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{
"id": "jvasp-18444",
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"structure_string": "Te4 Au2 Cl2\n1.0\n4.091898 0.000000 0.000000\n-2.045949 6.111434 -0.000000\n0.000000 0.000000 8.786088\nTe Au Cl\n4 2 2\ndirect\n0.610257 0.220516 0.951938 Te\n0.389742 0.779484 0.048062 Te\n0.389742 0.779484 0.451938 Te\n0.610257 0.220516 0.548062 Te\n0.910105 0.820209 0.250000 Au\n0.089895 0.179790 0.750000 Au\n0.165153 0.330305 0.250000 Cl\n0.834847 0.669694 0.750000 Cl\n",
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{
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"structure_string": "Te4 Au2 Cl2\n1.0\n4.091898 0.000000 0.000000\n-2.045949 6.111434 -0.000000\n0.000000 -0.000000 8.786088\nTe Au Cl\n4 2 2\ndirect\n0.610257 0.220516 0.951938 Te\n0.389742 0.779484 0.048062 Te\n0.389742 0.779484 0.451938 Te\n0.610257 0.220516 0.548062 Te\n0.910105 0.820209 0.250000 Au\n0.089895 0.179790 0.750000 Au\n0.165153 0.330305 0.250000 Cl\n0.834847 0.669694 0.750000 Cl\n",
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{
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"updated_at": "2022-09-04T14:36:02.204487Z",
"structure_string": "Te4 Au4 I4\n1.0\n0.000000 7.411260 -0.195766\n7.735952 0.000000 0.000000\n0.000000 -2.140331 -6.923136\nTe Au I\n4 4 4\ndirect\n-0.014410 0.862192 0.681301 Te\n0.514411 0.362192 0.318699 Te\n0.014411 0.137807 0.318699 Te\n0.485590 0.637807 0.681302 Te\n0.230297 0.863829 0.468441 Au\n0.269704 0.363829 0.531560 Au\n0.769704 0.136171 0.531560 Au\n0.730297 0.636171 0.468441 Au\n0.389403 0.910760 0.174367 I\n0.110598 0.410760 0.825634 I\n0.610598 0.089240 0.825634 I\n0.889403 0.589240 0.174367 I\n",
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{
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"created_at": "2022-09-04T14:36:40.735748Z",
"updated_at": "2022-09-04T14:36:40.735782Z",
"structure_string": "Te4 Au2 I2\n1.0\n4.111304 0.000000 0.000000\n0.000000 4.802419 0.000000\n0.000000 -0.000000 12.855095\nTe Au I\n4 2 2\ndirect\n0.500000 0.195733 0.582385 Te\n0.500000 0.804267 0.417615 Te\n0.500000 0.195733 0.917615 Te\n0.500000 0.804267 0.082385 Te\n0.000000 0.500000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.000000 0.266560 0.250000 I\n0.000000 0.733441 0.750000 I\n",
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{
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"created_at": "2022-09-04T14:35:56.693603Z",
"updated_at": "2022-09-04T14:35:56.693622Z",
"structure_string": "Te1 Br6 N2\n1.0\n-5.133272 -5.133272 0.000000\n-5.133272 0.000000 -5.133272\n-0.000000 -5.133272 -5.133272\nTe Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Te\n0.743461 0.256539 0.256539 Br\n0.743461 0.256539 0.743461 Br\n0.743461 0.743461 0.256539 Br\n0.256539 0.743461 0.743461 Br\n0.256539 0.743461 0.256539 Br\n0.256539 0.256539 0.743461 Br\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
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{
