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{
"id": "oqmd-1054795",
"created_at": "2022-09-04T15:33:45.961618Z",
"updated_at": "2022-09-04T15:33:45.961646Z",
"structure_string": "Cs12 Cd4 Bi16 Te34\n1.0\n4.565197 0.000000 0.000000\n0.000000 21.516874 0.030271\n0.000000 8.722499 27.641897\nBi Cd Cs Te\n16 4 12 34\ndirect\n0.500000 0.897107 0.065334 Bi\n0.000000 0.070779 0.085692 Bi\n0.500000 0.242539 0.099924 Bi\n0.500000 0.467425 0.198337 Bi\n0.000000 0.534283 0.301348 Bi\n0.000000 0.756621 0.400794 Bi\n0.500000 0.927018 0.415406 Bi\n0.000000 0.101970 0.434070 Bi\n0.000000 0.898030 0.565930 Bi\n0.500000 0.072982 0.584595 Bi\n0.000000 0.243379 0.599206 Bi\n0.000000 0.465717 0.698652 Bi\n0.500000 0.532576 0.801663 Bi\n0.500000 0.757462 0.900076 Bi\n0.000000 0.929221 0.914308 Bi\n0.500000 0.102894 0.934666 Bi\n0.000000 0.381274 0.122246 Cd\n0.500000 0.619182 0.378386 Cd\n0.500000 0.380818 0.621614 Cd\n0.000000 0.618726 0.877754 Cd\n0.500000 0.500000 0.000000 Cs\n0.500000 0.674256 0.077797 Cs\n0.500000 0.787901 0.224003 Cs\n0.500000 0.022440 0.251855 Cs\n0.000000 0.218394 0.277434 Cs\n0.000000 0.326972 0.422286 Cs\n0.000000 0.500000 0.500000 Cs\n0.000000 0.673028 0.577714 Cs\n0.000000 0.781606 0.722566 Cs\n0.500000 0.977560 0.748145 Cs\n0.500000 0.212099 0.775997 Cs\n0.500000 0.325744 0.922203 Cs\n0.000000 0.000000 0.000000 Te\n0.500000 0.161961 0.027654 Te\n0.000000 0.335332 0.038806 Te\n0.000000 0.803441 0.112955 Te\n0.000000 0.515705 0.116328 Te\n0.500000 0.970433 0.139838 Te\n0.000000 0.148555 0.160294 Te\n0.500000 0.320180 0.178881 Te\n0.500000 0.592984 0.224710 Te\n0.000000 0.408803 0.274878 Te\n0.000000 0.680653 0.321592 Te\n0.500000 0.849147 0.341762 Te\n0.000000 0.028519 0.358743 Te\n0.500000 0.485105 0.382947 Te\n0.500000 0.196368 0.387749 Te\n0.500000 0.662908 0.462651 Te\n0.000000 0.837799 0.473611 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.162202 0.526389 Te\n0.500000 0.337092 0.537349 Te\n0.500000 0.803632 0.612252 Te\n0.500000 0.514895 0.617053 Te\n0.000000 0.971481 0.641257 Te\n0.500000 0.150853 0.658238 Te\n0.000000 0.319347 0.678408 Te\n0.000000 0.591197 0.725122 Te\n0.500000 0.407016 0.775290 Te\n0.500000 0.679819 0.821119 Te\n0.000000 0.851445 0.839706 Te\n0.500000 0.029568 0.860163 Te\n0.000000 0.484295 0.883672 Te\n0.000000 0.196560 0.887045 Te\n0.000000 0.664667 0.961194 Te\n0.500000 0.838038 0.972347 Te\n",
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"volume": 2714.024116034742,
"volume_molar": 24.763992807266344,
"formula_full": "Cs12 Cd4 Bi16 Te34",
"formula_reduced": "Cs6Cd2Bi8Te17",
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},
{
"id": "oqmd-1600200",
"created_at": "2022-09-04T15:57:40.249804Z",
"updated_at": "2022-09-04T15:57:40.249834Z",
