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{
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"structure_string": "Si1 H14 C4 S2 N8 F6\n1.0\n6.616824 0.000000 0.000000\n2.967465 6.890251 0.000000\n0.916314 0.549905 7.954875\nSi H C S N F\n1 14 4 2 8 6\ndirect\n0.500000 0.500000 0.000000 Si\n0.889301 0.362035 0.224901 H\n0.110699 0.637965 0.775099 H\n0.224892 0.576229 0.357364 H\n0.775108 0.423771 0.642636 H\n0.653168 0.042991 0.622139 H\n0.346832 0.957009 0.377861 H\n0.227005 0.026289 0.954345 H\n0.772995 0.973711 0.045655 H\n0.299750 0.497670 0.565059 H\n0.700250 0.502330 0.434941 H\n0.426191 0.859426 0.174632 H\n0.573809 0.140574 0.825368 H\n0.001931 0.248411 0.975410 H\n0.998069 0.751589 0.024590 H\n0.165794 0.118732 0.188706 C\n0.834206 0.881268 0.811294 C\n0.006956 0.734543 0.539319 C\n0.993044 0.265457 0.460681 C\n0.178085 0.120179 0.592997 S\n0.821915 0.879821 0.407003 S\n0.667236 0.031495 0.750069 N\n0.332764 0.968505 0.249931 N\n0.197313 0.595916 0.483386 N\n0.802687 0.404084 0.516614 N\n0.017444 0.259375 0.287224 N\n0.982556 0.740625 0.712776 N\n0.134781 0.139680 0.025885 N\n0.865219 0.860320 0.974115 N\n0.249322 0.545496 0.113936 F\n0.750678 0.454504 0.886064 F\n0.586303 0.258641 0.066132 F\n0.413697 0.741359 0.933868 F\n0.605990 0.544057 0.172446 F\n0.394010 0.455943 0.827554 F\n",
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{
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{
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"structure_string": "Si16 Mo4 H144 C48 N8 O8\n1.0\n11.440457 0.000000 0.000000\n0.000000 19.148803 0.000000\n0.000000 0.000000 13.907057\nSi Mo H C N O\n16 4 144 48 8 8\ndirect\n0.299071 0.095513 0.050942 Si\n0.799071 0.404487 0.449058 Si\n0.700929 0.595513 0.949058 Si\n0.200929 0.904487 0.550942 Si\n0.700929 0.904487 0.949058 Si\n0.200929 0.595513 0.550942 Si\n0.299071 0.404487 0.050942 Si\n0.799071 0.095513 0.449058 Si\n0.900166 0.250000 0.102875 Si\n0.400166 0.250000 0.397125 Si\n0.099834 0.750000 0.897125 Si\n0.599834 0.750000 0.602875 Si\n0.928697 0.250000 0.878762 Si\n0.428697 0.250000 0.621238 Si\n0.071303 0.750000 0.121238 Si\n0.571303 0.750000 0.378762 Si\n0.160536 0.250000 0.018098 Mo\n0.660536 0.250000 0.481902 Mo\n0.839464 0.750000 0.981902 Mo\n0.339464 0.750000 0.518098 Mo\n0.501980 0.074583 0.000927 H\n0.001980 0.425417 0.499073 H\n0.498020 0.574583 0.999073 H\n0.998020 0.925417 0.500927 H\n0.498020 0.925417 0.999073 H\n0.998020 0.574583 0.500927 H\n0.501980 0.425417 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},
{
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"updated_at": "2021-11-28T01:34:47.081000Z",
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},
{
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C\n0.493645 0.730165 0.481065 C\n0.993645 0.769835 0.518935 C\n0.506355 0.269835 0.518935 C\n0.006355 0.230165 0.481065 C\n0.747835 0.183266 0.115201 C\n0.247835 0.316734 0.884799 C\n0.252165 0.816734 0.884799 C\n0.752165 0.683266 0.115201 C\n0.496149 0.629462 0.077577 C\n0.996149 0.870538 0.922423 C\n0.503851 0.370538 0.922423 C\n0.896455 0.358054 0.985294 C\n0.273452 0.986476 0.512383 Br\n0.773452 0.513524 0.487617 Br\n0.726548 0.013524 0.487617 Br\n0.226548 0.486476 0.512383 Br\n0.447765 0.186484 0.825005 N\n0.552235 0.813516 0.174995 N\n0.052235 0.686484 0.825005 N\n0.947765 0.313516 0.174995 N\n",
