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{
"id": "jvasp-112224",
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"structure_string": "H28 C18 O12\n1.0\n8.631297 0.000000 -1.377282\n0.000000 5.005919 0.000000\n0.002244 0.000000 10.383371\nH C O\n28 18 12\ndirect\n0.152849 0.216807 0.639910 H\n0.821691 0.128556 0.280660 H\n0.178309 0.628556 0.719340 H\n0.963202 0.256848 0.106229 H\n0.036798 0.756848 0.893771 H\n0.071191 0.367061 0.254775 H\n0.928809 0.867061 0.745225 H\n0.591986 0.692012 0.008921 H\n0.408014 0.192012 -0.008921 H\n0.719683 0.435840 0.970861 H\n0.574137 0.949573 0.315889 H\n0.425863 0.449572 0.684112 H\n0.645262 0.193497 0.524849 H\n0.354737 0.693497 0.475151 H\n0.280316 0.935840 0.029139 H\n0.004174 0.070367 0.485063 H\n0.847151 0.716807 0.360090 H\n0.377824 0.135805 0.527781 H\n0.995826 0.570367 0.514937 H\n0.392609 0.726594 0.866229 H\n0.607391 0.226594 0.133771 H\n0.650371 0.027428 0.869328 H\n0.622175 0.635805 0.472219 H\n0.617618 0.768599 0.749491 H\n0.382381 0.268599 0.250509 H\n0.776683 0.225636 0.739109 H\n0.223316 0.725636 0.260891 H\n0.349629 0.527428 0.130672 H\n0.349739 0.994123 0.601720 C\n0.396488 0.483529 0.233287 C\n0.603512 0.983529 0.766713 C\n0.666096 0.413070 0.168241 C\n0.333904 0.913071 0.831759 C\n0.567307 0.562894 0.259394 C\n0.432693 0.062894 0.740606 C\n0.650261 0.494123 0.398280 C\n0.820256 0.506605 0.378723 C\n0.307972 0.069526 0.952400 C\n0.822075 0.341104 0.254732 C\n0.177924 0.841105 0.745268 C\n0.962343 0.396548 0.187734 C\n0.037656 0.896548 0.812266 C\n0.957578 0.674319 0.134472 C\n0.042422 0.174318 0.865528 C\n0.692028 0.569526 0.047600 C\n0.179744 0.006605 0.621277 C\n0.928861 0.414126 0.487761 O\n0.071138 0.914126 0.512239 O\n0.069790 0.828151 0.145204 O\n0.930210 0.328151 0.854796 O\n0.820629 0.763908 0.072329 O\n0.580812 0.843732 0.236389 O\n0.311051 0.634778 0.316172 O\n0.688948 0.134778 0.683828 O\n0.419187 0.343732 0.763611 O\n0.392633 0.727965 0.569671 O\n0.179371 0.263908 0.927671 O\n0.607367 0.227965 0.430329 O\n",
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{
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"structure_string": "H8 I8\n1.0\n-4.276842 5.789572 3.949337\n4.515817 -5.789572 4.891845\n4.276842 5.789572 -3.949337\nH I\n8 8\ndirect\n0.244755 0.013165 0.562588 H\n0.549423 0.486834 0.731590 H\n0.755244 0.986835 0.437412 H\n0.450577 0.513165 0.268410 H\n0.557710 0.001796 0.763307 H\n0.761511 0.498204 0.055914 H\n0.442290 -0.001796 0.236693 H\n0.238488 0.501796 0.944086 H\n0.244809 0.017847 0.766753 I\n0.748906 0.482153 0.726963 I\n0.755190 0.982153 0.233247 I\n0.251093 0.517847 0.273037 I\n0.758071 0.998790 0.764801 I\n0.766010 0.501210 0.259281 I\n0.241928 0.001210 0.235200 I\n0.233989 0.498790 0.740719 I\n",
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{
"id": "jvasp-20898",
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"updated_at": "2022-09-04T14:37:45.235273Z",
"structure_string": "Ta8 Mn2 S16\n1.0\n3.313583 -5.739294 -0.000000\n3.313583 5.739294 0.000000\n0.000000 -0.000000 11.802437\nTa Mn S\n8 2 16\ndirect\n0.505068 0.010136 0.250000 Ta\n0.010136 0.505068 0.750000 Ta\n0.494931 0.505068 0.750000 Ta\n0.505068 0.494931 0.250000 Ta\n0.989863 0.494931 0.250000 Ta\n0.494931 0.989863 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666666 0.613569 S\n0.666666 0.333333 0.113569 S\n0.666666 0.333333 0.386431 S\n0.333333 0.666666 0.886432 S\n0.670063 0.835031 0.383887 S\n0.329937 0.164968 0.883888 S\n0.835031 0.670063 0.883888 S\n0.329937 0.164968 0.616113 S\n0.164968 0.329937 0.116113 S\n0.164968 0.835031 0.383887 S\n0.670063 0.835031 0.116113 S\n0.835031 0.164968 0.883888 S\n0.835031 0.164968 0.616113 S\n0.835031 0.670063 0.616113 S\n0.164968 0.835031 0.116113 S\n0.164968 0.329937 0.383887 S\n",