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"structure_string": "Te12 Br4 O22\n1.0\n6.836997 0.035494 0.000000\n-3.344014 5.963503 -0.000000\n0.000000 0.000000 15.643675\nTe Br O\n12 4 22\ndirect\n0.206475 0.523491 0.086214 Te\n0.081220 0.081220 0.860500 Te\n0.081220 0.081220 0.639500 Te\n0.918781 0.918779 0.139500 Te\n0.523491 0.206474 0.086214 Te\n0.918781 0.918779 0.360500 Te\n0.206475 0.523491 0.413786 Te\n0.793526 0.476508 0.913786 Te\n0.476509 0.793525 0.913786 Te\n0.523491 0.206474 0.413786 Te\n0.476509 0.793525 0.586214 Te\n0.793526 0.476508 0.586214 Te\n0.853740 0.507749 0.250000 Br\n0.146261 0.492250 0.750000 Br\n0.507750 0.853739 0.250000 Br\n0.492251 0.146260 0.750000 Br\n0.582940 0.582939 0.885161 O\n0.183621 0.485114 0.536899 O\n0.816379 0.514885 0.036899 O\n0.938764 0.938763 0.750000 O\n0.417061 0.417060 0.114838 O\n0.061236 0.061236 0.250000 O\n0.194646 0.951011 0.093612 O\n0.805354 0.048988 0.593612 O\n0.951012 0.194645 0.406388 O\n0.048988 0.805354 0.906388 O\n0.805354 0.048988 0.906388 O\n0.194646 0.951011 0.406388 O\n0.048988 0.805354 0.593612 O\n0.951012 0.194645 0.093612 O\n0.514886 0.816379 0.036899 O\n0.485114 0.183620 0.536899 O\n0.816379 0.514885 0.463101 O\n0.183621 0.485114 0.963100 O\n0.485114 0.183620 0.963100 O\n0.514886 0.816379 0.463101 O\n0.582940 0.582939 0.614838 O\n0.417061 0.417060 0.385161 O\n",
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{
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"created_at": "2022-09-04T14:35:43.070632Z",
"updated_at": "2022-09-04T14:35:43.070665Z",
"structure_string": "Te12 Cl4 O22\n1.0\n6.788579 0.033520 0.000000\n-3.323495 5.920831 0.000000\n0.000000 0.000000 15.332531\nTe Cl O\n12 4 22\ndirect\n0.587928 0.087760 0.638755 Te\n0.296279 0.476770 0.911583 Te\n0.703720 0.523230 0.088417 Te\n0.296279 0.476770 0.588417 Te\n0.976863 0.796142 0.911579 Te\n0.703720 0.523230 0.411583 Te\n0.023136 0.203857 0.088421 Te\n0.976863 0.796142 0.588421 Te\n0.587928 0.087760 0.861245 Te\n0.412071 0.912240 0.361245 Te\n0.023136 0.203857 0.411579 Te\n0.412071 0.912240 0.138755 Te\n0.357737 0.521878 0.250000 Cl\n0.642263 0.478122 0.750000 Cl\n0.021683 0.857900 0.250000 Cl\n0.978316 0.142100 0.750000 Cl\n0.447006 0.192600 0.093536 O\n0.552993 0.807399 0.906464 O\n0.447006 0.192600 0.406464 O\n0.083613 0.583510 0.882956 O\n0.557843 0.057879 0.250000 O\n0.916386 0.416490 0.382956 O\n0.916386 0.416490 0.117044 O\n0.083613 0.583510 0.617044 O\n0.985865 0.182370 0.962601 O\n0.014134 0.817630 0.462601 O\n0.014134 0.817630 0.037399 O\n0.985865 0.182370 0.537399 O\n0.682319 0.485776 0.962601 O\n0.317680 0.514224 0.462601 O\n0.317680 0.514224 0.037399 O\n0.682319 0.485776 0.537399 O\n0.307577 0.052749 0.906563 O\n0.692423 0.947251 0.406563 O\n0.692423 0.947251 0.093437 O\n0.307577 0.052749 0.593437 O\n0.442157 0.942121 0.750000 O\n0.552993 0.807399 0.593536 O\n",
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{