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],
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"volume_molar": 6.7919241196981615,
"formula_full": "Si4 P12 H116 C40 Br4 N4",
"formula_reduced": "SiP3H29C10BrN",
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"energy": -930.15465205,
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"updated_at": "2021-11-28T01:36:40.434000Z",
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},
{
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"formula_full": "Si6 P2 H54 C18 Br2 N4",
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"updated_at": "2021-11-28T01:38:00.941000Z",
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},
{
"id": "mp-1205203",
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},
{
"id": "mp-1200140",
"created_at": "2022-09-04T14:41:08.375506Z",
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"formula_full": "Si8 Te4 H88 Pd2 C32 Cl4",
"formula_reduced": "Si4Te2H44Pd(C8Cl)2",
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3231864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.800000Z",
"spacegroup": 15
},
{
"id": "mp-1204279",
"created_at": "2022-09-04T14:41:35.251203Z",
"structure_string": "Si16 Te8 H176 Pd8 C64 Cl16\n1.0\n13.097466 -0.031149 0.460921\n-0.049164 13.319476 1.498432\n-0.050004 0.079834 23.265264\nSi Te H Pd C Cl\n16 8 176 8 64 16\ndirect\n0.242571 0.355132 0.346160 Si\n0.757429 0.644868 0.653840 Si\n0.185063 0.419414 0.629166 Si\n0.814936 0.580586 0.370834 Si\n0.301514 0.913499 0.630720 Si\n0.698486 0.086501 0.369280 Si\n0.078792 0.828914 0.852093 Si\n0.921208 0.171086 0.147907 Si\n0.582868 0.725438 0.876325 Si\n0.417132 0.274562 0.123675 Si\n0.248973 0.887719 0.346266 Si\n0.751027 0.112281 0.653734 Si\n0.115593 0.708607 0.139446 Si\n0.884407 0.291393 0.860554 Si\n0.631520 0.703532 0.164355 Si\n0.368480 0.296468 0.835645 Si\n0.266448 0.846072 0.494085 Te\n0.733552 0.153928 0.505915 Te\n0.236692 0.339877 0.495604 Te\n0.763308 0.660123 0.504396 Te\n0.653469 0.736660 0.016282 Te\n0.346531 0.263340 0.983718 Te\n0.153727 0.762299 0.991695 Te\n0.846273 0.237701 0.008305 Te\n0.325817 0.018215 0.534044 H\n0.674183 0.981785 0.465956 H\n0.421514 0.923354 0.543592 H\n0.578486 0.076646 0.456408 H\n0.392194 0.927151 0.409851 H\n0.607806 0.072849 0.590149 H\n0.286950 0.010978 0.416804 H\n0.713050 0.989022 0.583196 H\n0.075747 0.422399 0.541978 H\n0.924253 0.577601 0.458022 H\n0.173894 0.516248 0.530098 H\n0.826106 0.483752 0.469902 H\n0.235449 0.493663 0.410896 H\n0.764551 0.506337 0.589104 H\n0.117092 0.425563 0.414578 H\n0.882908 0.574437 0.585422 H\n0.556613 0.602453 0.091706 H\n0.443387 0.397547 0.908294 H\n0.491742 0.720080 0.091039 H\n0.508258 0.279920 0.908961 H\n0.475084 0.696209 0.968738 H\n0.524916 0.303791 0.031262 H\n0.564717 0.596846 0.963656 H\n0.435283 0.403154 0.036344 H\n0.992614 0.781798 0.064220 H\n0.007386 0.218202 0.935780 H\n0.091965 