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{
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"updated_at": "2022-09-04T14:38:31.818033Z",
"structure_string": "Sm12 Ir4\n1.0\n6.442771 0.000000 0.000000\n-0.000000 7.266929 0.000000\n0.000000 0.000000 9.588169\nSm Ir\n12 4\ndirect\n0.138059 0.033131 0.250000 Sm\n0.638059 0.466869 0.750000 Sm\n0.361941 0.533131 0.250000 Sm\n0.861941 0.966869 0.750000 Sm\n0.670226 0.177979 0.062973 Sm\n0.170226 0.322021 0.937027 Sm\n0.829774 0.677980 0.437027 Sm\n0.329774 0.822021 0.562973 Sm\n0.329774 0.822021 0.937027 Sm\n0.829774 0.677980 0.062973 Sm\n0.170226 0.322021 0.562973 Sm\n0.670226 0.177979 0.437027 Sm\n0.941686 0.382118 0.250000 Ir\n0.441686 0.117882 0.750000 Ir\n0.558314 0.882118 0.250000 Ir\n0.058314 0.617882 0.750000 Ir\n",
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{
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"updated_at": "2022-09-04T14:36:10.947297Z",
"structure_string": "Hg9 S3 O18\n1.0\n7.144479 0.000000 0.000000\n-3.572239 6.187299 0.000000\n0.000000 0.000000 10.159414\nHg S O\n9 3 18\ndirect\n0.311755 0.810848 0.980027 Hg\n0.499092 0.688245 0.646694 Hg\n0.701866 0.000125 0.327253 Hg\n-0.000125 0.701741 0.660585 Hg\n0.298259 0.298134 0.993919 Hg\n0.811223 0.312854 0.008403 Hg\n0.687146 0.498368 0.341736 Hg\n0.501632 0.188777 0.675070 Hg\n0.189152 0.500908 0.313360 Hg\n0.224233 0.005992 0.326379 S\n0.994008 0.218241 0.659712 S\n0.781759 0.775767 0.993045 S\n0.096502 0.105964 0.724431 O\n0.009462 0.903498 0.391097 O\n0.894036 0.990538 0.057764 O\n0.145834 0.380069 0.562437 O\n0.484266 0.154892 0.944235 O\n0.667633 0.605320 0.094841 O\n0.394681 0.062313 0.428174 O\n0.937687 0.332367 0.761507 O\n0.150699 0.478620 0.045116 O\n0.521380 0.672080 0.378448 O\n0.327920 0.849301 0.711781 O\n0.936714 0.730353 0.920711 O\n0.269647 0.206360 0.254044 O\n0.793640 0.063286 0.587378 O\n0.619931 0.765764 0.895770 O\n0.234236 0.854166 0.229104 O\n0.845108 0.329375 0.277569 O\n0.670625 0.515734 0.610902 O\n",
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{
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"created_at": "2022-09-04T14:37:40.109107Z",
"updated_at": "2022-09-04T14:37:40.109123Z",
"structure_string": "Er8 Si12 Rh4\n1.0\n4.080850 -7.068239 0.000000\n4.080850 7.068239 0.000000\n0.000000 0.000000 7.786019\nEr Si Rh\n8 12 4\ndirect\n0.508822 0.491178 0.250000 Er\n0.508822 0.017643 0.250000 Er\n0.017643 0.508822 0.750000 Er\n0.491178 0.508822 0.750000 Er\n0.491178 0.982357 0.750000 Er\n0.982357 0.491178 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.000000 0.000000 0.250000 Er\n0.166925 0.333850 0.000440 Si\n0.833075 0.666150 0.500440 Si\n0.833075 0.166925 0.500440 Si\n0.166925 0.833075 0.000440 Si\n0.666150 0.833075 0.000440 Si\n0.333850 0.166925 0.999560 Si\n0.833075 0.166925 0.999560 Si\n0.333850 0.166925 0.500440 Si\n0.166925 0.833075 0.499560 Si\n0.666150 0.833075 0.499560 Si\n0.166925 0.333850 0.499560 Si\n0.833075 0.666150 0.999560 Si\n0.666667 0.333333 0.533588 Rh\n0.333333 0.666667 0.033588 Rh\n0.666667 0.333333 0.966412 Rh\n0.333333 0.666667 0.466412 Rh\n",
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{
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"created_at": "2022-09-04T14:37:04.507868Z",