"structure_string": "Ba20 Sn10 Te28 S12\n1.0\n7.175612 0.000000 0.000000\n0.000000 11.291638 0.000000\n-1.579448 0.000000 33.470736\nBa S Sn Te\n20 12 10 28\ndirect\n0.541312 0.500000 0.030754 Ba\n0.039383 0.000000 0.101201 Ba\n0.490734 0.249930 0.169033 Ba\n0.490734 0.750070 0.169033 Ba\n0.948542 0.500000 0.232388 Ba\n0.441775 0.000000 0.303157 Ba\n0.890614 0.249749 0.369947 Ba\n0.890614 0.750251 0.369947 Ba\n0.348956 0.500000 0.433403 Ba\n0.842923 0.000000 0.505009 Ba\n0.293330 0.249020 0.570575 Ba\n0.293330 0.750980 0.570575 Ba\n0.752421 0.500000 0.634221 Ba\n0.208006 0.000000 0.702997 Ba\n0.693900 0.240090 0.765369 Ba\n0.693900 0.759910 0.765369 Ba\n0.164436 0.500000 0.837648 Ba\n0.644794 0.000000 0.903387 Ba\n0.104800 0.260134 0.966469 Ba\n0.104800 0.739866 0.966469 Ba\n0.133643 0.000000 0.011320 S\n0.286041 0.500000 0.178081 S\n0.533728 0.000000 0.213747 S\n0.686968 0.500000 0.379109 S\n0.932746 0.000000 0.415033 S\n0.089262 0.500000 0.579435 S\n0.341827 0.000000 0.617013 S\n0.750339 0.000000 0.703472 S\n0.494866 0.500000 0.779265 S\n0.733828 0.000000 0.813993 S\n0.352365 0.500000 0.932108 S\n0.878703 0.500000 0.977882 S\n0.472727 0.000000 0.023746 Sn\n0.103996 0.500000 0.114059 Sn\n0.874768 0.000000 0.224499 Sn\n0.505455 0.500000 0.315041 Sn\n0.273865 0.000000 0.425350 Sn\n0.906005 0.500000 0.515727 Sn\n0.680396 0.000000 0.631242 Sn\n0.306110 0.500000 0.716515 Sn\n0.074981 0.000000 0.825075 Sn\n0.683924 0.500000 0.915492 Sn\n0.219816 0.300193 0.073868 Te\n0.219816 0.699807 0.073868 Te\n0.547432 0.000000 0.106220 Te\n0.728586 0.500000 0.131347 Te\n0.996035 0.199485 0.185028 Te\n0.996035 0.800515 0.185028 Te\n0.621489 0.300259 0.274927 Te\n0.621489 0.699741 0.274927 Te\n0.950122 0.000000 0.306848 Te\n0.130164 0.500000 0.332738 Te\n0.395471 0.199510 0.385949 Te\n0.395471 0.800490 0.385949 Te\n0.020723 0.299634 0.475785 Te\n0.020723 0.700366 0.475785 Te\n0.352029 0.000000 0.507631 Te\n0.531213 0.500000 0.533734 Te\n0.802239 0.196966 0.589939 Te\n0.802239 0.803034 0.589939 Te\n0.415761 0.300181 0.675059 Te\n0.415761 0.699819 0.675059 Te\n0.931915 0.500000 0.735255 Te\n0.195820 0.200215 0.785799 Te\n0.195820 0.799785 0.785799 Te\n0.808159 0.303467 0.874445 Te\n0.808159 0.696533 0.874445 Te\n0.149490 0.000000 0.907352 Te\n0.603790 0.199892 0.985660 Te\n0.603790 0.800108 0.985660 Te\n",
"nsites": 70,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-S-Sn-Te",
"density": 4.831834966579236,
"density_atomic": 0.025811716332227452,
"volume": 2711.946741511368,
"volume_molar": 23.33103573000685,
"formula_full": "Ba20 Sn10 Te28 S12",
"formula_reduced": "Ba10Sn5(Te7S3)2",
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{
"id": "oqmd-1601114",
"created_at": "2022-09-04T15:58:05.988841Z",
"updated_at": "2022-09-04T15:58:05.988862Z",
"structure_string": "Ba20 Sn10 Te28 S12\n1.0\n7.179133 0.000000 0.000000\n0.000000 11.278387 0.000000\n-1.586148 0.000000 33.474374\nBa S Sn Te\n20 12 10 28\ndirect\n0.548536 0.500000 0.030184 Ba\n0.044097 0.000000 0.102176 Ba\n0.490683 0.250261 0.167932 Ba\n0.490683 0.749739 0.167932 Ba\n0.950498 0.500000 0.232136 Ba\n0.441730 0.000000 0.302880 Ba\n0.890493 0.249799 0.370228 Ba\n0.890493 0.750201 0.370228 Ba\n0.351537 0.500000 0.434636 Ba\n0.844305 0.000000 0.505206 Ba\n0.292548 0.249819 0.571626 Ba\n0.292548 0.750181 0.571626 