0.869387 0.074712 H\n0.908035 0.130613 0.925288 H\n0.053903 0.917604 0.940897 H\n0.946097 0.082396 0.059103 H\n0.971837 0.810199 0.945261 H\n0.028163 0.189801 0.054739 H\n0.388193 0.956155 0.275651 H\n0.611807 0.043845 0.724349 H\n0.269556 0.949002 0.241316 H\n0.730444 0.050998 0.758684 H\n0.292117 0.047486 0.284224 H\n0.707883 0.952514 0.715776 H\n0.361823 0.737940 0.339625 H\n0.638177 0.262060 0.660375 H\n0.247898 0.703401 0.380418 H\n0.752102 0.296599 0.619582 H\n0.245181 0.726339 0.303864 H\n0.754819 0.273661 0.696136 H\n0.088800 0.986485 0.351311 H\n0.911200 0.013515 0.648689 H\n0.071499 0.881763 0.311980 H\n0.928501 0.118237 0.688020 H\n0.071696 0.864743 0.388991 H\n0.928304 0.135257 0.611009 H\n0.241993 0.734918 0.632477 H\n0.758007 0.265082 0.367523 H\n0.374743 0.740207 0.646401 H\n0.625257 0.259793 0.353599 H\n0.282366 0.760412 0.701271 H\n0.717634 0.239588 0.298729 H\n0.171162 0.049075 0.630336 H\n0.828838 0.950925 0.369664 H\n0.113044 0.932427 0.621512 H\n0.886956 0.067573 0.378488 H\n0.151869 0.957048 0.691111 H\n0.848131 0.042952 0.308889 H\n0.405574 0.056572 0.657752 H\n0.594426 0.943428 0.342248 H\n0.382230 0.964455 0.718293 H\n0.617770 0.035545 0.281707 H\n0.476775 0.942967 0.664654 H\n0.523225 0.057033 0.335346 H\n0.318344 0.553608 0.625004 H\n0.681656 0.446392 0.374996 H\n0.330029 0.465140 0.687552 H\n0.669971 0.534860 0.312448 H\n0.374269 0.434715 0.618616 H\n0.625731 0.565285 0.381384 H\n0.006483 0.454474 0.662485 H\n0.993517 0.545526 0.337515 H\n0.095816 0.480360 0.714737 H\n0.904184 0.519640 0.285263 H\n0.080737 0.566889 0.651665 H\n0.919263 0.433111 0.348335 H\n0.106876 0.247392 0.651819 H\n0.893124 0.752608 0.348181 H\n0.239182 0.239893 0.632549 H\n0.760818 0.760107 0.367451 H\n0.200730 0.269860 0.702136 H\n0.799270 0.730140 0.297864 H\n0.175704 0.493317 0.276450 H\n0.824296 0.506683 0.723550 H\n0.306545 0.514605 0.289814 H\n0.693455 0.485395 0.710186 H\n0.272209 0.424828 0.243037 H\n0.727791 0.575172 0.756963 H\n0.070447 0.293087 0.324125 H\n0.929553 0.706913 0.675875 H\n0.168527 0.224092 0.292420 H\n0.831473 0.775908 0.707580 H\n0.135915 0.198137 0.367603 H\n0.864085 0.801863 0.632397 H\n0.371618 0.234824 0.392054 H\n0.628382 0.765176 0.607946 H\n0.397853 0.265098 0.316690 H\n0.602147 0.734902 0.683310 H\n0.428908 0.352025 0.365834 H\n0.571092 0.647975 0.634166 H\n0.720239 0.537162 0.176882 H\n0.279761 0.462838 0.823118 H\n0.799102 0.629893 0.136959 H\n0.200898 0.370107 0.863041 H\n0.783383 0.628152 0.213195 H\n0.216617 0.371848 0.786805 H\n0.509744 0.595089 0.229618 H\n0.490256 0.404911 0.770382 H\n0.567403 0.687540 0.267057 H\n0.432597 0.312460 0.732943 H\n0.466893 0.721566 0.219436 H\n0.533107 0.278434 0.780564 H\n0.729011 0.859372 0.125096 H\n0.270989 0.140628 0.874904 H\n0.614172 0.890451 0.161343 H\n0.385828 0.109549 0.838657 H\n0.720291 0.844537 0.201980 H\n0.279709 0.155463 0.798020 H\n0.741202 0.745478 0.814289 H\n0.258798 0.254522 0.185711 H\n0.768809 0.763951 0.886365 H\n0.231191 0.236049 0.113635 H\n0.751771 0.640172 0.867713 H\n0.248229 0.359828 0.132287 H\n0.525450 0.663373 0.785594 H\n0.474550 0.336627 0.214406 H\n0.542436 0.561712 0.840475 H\n0.457564 