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"structure_string": "Rb2 In2 I6\n1.0\n7.444973 0.000000 4.298357\n2.481658 7.019188 4.298357\n-0.000000 -0.000000 8.596714\nRb In I\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.750044 0.249956 0.249956 I\n0.249955 0.249956 0.750044 I\n0.249956 0.750045 0.750044 I\n0.249956 0.750045 0.249956 I\n0.750044 0.249956 0.750045 I\n0.750044 0.750045 0.249956 I\n",
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{
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"created_at": "2022-09-04T14:37:41.312200Z",
"updated_at": "2022-09-04T14:37:41.312211Z",
"structure_string": "Zn6 B14 Cl2 O26\n1.0\n7.441320 -0.004019 4.310332\n2.482598 7.014981 4.310332\n-0.005689 -0.004019 8.599545\nZn B Cl O\n6 14 2 26\ndirect\n0.471649 0.472979 0.034311 Zn\n0.472980 0.034311 0.471648 Zn\n0.972980 0.971648 0.534310 Zn\n0.534311 0.972979 0.971648 Zn\n0.971649 0.534311 0.972979 Zn\n0.034311 0.471648 0.472979 Zn\n0.747423 0.747827 0.253869 B\n0.747828 0.253869 0.747422 B\n0.253870 0.747423 0.747827 B\n0.753870 0.247827 0.247423 B\n0.573519 0.573586 0.267179 B\n0.247423 0.753869 0.247827 B\n0.073519 0.767179 0.073586 B\n0.073586 0.073519 0.767179 B\n0.602627 0.602626 0.602626 B\n0.102627 0.102627 0.102627 B\n0.573586 0.267179 0.573519 B\n0.267179 0.573519 0.573586 B\n0.247828 0.247423 0.753869 B\n0.767179 0.073586 0.073519 B\n0.266525 0.266525 0.266525 Cl\n0.766525 0.766525 0.766524 Cl\n0.935745 0.701382 0.254445 O\n0.435745 0.754445 0.201382 O\n0.201382 0.435745 0.754445 O\n0.191170 0.610367 0.434500 O\n0.110367 0.691169 0.934500 O\n0.934500 0.110367 0.691169 O\n0.691170 0.934500 0.110367 O\n0.754445 0.201382 0.435744 O\n0.701382 0.254445 0.935744 O\n0.445087 0.605382 0.765306 O\n0.605382 0.765306 0.445087 O\n0.765306 0.445087 0.605381 O\n0.265306 0.105382 0.945087 O\n0.105382 0.945087 0.265306 O\n0.945087 0.265306 0.105381 O\n0.989032 0.989031 0.989030 O\n0.750834 0.598679 0.214575 O\n0.598679 0.214576 0.750834 O\n0.214576 0.750834 0.598678 O\n0.098679 0.250834 0.714575 O\n0.250834 0.714576 0.098679 O\n0.714576 0.098679 0.250834 O\n0.610367 0.434500 0.191169 O\n0.434500 0.191169 0.610367 O\n0.254445 0.935745 0.701382 O\n0.489031 0.489031 0.489031 O\n",
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{
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"structure_string": "Ag2 P2 Xe4 F20\n1.0\n7.408252 -0.000000 -4.099410\n-2.268438 7.052403 -4.099410\n-0.042470 -0.058274 8.666870\nAg P Xe F\n2 2 4 20\ndirect\n0.250000 0.250000 0.500000 Ag\n0.750000 0.750000 0.500000 Ag\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.750035 0.749964 -0.000000 Xe\n0.749964 0.249964 -0.000000 Xe\n0.250035 0.750035 -0.000000 Xe\n0.249964 0.250035 -0.000000 Xe\n0.423950 0.664523 0.499999 F\n0.619159 0.119159 0.238319 F\n0.119159 0.619159 0.238319 F\n0.380841 0.880841 0.761681 F\n0.923950 0.335475 0.499999 F\n0.076048 0.835475 0.499999 F\n0.576048 0.164524 0.499999 F\n0.880841 0.380841 0.761681 F\n0.776886 0.003168 0.780086 F\n0.723082 0.496800 0.219914 F\n0.664524 0.423952 0.500001 F\n0.276886 0.276918 0.780086 F\n0.003200 0.776918 0.780085 F\n0.223082 0.223114 0.219915 F\n0.503200 0.503168 0.780085 F\n0.496832 0.723114 0.219914 F\n0.835476 0.076050 0.500001 F\n0.335476 0.923951 0.500001 F\n-0.003168 0.996800 0.219914 F\n0.164524 0.576050 0.500001 F\n",
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{
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"created_at": "2022-09-04T14:37:13.909134Z",