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"structure_string": "Te1 H6 O6\n1.0\n3.806852 4.437569 0.000000\n0.000000 4.437569 3.689214\n3.806852 0.000000 3.689214\nTe H O\n1 6 6\ndirect\n0.021162 0.978838 0.978837 Te\n0.144042 0.372613 0.855958 H\n0.225030 0.774970 0.434083 H\n0.544707 0.455294 0.228855 H\n0.771145 0.228856 0.455293 H\n0.627387 0.855959 0.372612 H\n0.565917 0.434084 0.774969 H\n0.272609 0.727391 0.727390 O\n0.228867 0.207937 0.771133 O\n0.269592 0.730408 0.244693 O\n0.740334 0.259667 0.259666 O\n0.792063 0.771134 0.207936 O\n0.755307 0.244694 0.730407 O\n",
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{
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"structure_string": "Te4 H20 O24\n1.0\n4.540672 0.000000 -4.284918\n0.000000 8.970155 0.000000\n0.269635 0.000000 11.120395\nTe H O\n4 20 24\ndirect\n0.499999 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 -0.000000 Te\n-0.000001 0.000000 0.500000 Te\n0.425002 0.167874 0.704295 H\n0.074997 0.667874 0.795705 H\n0.574997 0.832125 0.295705 H\n0.939874 0.053588 0.258215 H\n0.439874 0.446411 0.758215 H\n0.060124 0.946411 0.741785 H\n0.560125 0.553588 0.241785 H\n0.463468 0.118700 0.107510 H\n0.963467 0.381299 0.607510 H\n0.925002 0.332125 0.204295 H\n0.036532 0.618700 0.392490 H\n0.354331 0.088881 0.296350 H\n0.854330 0.411118 0.796350 H\n0.645667 0.911118 0.703650 H\n0.145668 0.588881 0.203650 H\n0.227112 0.278674 0.467521 H\n0.727111 0.221326 0.967521 H\n0.772886 0.721326 0.532479 H\n0.272887 0.778674 0.032479 H\n0.536531 0.881299 0.892490 H\n0.304084 0.901439 0.522545 O\n0.195914 0.401440 0.977455 O\n0.695914 0.098560 0.477455 O\n0.186687 0.930051 0.717314 O\n0.756769 0.822593 0.414127 O\n0.813312 0.069948 0.282686 O\n0.313311 0.430051 0.782686 O\n0.804084 0.598560 0.022544 O\n0.256768 0.677406 0.914127 O\n0.686687 0.569948 0.217313 O\n0.760442 0.372128 0.500875 O\n0.639860 0.424524 0.705633 O\n0.239556 0.627871 0.499125 O\n0.739556 0.872128 0.999124 O\n0.139861 0.075476 0.205633 O\n0.860138 0.924524 0.794367 O\n0.360139 0.575476 0.294367 O\n0.709988 0.154541 0.887441 O\n0.209989 0.345458 0.387441 O\n0.290010 0.845458 0.112559 O\n0.790010 0.654541 0.612559 O\n0.243230 0.177406 0.585873 O\n0.260443 0.127871 0.000875 O\n0.743230 0.322593 0.085872 O\n",
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{
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"created_at": "2022-09-04T14:36:07.818518Z",
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"structure_string": "Te8 H8 O24\n1.0\n11.926718 0.000000 -0.185151\n0.000000 8.171889 0.000000\n-0.074585 0.000000 4.791380\nTe H O\n8 8 24\ndirect\n0.615811 0.443900 0.982211 Te\n0.389938 0.525899 0.485945 Te\n0.889938 0.974101 0.485945 Te\n0.115811 0.056100 0.982211 Te\n0.921766 0.360445 0.884619 Te\n0.073916 0.667565 0.334337 Te\n0.573916 0.832435 0.334337 Te\n0.421766 0.139555 0.884619 Te\n0.210721 0.140594 0.442607 H\n0.780630 0.891107 0.889058 H\n0.710722 0.359406 0.442607 H\n0.280630 0.608893 0.889058 H\n0.860852 0.542823 0.507365 H\n0.736054 0.114844 0.209176 H\n0.236054 0.385157 0.209176 H\n0.360852 0.957177 0.507365 H\n0.482222 0.396118 0.221435 O\n0.293902 0.662715 0.705962 O\n0.707435 0.313347 0.245096 O\n0.065967 0.256128 0.789042 O\n0.926519 0.777751 0.279778 O\n0.426519 0.722249 0.279778 O\n0.565967 0.243872 0.789042 