Ba\n0.763149 0.500000 0.639948 Ba\n0.254718 0.000000 0.707604 Ba\n0.715135 0.260254 0.767724 Ba\n0.715135 0.739746 0.767724 Ba\n0.142353 0.500000 0.831898 Ba\n0.591673 0.000000 0.897758 Ba\n0.085552 0.238491 0.963312 Ba\n0.085552 0.761509 0.963312 Ba\n0.129106 0.000000 0.012745 S\n0.286105 0.500000 0.177012 S\n0.532852 0.000000 0.213166 S\n0.686498 0.500000 0.379352 S\n0.933060 0.000000 0.415517 S\n0.087493 0.500000 0.581735 S\n0.336786 0.000000 0.617214 S\n0.956873 0.500000 0.734083 S\n0.484133 0.500000 0.780047 S\n0.744968 0.000000 0.812947 S\n0.138316 0.000000 0.902697 S\n0.889853 0.500000 0.975738 S\n0.470264 0.000000 0.022367 Sn\n0.106361 0.500000 0.112690 Sn\n0.873281 0.000000 0.224230 Sn\n0.505535 0.500000 0.315281 Sn\n0.273922 0.000000 0.425908 Sn\n0.906187 0.500000 0.517742 Sn\n0.677968 0.000000 0.626942 Sn\n0.288721 0.500000 0.718188 Sn\n0.078621 0.000000 0.830233 Sn\n0.699080 0.500000 0.913252 Sn\n0.219354 0.300149 0.072258 Te\n0.219354 0.699851 0.072258 Te\n0.552341 0.000000 0.104443 Te\n0.731601 0.500000 0.130837 Te\n0.995343 0.199679 0.184897 Te\n0.995343 0.800321 0.184897 Te\n0.621382 0.300773 0.274830 Te\n0.621382 0.699227 0.274830 Te\n0.949784 0.000000 0.306559 Te\n0.130879 0.500000 0.333078 Te\n0.394603 0.199458 0.386334 Te\n0.394603 0.800542 0.386334 Te\n0.021784 0.301198 0.476876 Te\n0.021784 0.698802 0.476876 Te\n0.352286 0.000000 0.508166 Te\n0.533032 0.500000 0.536050 Te\n0.796468 0.201505 0.588315 Te\n0.796468 0.798495 0.588315 Te\n0.411490 0.302752 0.677546 Te\n0.411490 0.697248 0.677546 Te\n0.759337 0.000000 0.708987 Te\n0.218899 0.197088 0.791719 Te\n0.218899 0.802912 0.791719 Te\n0.810032 0.299458 0.872588 Te\n0.810032 0.700542 0.872588 Te\n0.323756 0.500000 0.931470 Te\n0.588139 0.197658 0.981361 Te\n0.588139 0.802342 0.981361 Te\n",
"nsites": 70,
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"elements": [
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"density": 4.834613861896161,
"density_atomic": 0.025826561222032994,
"volume": 2710.3879373720897,
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"formula_full": "Ba20 Sn10 Te28 S12",
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{
"id": "oqmd-78795",
"created_at": "2022-09-04T15:33:36.073445Z",
"updated_at": "2022-09-04T15:33:36.073477Z",
"structure_string": "Rb12 Bi8 I36\n1.0\n14.981362 0.000000 -0.116033\n0.000000 8.392883 0.000000\n-15.309982 0.000000 21.450063\nBi I Rb\n8 36 12\ndirect\n0.485830 0.241303 0.310970 Bi\n0.988061 0.741300 0.311469 Bi\n0.504233 0.743693 0.493586 Bi\n0.001283 0.241823 0.495749 Bi\n0.485831 0.758696 0.810970 Bi\n0.988062 0.258700 0.811469 Bi\n0.504232 0.256306 0.993586 Bi\n0.001283 0.758177 0.995749 Bi\n0.953022 0.052371 0.038606 I\n0.535977 0.958550 0.064913 I\n0.244102 0.818896 0.071525 I\n0.460748 0.450735 0.072156 I\n0.744530 0.330818 0.072652 I\n0.025224 0.555044 0.096082 I\n0.962033 0.947715 0.211332 I\n0.246138 0.163178 0.231507 I\n0.533552 0.046617 0.234406 I\n0.745892 0.677156 0.236082 I\n0.452422 0.537334 0.238512 I\n0.036853 0.448448 0.268045 