0.438288 0.159525 H\n0.431245 0.637458 0.842246 H\n0.568755 0.362542 0.157754 H\n0.555841 0.886069 0.813776 H\n0.444159 0.113931 0.186224 H\n0.454773 0.863675 0.866894 H\n0.545227 0.136325 0.133106 H\n0.574617 0.908454 0.886542 H\n0.425383 0.091546 0.113458 H\n0.968157 0.754929 0.201828 H\n0.031843 0.245071 0.798172 H\n0.072554 0.708497 0.243272 H\n0.927446 0.291503 0.756728 H\n0.074682 0.834686 0.209618 H\n0.925318 0.165314 0.790382 H\n0.102294 0.534682 0.106968 H\n0.897706 0.465318 0.893032 H\n0.089568 0.533366 0.183517 H\n0.910432 0.466634 0.816483 H\n0.986914 0.573927 0.138812 H\n0.013086 0.426073 0.861188 H\n0.301073 0.691358 0.109656 H\n0.698927 0.308642 0.890344 H\n0.278942 0.801269 0.144026 H\n0.721058 0.198731 0.855974 H\n0.283060 0.681792 0.186058 H\n0.716940 0.318208 0.813942 H\n0.006383 0.997536 0.818242 H\n0.993617 0.002464 0.181758 H\n0.004048 0.916474 0.763002 H\n0.995952 0.083526 0.236998 H\n0.911384 0.901935 0.820863 H\n0.088616 0.098065 0.179137 H\n0.233901 0.940749 0.843416 H\n0.766099 0.059251 0.156584 H\n0.268531 0.812386 0.858436 H\n0.731469 0.187614 0.141564 H\n0.233521 0.860374 0.787748 H\n0.766479 0.139626 0.212252 H\n0.973110 0.676539 0.844174 H\n0.026890 0.323461 0.155826 H\n0.069570 0.692823 0.788286 H\n0.930430 0.307177 0.211714 H\n0.101012 0.642577 0.859600 H\n0.898988 0.357423 0.140400 H\n0.079286 0.892568 0.505591 Pd\n0.920714 0.107432 0.494409 Pd\n0.421419 0.391244 0.507386 Pd\n0.578581 0.608756 0.492614 Pd\n0.608894 0.922211 0.003245 Pd\n0.391106 0.077789 0.996755 Pd\n0.107920 0.579032 0.988666 Pd\n0.892080 0.420968 0.011334 Pd\n0.339870 0.939484 0.550587 C\n0.660130 0.060516 0.449413 C\n0.308384 0.932930 0.412436 C\n0.691616 0.067070 0.587564 C\n0.156647 0.438769 0.548821 C\n0.843353 0.561231 0.451179 C\n0.200848 0.418707 0.412292 C\n0.799152 0.581293 0.587708 C\n0.566438 0.683413 0.094534 C\n0.433562 0.316587 0.905466 C\n0.553719 0.678706 0.955625 C\n0.446281 0.321294 0.044375 C\n0.074389 0.789741 0.071522 C\n0.925611 0.210259 0.928478 C\n0.048617 0.838747 0.931967 C\n0.951383 0.161253 0.068033 C\n0.305543 0.967377 0.280898 C\n0.694457 0.032623 0.719102 C\n0.279241 0.751461 0.342394 C\n0.720759 0.248539 0.657606 C\n0.107270 0.906791 0.349984 C\n0.892730 0.093209 0.650016 C\n0.300231 0.774404 0.654459 C\n0.699769 0.225596 0.345541 C\n0.172586 0.968064 0.644596 C\n0.827414 0.031936 0.355404 C\n0.400955 0.975407 0.671505 C\n0.599045 0.024593 0.328495 C\n0.313684 0.473432 0.641196 C\n0.686316 0.526568 0.358804 C\n0.082325 0.486628 0.668039 C\n0.917675 0.513372 0.331961 C\n0.182225 0.281453 0.656066 C\n0.817775 0.718547 0.343934 C\n0.250072 0.456722 0.283109 C\n0.749928 0.543278 0.716891 C\n0.145580 0.258410 0.331603 C\n0.854420 0.741590 0.668397 C\n0.371975 0.296332 0.356381 C\n0.628025 0.703668 0.643619 C\n0.743660 0.616515 0.173578 C\n0.256340 0.383485 0.826422 C\n0.534735 0.674013 0.225660 C\n0.465265 0.325987 0.774340 C\n0.677640 0.836806 0.162734 C\n0.322360 0.163194 0.837266 C\n0.724172 0.717794 0.860000 C\n0.275828 0.282206 0.140000 C\n0.513780 0.638929 0.832164 C\n0.486220 0.361071 0.167836 C\n0.537675 0.858019 0.859276 C\n0.462325 0.141981 