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{
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{
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{
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"formula_full": "Cu2 Sn1 Hg1 Se4",
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{
"id": "jvasp-90663",
"created_at": "2022-09-04T14:36:13.772981Z",
"updated_at": "2022-09-04T14:36:13.773002Z",
"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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"updated_at": "2022-09-04T14:38:51.881117Z",
"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": "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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"created_at": "2022-09-04T14:37:51.679003Z",
"updated_at": "2022-09-04T14:37:51.679025Z",
"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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{
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"created_at": "2022-09-04T14:35:57.568571Z",
"updated_at": "2022-09-04T14:35:57.568589Z",
"structure_string": "Cu8 Te10 Cl8 O24\n1.0\n6.391629 0.000000 -0.000000\n-0.000000 11.374098 0.000001\n-0.000000 -0.000001 11.374098\nCu Te Cl O\n8 10 8 24\ndirect\n0.351008 0.755959 0.407936 Cu\n0.648992 0.592064 0.255959 Cu\n0.648992 0.907936 0.244041 Cu\n0.351008 0.092064 0.755959 Cu\n0.351008 0.744041 0.092064 Cu\n0.648992 0.244041 0.592064 Cu\n0.648992 0.255959 0.907936 Cu\n0.351008 0.407936 0.744041 Cu\n0.128424 0.519467 0.325189 Te\n0.128424 0.980534 0.174811 Te\n0.871576 0.480534 0.674811 Te\n0.871576 0.019467 0.825189 Te\n0.128424 0.325189 0.980534 Te\n0.623869 0.750000 0.750000 Te\n0.871576 0.674811 0.019467 Te\n0.376131 0.250000 0.250000 Te\n0.871576 0.825189 0.480533 Te\n0.128424 0.174811 0.519467 Te\n0.672230 0.442429 0.386696 Cl\n0.672230 0.057571 0.113304 Cl\n0.672230 0.386696 0.057571 Cl\n0.327770 0.886696 0.557571 Cl\n0.327770 0.613304 0.942429 Cl\n0.327770 0.942429 0.886696 Cl\n0.327770 0.557571 0.613304 Cl\n0.672230 0.113304 0.442429 Cl\n0.355702 0.872208 0.214106 O\n0.060317 0.791781 0.076751 O\n0.355702 0.285894 0.872208 O\n0.644298 0.127792 0.785894 O\n0.765279 0.791161 0.904771 O\n0.765279 0.904771 0.708839 O\n0.234721 0.095229 0.291161 O\n0.060317 0.423249 0.791781 O\n0.060317 0.076751 0.708219 O\n0.234721 0.208839 0.095229 O\n0.765279 0.708839 0.595229 O\n0.234721 0.291161 0.404771 O\n0.355702 0.627792 0.285894 O\n0.939684 0.923249 0.291781 O\n0.939684 0.208219 0.923249 O\n0.939684 0.291781 0.576752 O\n0.234721 0.404771 0.208839 O\n0.355702 0.214107 0.627792 O\n0.644298 0.785894 0.372208 O\n0.765279 0.595229 0.791161 O\n0.939684 0.576752 0.208219 O\n0.644298 0.372208 0.714107 O\n0.644298 0.714107 0.127792 O\n0.060317 0.708219 0.423249 O\n",
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{
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"updated_at": "2022-09-04T14:38:35.641664Z",
"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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"created_at": "2022-09-04T14:38:13.686517Z",
"updated_at": "2022-09-04T14:38:13.686533Z",
"structure_string": "Cu3 Te1 S3 Cl1\n1.0\n5.455532 -0.033757 0.507699\n0.459522 5.436250 0.507699\n-0.036960 -0.033757 5.478981\nCu Te S Cl\n3 1 3 1\ndirect\n0.770174 0.770174 0.195733 Cu\n0.770174 0.195731 0.770175 Cu\n0.195732 0.770174 0.770175 Cu\n0.254971 0.254971 0.254971 Te\n0.470552 0.971687 0.971688 S\n0.971687 0.470551 0.971688 S\n0.971687 0.971687 0.470553 S\n0.567689 0.567689 0.567690 Cl\n",
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"volume": 162.7668795001734,
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},
{
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"created_at": "2022-09-04T14:38:43.631069Z",
"updated_at": "2022-09-04T14:38:43.631102Z",
"structure_string": "Cu4 Te4 Se4 I4\n1.0\n4.795132 0.000000 0.000000\n-0.000000 7.714241 3.677584\n0.000000 0.119312 12.845589\nCu Te Se I\n4 4 4 4\ndirect\n0.878796 0.795497 0.253810 Cu\n0.121203 0.204502 0.746190 Cu\n0.378796 0.204502 0.246190 Cu\n0.621203 0.795497 0.753810 Cu\n0.503756 0.713081 0.144658 Te\n0.496244 0.286918 0.855342 Te\n0.003756 0.286918 0.355342 Te\n0.996243 0.713081 0.644658 Te\n0.726645 0.426432 0.152432 Se\n0.273355 0.573567 0.847568 Se\n0.226645 0.573568 0.347568 Se\n0.773355 0.426432 0.652432 Se\n0.639947 0.904846 0.393862 I\n0.360052 0.095154 0.606138 I\n0.139948 0.095154 0.106138 I\n0.860052 0.904846 0.893862 I\n",
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"density_atomic": 0.033822015243898274,
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"formula_full": "Cu4 Te4 Se4 I4",
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{
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"created_at": "2022-09-04T14:38:17.734283Z",
"updated_at": "2022-09-04T14:38:17.734309Z",
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}
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}