 0.999990 0.499978 Sn\n0.500033 0.999987 0.999993 Sn\n0.500039 0.500045 0.500050 Sn\n0.000155 0.000119 0.000052 Pb\n0.312174 0.173185 0.485353 O\n0.173190 0.485369 0.312172 O\n0.826842 0.514638 0.687804 O\n0.687786 0.173189 0.860973 O\n0.514576 0.687750 0.826815 O\n0.312173 0.826839 0.138994 O\n0.138980 0.312135 0.826846 O\n0.485326 0.312145 0.173192 O\n0.860963 0.687758 0.173207 O\n0.687790 0.826824 0.514602 O\n0.826836 0.139028 0.312194 O\n0.173207 0.861008 0.687808 O\n",
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{
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"structure_string": "Cu3 Sn1 P4 O16\n1.0\n6.015109 -0.000000 0.000000\n0.000000 4.936217 0.219020\n-0.000000 0.016040 9.909419\nCu Sn P O\n3 1 4 16\ndirect\n0.500000 0.870901 0.306239 Cu\n0.500000 0.653664 0.809785 Cu\n-0.000000 0.369302 0.199335 Cu\n-0.000000 0.062487 0.707093 Sn\n-0.000000 0.888385 0.393497 P\n-0.000000 0.590154 0.903724 P\n0.500000 0.422029 0.109179 P\n0.500000 0.104321 0.592955 P\n0.706510 0.250908 0.653697 O\n-0.000000 0.199567 0.373507 O\n-0.000000 0.289283 0.874283 O\n0.299396 0.264262 0.172057 O\n0.700604 0.264262 0.172057 O\n0.500000 0.399131 0.953362 O\n-0.000000 0.629106 0.054494 O\n0.500000 0.799963 0.633438 O\n0.192754 0.757063 0.828609 O\n0.500000 0.727346 0.134303 O\n0.293490 0.250908 0.653697 O\n0.798548 0.749274 0.329027 O\n0.201452 0.749274 0.329027 O\n-0.000000 0.820358 0.549561 O\n0.807246 0.757063 0.828609 O\n0.500000 0.130995 0.438464 O\n",
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{
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"structure_string": "Cu2 Sn1 Hg1 Te4\n1.0\n6.314310 -0.000000 0.000000\n-0.000000 6.314310 0.000000\n-3.157156 -3.157156 6.226754\nCu Sn Hg Te\n2 1 1 4\ndirect\n0.749999 0.249999 0.500000 Cu\n0.249999 0.749999 0.500000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.000000 0.000000 0.000000 Hg\n0.891083 0.891083 0.286079 Te\n0.394997 0.394997 0.286079 Te\n0.108916 0.605002 0.713920 Te\n0.605002 0.108916 0.713920 Te\n",
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{
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"created_at": "2022-09-04T14:38:14.758273Z",
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"structure_string": "Cu2 Sn1 Hg1 Se4\n1.0\n5.390379 0.000000 -2.450882\n-1.114360 5.273934 -2.450882\n-0.002946 -0.003632 7.146662\nCu Sn Hg Se\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Hg\n0.399225 0.399225 0.285162 Se\n0.885937 0.885936 0.285162 Se\n0.114063 0.600775 0.714838 Se\n0.600774 0.114064 0.714838 Se\n",
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},
{
"id": "jvasp-34688",
"created_at": "2022-09-04T14:38:12.277492Z",
"updated_at": "2022-09-04T14:38:12.277509Z",
"structure_string": "Cu4 Si2 Ni1 S7\n1.0\n5.303298 -0.000297 0.000172\n-2.651370 5.782082 0.002961\n-0.000266 -1.238306 8.098037\nCu Si Ni S\n4 2 1 7\ndirect\n0.120401 0.279968 0.432879 Cu\n0.840346 0.720017 0.567141 Cu\n0.705549 0.420153 0.139301 Cu\n0.285314 0.579839 0.860690 Cu\n0.582659 0.148893 0.717771 Si\n0.433791 0.851116 0.282230 Si\n0.000542 0.999989 -0.000009 Ni\n0.941819 0.428679 0.648832 S\n0.388018 0.275636 0.914110 S\n0.678367 0.874792 0.787563 S\n0.269014 -0.000012 0.500003 S\n0.803620 0.125215 0.212446 S\n0.513154 0.571317 0.351147 S\n0.112401 0.724388 0.085897 S\n",
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{
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"structure_string": "Cu2 Si1 Ni1 S4\n1.0\n-4.771866 0.000000 0.138940\n0.174342 0.000000 -4.772338\n0.000000 -6.214343 0.000000\nCu Si Ni S\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Si\n0.500001 0.500000 0.000000 Ni\n0.253465 0.253457 0.756601 S\n0.253465 0.253457 0.243398 S\n0.746536 0.746543 0.243398 S\n0.746536 0.746543 0.756601 S\n",
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},
{
"id": "jvasp-29434",
"created_at": "2022-09-04T14:37:53.702783Z",
"updated_at": "2022-09-04T14:37:53.702809Z",
"structure_string": "Cu3 Se2 Cl2 O6\n1.0\n5.319048 0.075549 1.535571\n1.616304 5.068091 1.535571\n-0.021577 -0.016002 7.616257\nCu Se Cl O\n3 2 2 6\ndirect\n0.593942 0.593942 0.156312 Cu\n0.000000 0.000000 0.000000 Cu\n0.406057 0.406058 0.843689 Cu\n0.166018 0.166019 0.265122 Se\n0.833981 0.833982 0.734879 Se\n0.294526 0.294527 0.623945 Cl\n0.705473 0.705473 0.376055 Cl\n0.725948 0.107304 0.852557 O\n0.274051 0.892696 0.147444 O\n0.354871 0.354871 0.131963 O\n0.645128 0.645129 0.868037 O\n0.892696 0.274052 0.147443 O\n0.107303 0.725948 0.852557 O\n",