0.140724 C\n0.051702 0.757634 0.204162 C\n0.948298 0.242366 0.795838 C\n0.070587 0.575151 0.141746 C\n0.929413 0.424849 0.858254 C\n0.257865 0.721466 0.145000 C\n0.742135 0.278534 0.855000 C\n0.992036 0.919831 0.809784 C\n0.007964 0.080169 0.190216 C\n0.216234 0.864221 0.834044 C\n0.783766 0.135779 0.165956 C\n0.053371 0.698119 0.834555 C\n0.946629 0.301881 0.165445 C\n0.103408 0.066714 0.483958 Cl\n0.896592 0.933286 0.516042 Cl\n0.052720 0.721125 0.526991 Cl\n0.947280 0.278875 0.473009 Cl\n0.400653 0.562395 0.476098 Cl\n0.599347 0.437605 0.523902 Cl\n0.445716 0.222672 0.538498 Cl\n0.554284 0.777328 0.461502 Cl\n0.431652 0.897945 0.014267 Cl\n0.568348 0.102055 0.985733 Cl\n0.783669 0.949047 0.993662 Cl\n0.216331 0.050953 0.006338 Cl\n0.932345 0.601148 0.006305 Cl\n0.067655 0.398852 0.993695 Cl\n0.280215 0.556513 0.968857 Cl\n0.719785 0.443487 0.031143 Cl\n",
"nsites": 288,
"nelements": 6,
"elements": [
"Si",
"Te",
"H",
"Pd",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Pd-Si-Te",
"density": 1.569475682305679,
"density_atomic": 0.0709820711045198,
"volume": 4057.362591969531,
"volume_molar": 8.484030778888528,
"formula_full": "Si16 Te8 H176 Pd8 C64 Cl16",
"formula_reduced": "Si2TeH22Pd(C4Cl)2",
"formula_anonymous": "ABC2D2E8F22",
"energy": -1444.43306251,
"energy_per_atom": -5.015392578159722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1434.60906251,
"band_gap": 1.7525,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.940000Z",
"spacegroup": 2
},
{
"id": "mp-1201326",
"created_at": "2022-09-04T14:44:02.026290Z",
"structure_string": "Si8 Te4 H88 Pt2 C32 Cl4\n1.0\n3.442701 12.629466 0.000000\n-3.442701 12.629466 0.000000\n0.000000 1.938567 20.873463\nSi Te H Pt C Cl\n8 4 88 2 32 4\ndirect\n0.392227 0.933073 0.358429 Si\n0.066927 0.607773 0.141571 Si\n0.607773 0.066927 0.641571 Si\n0.933073 0.392227 0.858429 Si\n0.395125 0.755873 0.612892 Si\n0.244127 0.604875 0.887108 Si\n0.604875 0.244127 0.387108 Si\n0.755873 0.395125 0.112892 Si\n0.698842 0.626746 0.494063 Te\n0.373254 0.301158 0.005937 Te\n0.301158 0.373254 0.505937 Te\n0.626746 0.698842 0.994063 Te\n0.321034 0.016473 0.474439 H\n0.983527 0.678966 0.025561 H\n0.678966 0.983527 0.525561 H\n0.016473 0.321034 0.974439 H\n0.491604 0.964422 0.439871 H\n0.035578 0.508396 0.060129 H\n0.508396 0.035578 0.560129 H\n0.964422 0.491604 0.939871 H\n0.680224 0.632517 0.620804 H\n0.367483 0.319776 0.879196 H\n0.319776 0.367483 0.379196 H\n0.632517 0.680224 0.120804 H\n0.460163 0.887976 0.592169 H\n0.112024 0.539837 0.907831 H\n0.539837 0.112024 0.407831 H\n0.887976 0.460163 0.092169 H\n0.580397 0.702592 0.268222 H\n0.297408 0.419603 0.231778 H\n0.419603 0.297408 0.731778 H\n0.702592 0.580397 0.768222 H\n0.667281 0.570466 0.342742 H\n0.429534 0.332719 0.157258 H\n0.332719 0.429534 0.657258 H\n0.570466 0.667281 0.842742 H\n0.742607 0.633106 0.314867 H\n0.366894 0.257393 0.185133 H\n0.257393 0.366894 0.685133 H\n0.633106 0.742607 0.814867 H\n0.433613 0.072849 0.304575 H\n0.927151 0.566387 0.195425 H\n0.566387 0.927151 0.695425 H\n0.072849 0.433613 0.804575 H\n0.181902 0.271358 0.334412 H\n0.728642 0.818098 0.165588 H\n0.818098 0.728642 