I\n0.953684 0.061280 0.371303 I\n0.246192 0.841799 0.397620 I\n0.542284 0.928307 0.398295 I\n0.446449 0.429711 0.405686 I\n0.743267 0.342830 0.408599 I\n0.037696 0.561236 0.436437 I\n0.953022 0.947629 0.538606 I\n0.535977 0.041449 0.564913 I\n0.244102 0.181105 0.571525 I\n0.460748 0.549264 0.572156 I\n0.744529 0.669181 0.572652 I\n0.025224 0.444957 0.596082 I\n0.962033 0.052285 0.711333 I\n0.246138 0.836822 0.731507 I\n0.533552 0.953384 0.734405 I\n0.745892 0.322845 0.736082 I\n0.452422 0.462666 0.738512 I\n0.036853 0.551551 0.768045 I\n0.953684 0.938719 0.871303 I\n0.246191 0.158201 0.897620 I\n0.542283 0.071693 0.898294 I\n0.446448 0.570289 0.905686 I\n0.743268 0.657171 0.908598 I\n0.037695 0.438762 0.936437 I\n0.746738 0.778088 0.047960 Rb\n0.249583 0.264207 0.093782 Rb\n0.744280 0.232235 0.211815 Rb\n0.245898 0.717426 0.259384 Rb\n0.750824 0.774747 0.375985 Rb\n0.241507 0.275505 0.431546 Rb\n0.746739 0.221912 0.547960 Rb\n0.249583 0.735792 0.593782 Rb\n0.744280 0.767766 0.711814 Rb\n0.245898 0.282574 0.759384 Rb\n0.750824 0.225253 0.875985 Rb\n0.241506 0.724496 0.931546 Rb\n",
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{
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"created_at": "2022-09-04T15:46:01.995044Z",
"updated_at": "2022-09-04T15:46:01.995078Z",
"structure_string": "Rb12 Bi8 Cl36\n1.0\n14.981811 0.000000 0.000000\n0.000000 8.392883 0.000000\n-14.487971 0.000000 21.330845\nBi Cl Rb\n8 36 12\ndirect\n0.136110 0.758697 0.310970 Bi\n0.634877 0.258700 0.311469 Bi\n0.482940 0.256307 0.493586 Bi\n0.990215 0.758177 0.495749 Bi\n0.136110 0.241303 0.810970 Bi\n0.634877 0.741300 0.811469 Bi\n0.482940 0.743693 0.993586 Bi\n0.990215 0.241823 0.995749 Bi\n0.124189 0.947629 0.038606 Cl\n0.593848 0.041450 0.064913 Cl\n0.898949 0.181104 0.071525 Cl\n0.683563 0.549264 0.072156 Cl\n0.400775 0.669181 0.072652 Cl\n0.166940 0.444956 0.096082 Cl\n0.460632 0.052285 0.211332 Cl\n0.216876 0.836822 0.231507 Cl\n0.935259 0.953383 0.234406 Cl\n0.726272 0.322844 0.236082 Cl\n0.024602 0.462666 0.238512 Cl\n0.499236 0.551552 0.268045 Cl\n0.788921 0.938719 0.371303 Cl\n0.549049 0.158201 0.397620 Cl\n0.254305 0.071693 0.398295 Cl\n0.364923 0.570289 0.405686 Cl\n0.073930 0.657170 0.408599 Cl\n0.835178 0.438764 0.436437 Cl\n0.124189 0.052371 0.538606 Cl\n0.593848 0.958550 0.564913 Cl\n0.898949 0.818896 0.571525 Cl\n0.683563 0.450736 0.572156 Cl\n0.400775 0.330819 0.572652 Cl\n0.166940 0.555044 0.596082 Cl\n0.460632 0.947715 0.711332 Cl\n0.216876 0.163178 0.731507 Cl\n0.935259 0.046617 0.734406 Cl\n0.726272 0.677156 0.736082 Cl\n0.024602 0.537334 0.738512 Cl\n0.499236 0.448448 0.768045 Cl\n0.788921 0.061281 0.871303 Cl\n0.549049 0.841799 0.897620 Cl\n0.254305 0.928307 0.898295 Cl\n0.364923 0.429711 0.905686 Cl\n0.073930 0.342830 0.908599 Cl\n0.835178 0.561236 0.936437 Cl\n0.349182 0.221912 0.047960 Rb\n0.937981 0.735793 0.093782 Rb\n0.679349 0.767765 0.211815 Rb\n0.272870 0.282574 0.259384 Rb\n0.001146 0.225253 0.375985 Rb\n0.621585 0.724495 0.431546 Rb\n0.349182 0.778088 0.547960 Rb\n0.937981 0.264207 0.593782 Rb\n0.679349 0.232235 0.711815 Rb\n0.272870 0.717426 0.759384 Rb\n0.001146 0.774747 0.875985 Rb\n0.621585 0.275505 0.931546 Rb\n",