"updated_at": "2022-09-04T14:37:13.909146Z",
"structure_string": "Sr8 Sn4\n1.0\n5.373053 -0.000000 0.000000\n-0.000000 8.309004 0.000000\n0.000000 0.000000 10.063290\nSr Sn\n8 4\ndirect\n0.250000 0.479296 0.182992 Sr\n0.750000 0.520703 0.817008 Sr\n0.250000 0.979296 0.317008 Sr\n0.750000 0.020703 0.682992 Sr\n0.750000 0.157914 0.074406 Sr\n0.250000 0.842085 0.925594 Sr\n0.750000 0.657914 0.425594 Sr\n0.250000 0.342085 0.574406 Sr\n0.250000 0.750459 0.605270 Sn\n0.750000 0.249541 0.394730 Sn\n0.250000 0.250459 0.894730 Sn\n0.750000 0.749540 0.105270 Sn\n",
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{
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"created_at": "2022-09-04T14:36:43.165960Z",
"updated_at": "2022-09-04T14:36:43.165992Z",
"structure_string": "Rb2 Tl1 Hg1 I6\n1.0\n7.445249 -0.000000 4.298516\n2.481750 7.019448 4.298516\n-0.000000 -0.000000 8.597033\nRb Tl Hg I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.745930 0.254070 0.254071 I\n0.254070 0.254070 0.745930 I\n0.254070 0.745930 0.745930 I\n0.254070 0.745930 0.254071 I\n0.745930 0.254070 0.745930 I\n0.745930 0.745930 0.254071 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tl",
"Hg",
"I"
],
"chemical_system": "Hg-I-Rb-Tl",
"density": 4.94263750483659,
"density_atomic": 0.02225713285372155,
"volume": 449.2941685581002,
"volume_molar": 27.057127257040456,
"formula_full": "Rb2 Tl1 Hg1 I6",
"formula_reduced": "Rb2TlHgI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-112252",
"created_at": "2022-09-04T14:38:44.219591Z",
"updated_at": "2022-09-04T14:38:44.219620Z",
"structure_string": "H24 C22 O6\n1.0\n6.077393 0.051228 0.866775\n3.009994 8.090414 0.599534\n-0.126685 0.010468 9.149858\nH C O\n24 22 6\ndirect\n0.156196 0.903451 0.930080 H\n0.551752 0.702168 0.123972 H\n0.448248 0.297832 0.876029 H\n0.524187 0.945545 0.216135 H\n0.475813 0.054455 0.783865 H\n0.127020 0.717122 0.525031 H\n0.872980 0.282878 0.474969 H\n0.083985 0.101919 0.548312 H\n0.210534 0.819011 0.365346 H\n0.789466 0.180989 0.634654 H\n0.305678 0.450266 0.508555 H\n0.694322 0.549734 0.491445 H\n0.916014 0.898081 0.451688 H\n0.517630 0.520752 0.651093 H\n0.482370 0.479248 0.348907 H\n0.215787 0.825165 0.750369 H\n0.784212 0.174835 0.249631 H\n0.422149 0.596392 0.910953 H\n0.577851 0.403608 0.089048 H\n0.843803 0.096549 0.069920 H\n0.829447 0.366568 0.958573 H\n0.579712 0.708116 0.623941 H\n0.420287 0.291884 0.376059 H\n0.170552 0.633432 0.041427 H\n0.653428 0.573199 0.610262 C\n0.715553 0.646684 0.174543 C\n0.284446 0.353316 0.825457 C\n0.790262 0.746059 0.256545 C\n0.209738 0.253941 0.743455 C\n0.065381 0.783586 0.422709 C\n0.934619 0.216414 0.577291 C\n-0.004310 0.676812 0.328345 C\n0.004310 0.323188 0.671655 C\n0.346571 0.426801 0.389738 C\n0.129590 0.506727 0.312636 C\n0.127937 0.133166 0.154697 C\n0.053204 0.412946 0.226022 C\n0.946795 0.587054 0.773978 C\n0.846003 0.477779 0.159211 C\n0.153996 0.522221 0.840789 C\n0.770936 0.363411 0.077582 C\n0.229064 0.636589 0.922419 C\n0.872040 0.185702 0.138062 C\n0.127960 0.814298 0.861938 C\n0.872062 0.866834 0.845303 C\n0.870409 0.493273 0.687364 C\n0.795600 0.753417 0.797035 O\n0.336156 0.089256 0.727158 O\n0.663843 0.910744 0.272842 O\n0.726799 0.007439 0.867575 O\n0.273201 0.992561 0.132426 O\n0.204400 0.246583 0.202965 O\n",
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],
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"formula_full": "H24 C22 O6",
"formula_reduced": "H12C11O3",
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}
]
}