0.665588 H\n0.271358 0.181902 0.834412 H\n0.262769 0.146269 0.263356 H\n0.853731 0.737231 0.236644 H\n0.737231 0.853731 0.736644 H\n0.146269 0.262769 0.763356 H\n0.134520 0.045686 0.314302 H\n0.954314 0.865480 0.185698 H\n0.865480 0.954314 0.685698 H\n0.045686 0.134520 0.814302 H\n0.051168 0.156270 0.389702 H\n0.843730 0.948832 0.110298 H\n0.948832 0.843730 0.610298 H\n0.156270 0.051168 0.889702 H\n0.230726 0.900756 0.385929 H\n0.099244 0.769274 0.114071 H\n0.769274 0.099244 0.614071 H\n0.900756 0.230726 0.885929 H\n0.656889 0.431122 0.674619 H\n0.568878 0.343111 0.825381 H\n0.343111 0.568878 0.325381 H\n0.431122 0.656889 0.174619 H\n0.668198 0.395450 0.592666 H\n0.604550 0.331802 0.907334 H\n0.331802 0.604550 0.407334 H\n0.395450 0.668198 0.092666 H\n0.476549 0.503388 0.644864 H\n0.496612 0.523451 0.855136 H\n0.523451 0.496612 0.355136 H\n0.503388 0.476549 0.144864 H\n0.129117 0.886935 0.563566 H\n0.113065 0.870883 0.936434 H\n0.870883 0.113065 0.436434 H\n0.886935 0.129117 0.063566 H\n0.302771 0.790792 0.504023 H\n0.209208 0.697229 0.995977 H\n0.697229 0.209208 0.495977 H\n0.790791 0.302771 0.004023 H\n0.116546 0.030592 0.537368 H\n0.969408 0.883454 0.962632 H\n0.883454 0.969408 0.462632 H\n0.030592 0.116546 0.037368 H\n0.145042 0.929312 0.700381 H\n0.070688 0.854958 0.799619 H\n0.854958 0.070688 0.299619 H\n0.929312 0.145042 0.200381 H\n0.140888 0.066731 0.675757 H\n0.933269 0.859112 0.824243 H\n0.859112 0.933269 0.324243 H\n0.066731 0.140888 0.175757 H\n0.333779 0.849049 0.726628 H\n0.150951 0.666221 0.773372 H\n0.666221 0.150951 0.273372 H\n0.849049 0.333779 0.226628 H\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.453672 0.915387 0.442232 C\n0.084613 0.546328 0.057768 C\n0.546328 0.084613 0.557768 C\n0.915387 0.453672 0.942232 C\n0.551856 0.740002 0.588599 C\n0.259998 0.448144 0.911401 C\n0.448144 0.259998 0.411401 C\n0.740002 0.551856 0.088599 C\n0.617386 0.685875 0.317410 C\n0.314125 0.382614 0.182590 C\n0.382614 0.314125 0.682590 C\n0.685875 0.617386 0.817410 C\n0.308919 0.125146 0.311232 C\n0.874854 0.691081 0.188768 C\n0.691081 0.874854 0.688768 C\n0.125146 0.308919 0.811232 C\n0.182721 0.016423 0.362965 C\n0.983577 0.817279 0.137035 C\n0.817279 0.983577 0.637035 C\n0.016423 0.182721 0.862965 C\n0.565709 0.496958 0.632971 C\n0.503042 0.434291 0.867029 C\n0.434291 0.503042 0.367029 C\n0.496958 0.565709 0.132971 C\n0.220354 0.876613 0.548279 C\n0.123387 0.779646 0.951721 C\n0.779646 0.123387 0.451721 C\n0.876613 0.220354 0.048279 C\n0.240247 0.915031 0.686069 C\n0.084969 0.759753 0.813931 C\n0.759753 0.084969 0.313931 C\n0.915031 0.240247 0.186069 C\n0.902123 0.677653 0.405729 Cl\n0.322347 0.097877 0.094271 Cl\n0.097877 0.322347 0.594271 Cl\n0.677653 0.902123 0.905729 Cl\n",
"nsites": 138,
"nelements": 6,
"elements": [
"Si",
"Te",
"H",
"Pt",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Pt-Si-Te",
"density": 1.5919000137267088,
"density_atomic": 0.07602742659198161,
"volume": 1815.1344348482057,
"volume_molar": 7.921010916651409,
"formula_full": "Si8 Te4 H88 Pt2 C32 Cl4",
"formula_reduced": "Si4Te2H44Pt(C8Cl)2",
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