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"formula_full": "Rb12 Bi8 Cl36",
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"spacegroup": 7
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{
"id": "oqmd-1339983",
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"created_at": "2022-09-04T15:51:36.343520Z",
"updated_at": "2022-09-04T15:51:36.343549Z",
"structure_string": "Cs32 Si32\n1.0\n13.671954 0.000000 0.000000\n0.000000 13.671954 0.000000\n0.000000 0.000000 13.671954\nCs Si\n32 32\ndirect\n0.140134 0.337944 0.067320 Cs\n0.859866 0.662056 0.067320 Cs\n0.337944 0.067320 0.140134 Cs\n0.662056 0.932680 0.140134 Cs\n0.640134 0.432680 0.162056 Cs\n0.359866 0.567320 0.162056 Cs\n0.834433 0.165567 0.165567 Cs\n0.165567 0.834433 0.165567 Cs\n0.334433 0.334433 0.334433 Cs\n0.665567 0.665567 0.334433 Cs\n0.067320 0.140134 0.337944 Cs\n0.932680 0.859866 0.337944 Cs\n0.567320 0.162056 0.359866 Cs\n0.432680 0.837944 0.359866 Cs\n0.837944 0.359866 0.432680 Cs\n0.162056 0.640134 0.432680 Cs\n0.162056 0.359866 0.567320 Cs\n0.837944 0.640134 0.567320 Cs\n0.432680 0.162056 0.640134 Cs\n0.567320 0.837944 0.640134 Cs\n0.932680 0.140134 0.662056 Cs\n0.067320 0.859866 0.662056 Cs\n0.665567 0.334433 0.665567 Cs\n0.334433 0.665567 0.665567 Cs\n0.165567 0.165567 0.834433 Cs\n0.834433 0.834433 0.834433 Cs\n0.359866 0.432680 0.837944 Cs\n0.640134 0.567320 0.837944 Cs\n0.662056 0.067320 0.859866 Cs\n0.337944 0.932680 0.859866 Cs\n0.859866 0.337944 0.932680 Cs\n0.140134 0.662056 0.932680 Cs\n0.431908 0.311869 0.058712 Si\n0.568092 0.688131 0.058712 Si\n0.063060 0.063060 0.063060 Si\n0.936940 0.936940 0.063060 Si\n0.558712 0.188131 0.068092 Si\n0.441288 0.811869 0.068092 Si\n0.931908 0.441288 0.188131 Si\n0.068092 0.558712 0.188131 Si\n0.058712 0.431908 0.311869 Si\n0.941288 0.568092 0.311869 Si\n0.311869 0.058712 0.431908 Si\n0.688131 0.941288 0.431908 Si\n0.563060 0.436940 0.436940 Si\n0.436940 0.563060 0.436940 Si\n0.811869 0.068092 0.441288 Si\n0.188131 0.931908 0.441288 Si\n0.188131 0.068092 0.558712 Si\n0.811869 0.931908 0.558712 Si\n0.436940 0.436940 0.563060 Si\n0.563060 0.563060 0.563060 Si\n0.688131 0.058712 0.568092 Si\n0.311869 0.941288 0.568092 Si\n0.941288 0.431908 0.688131 Si\n0.058712 0.568092 0.688131 Si\n0.068092 0.441288 0.811869 Si\n0.931908 0.558712 0.811869 Si\n0.441288 0.188131 0.931908 Si\n0.558712 0.811869 0.931908 Si\n0.936940 0.063060 0.936940 Si\n0.063060 0.936940 0.936940 Si\n0.568092 0.311869 0.941288 Si\n0.431908 0.688131 0.941288 Si\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Cs",
"Si"
],
"chemical_system": "Cs-Si",
"density": 3.347408992787518,
"density_atomic": 0.025043106963358017,
"volume": 2555.5934450801974,
"volume_molar": 24.04709914313481,
"formula_full": "Cs32 Si32",
"formula_reduced": "CsSi",
"formula_anonymous": "AB",
"formation_energy": -0.0805691881250001,
"spacegroup": 218
}
]
}