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"formula_full": "Cu3 Se2 Cl2 O6",
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{
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"created_at": "2022-09-04T14:35:41.802758Z",
"updated_at": "2022-09-04T14:35:41.802777Z",
"structure_string": "Cu10 Se4 Cl4 O16\n1.0\n5.639756 0.016942 0.000000\n-0.594170 6.061659 0.000000\n0.000000 0.000000 13.675551\nCu Se Cl O\n10 4 4 16\ndirect\n0.990204 0.256161 0.502171 Cu\n0.546153 0.431024 0.188343 Cu\n0.953848 0.568975 0.688343 Cu\n-0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.490204 0.256161 0.997829 Cu\n0.009796 0.743839 0.497829 Cu\n0.509797 0.743839 0.002171 Cu\n0.453848 0.568975 0.811657 Cu\n0.046152 0.431025 0.311657 Cu\n0.403495 0.059081 0.362470 Se\n0.903495 0.059081 0.137530 Se\n0.596506 0.940919 0.637530 Se\n0.096505 0.940919 0.862470 Se\n0.236592 0.321642 0.676288 Cl\n0.736592 0.321642 0.823712 Cl\n0.763409 0.678357 0.323712 Cl\n0.263409 0.678358 0.176288 Cl\n0.809112 0.245820 0.225179 O\n0.923582 0.772161 0.941557 O\n0.576419 0.227839 0.441557 O\n0.631922 0.021358 0.072585 O\n0.868079 0.978641 0.572585 O\n0.368079 0.978642 0.927415 O\n0.131921 0.021358 0.427415 O\n0.680109 0.505916 0.059234 O\n0.819892 0.494084 0.559234 O\n0.319892 0.494084 0.940766 O\n0.180108 0.505916 0.440766 O\n0.190889 0.754180 0.774821 O\n0.423582 0.772161 0.558443 O\n0.076418 0.227839 0.058443 O\n0.690889 0.754179 0.725179 O\n0.309112 0.245821 0.274821 O\n",
"nsites": 34,
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],
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"formula_full": "Cu10 Se4 Cl4 O16",
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{
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"updated_at": "2022-09-04T14:36:16.613677Z",
"structure_string": "Cu1 Sb2 Xe4 F20\n1.0\n7.404061 -0.000000 3.908302\n3.702031 7.714795 1.954151\n0.100649 -0.000000 8.776770\nCu Sb Xe F\n1 2 4 20\ndirect\n0.500000 0.000000 -0.000000 Cu\n0.750000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.906434 0.880309 0.573349 Xe\n0.213257 0.426651 0.880308 Xe\n0.360092 0.119692 0.426651 Xe\n0.520216 0.573350 0.119692 Xe\n0.883003 0.469069 0.253096 F\n0.304989 0.148138 0.200331 F\n0.151293 0.897544 0.367622 F\n0.161024 0.894884 0.774700 F\n0.494680 0.200331 0.851862 F\n0.768167 0.000000 -0.000000 F\n0.546873 0.799670 0.148138 F\n0.519337 0.500000 0.500000 F\n0.944093 0.225300 0.894883 F\n0.416459 0.102457 0.632378 F\n0.481085 0.367622 0.102457 F\n0.830607 0.105117 0.225300 F\n0.863901 0.253097 0.530931 F\n0.064276 0.774700 0.105116 F\n0.647929 0.746904 0.469068 F\n0.951163 0.632379 0.897543 F\n0.605167 0.530932 0.746903 F\n0.653458 0.851862 0.799669 F\n0.980662 0.500000 0.500000 F\n0.231833 0.000000 -0.000000 F\n",
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],
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{
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"created_at": "2022-09-04T14:36:17.890047Z",
"updated_at": "2022-09-04T14:36:17.890076Z",
"structure_string": "Cu4 Sb4 Pb4 S12\n1.0\n7.876434 0.000022 0.000043\n0.000032 8.215228 0.000077\n-0.000016 -0.000070 8.761485\nCu Sb Pb S\n4 4 4 12\ndirect\n0.242832 0.277932 0.428813 Cu\n0.742835 0.722069 0.928809 Cu\n0.757166 0.277930 0.428803 Cu\n0.257173 0.722069 0.928813 Cu\n0.499994 0.073093 0.054332 Sb\n-0.000000 0.926906 0.554335 Sb\n0.500004 0.490272 0.664169 Sb\n0.000000 0.509727 0.164169 Sb\n0.499998 0.559320 0.184661 Pb\n0.000000 0.440680 0.684662 Pb\n0.499999 0.926649 0.502453 Pb\n0.999992 0.073353 0.002452 Pb\n0.499998 0.232487 0.298277 S\n0.000003 0.767513 0.798281 S\n0.000003 0.238187 0.288172 S\n0.265185 0.564852 0.484476 S\n0.500002 0.761812 0.788173 S\n0.234815 0.435147 0.984470 S\n0.763232 0.108139 0.644183 S\n0.734818 0.564852 0.484470 S\n0.236762 0.108138 0.644188 S\n0.765182 0.435146 0.984475 S\n0.263230 0.891864 0.144186 S\n0.736759 0.891861 0.144185 S\n",
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],
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]
}