O\n0.982222 0.103883 0.221435 O\n0.022899 0.918900 0.723359 O\n0.522899 0.581100 0.723359 O\n0.845528 0.166914 0.678851 O\n0.237747 0.042902 0.744236 O\n0.657407 0.644797 0.182487 O\n0.345528 0.333086 0.678851 O\n0.429184 0.026658 0.517642 O\n0.540747 0.939588 0.994538 O\n0.040747 0.560412 0.994538 O\n0.929184 0.473342 0.517642 O\n0.793902 0.837285 0.705962 O\n0.761281 0.996236 0.216429 O\n0.261281 0.503764 0.216429 O\n0.737747 0.457098 0.744237 O\n0.157407 0.855203 0.182487 O\n0.207435 0.186654 0.245096 O\n",
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{
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"updated_at": "2022-09-04T14:36:46.461231Z",
"structure_string": "Te1 H6 O6\n1.0\n4.971981 -0.327414 0.936109\n-0.338707 4.975711 0.343912\n-1.417997 -2.036956 4.674368\nTe H O\n1 6 6\ndirect\n0.990178 0.990187 0.994252 Te\n0.403441 0.166511 -0.171882 H\n0.817344 0.756721 0.518531 H\n0.764008 0.428216 0.073462 H\n0.576918 0.813806 0.160359 H\n0.162955 0.223603 0.469981 H\n0.216357 0.552168 0.914978 H\n0.207826 0.175231 0.780655 O\n0.807751 0.697892 0.682656 O\n0.716527 0.225168 -0.040520 O\n0.772536 0.805135 0.207858 O\n0.172596 0.282447 0.305870 O\n0.263840 0.755202 0.028991 O\n",
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{
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"created_at": "2022-09-04T14:36:01.193827Z",
"updated_at": "2022-09-04T14:36:01.193855Z",
"structure_string": "Te8 H8 O24\n1.0\n12.006867 0.000000 -0.000009\n0.000000 8.116945 0.000000\n-0.000028 0.000000 4.789431\nTe H O\n8 8 24\ndirect\n0.607317 0.439722 0.979502 Te\n0.392838 0.560259 0.479501 Te\n0.892838 0.939740 0.479501 Te\n0.107317 0.060277 0.979502 Te\n0.890873 0.333140 0.855085 Te\n0.109283 0.666877 0.355087 Te\n0.609283 0.833122 0.355087 Te\n0.390872 0.166860 0.855085 Te\n0.197887 0.162229 0.417718 H\n0.802284 0.837749 0.917719 H\n0.697887 0.337771 0.417718 H\n0.302284 0.662250 0.917719 H\n0.625440 0.044740 0.992269 H\n0.125440 0.455259 0.992269 H\n0.874708 0.544752 0.492256 H\n0.374708 0.955247 0.492256 H\n0.473184 0.409501 0.224618 O\n0.308121 0.705803 0.721197 O\n0.692048 0.294202 0.221208 O\n0.047685 0.247179 0.780670 O\n0.952474 0.752845 0.280655 O\n0.452474 0.747154 0.280655 O\n0.547685 0.252821 0.780670 O\n0.973184 0.090499 0.224618 O\n0.026972 0.909523 0.724613 O\n0.526972 0.590476 0.724613 O\n0.831198 0.133887 0.676882 O\n0.230690 0.064302 0.726571 O\n0.668962 0.633879 0.176865 O\n0.331197 0.366113 0.676882 O\n0.428388 0.046765 0.514554 O\n0.571763 0.953219 0.014561 O\n0.071762 0.546780 0.014561 O\n0.928388 0.453234 0.514554 O\n0.808121 0.794197 0.721197 O\n0.769461 0.935700 0.226583 O\n0.269461 0.564299 0.226583 O\n0.730690 0.435698 0.726571 O\n0.168961 0.866120 0.176865 O\n0.192048 0.205798 0.221208 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 5.026187188518651,
"density_atomic": 0.08569466142521458,
"volume": 466.77353448566754,
"volume_molar": 7.027439819288511,
"formula_full": "Te8 H8 O24",
"formula_reduced": "TeHO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.083199653333333,
"spacegroup": 33
}
]
}