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{
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"formula_full": "Sn8 H40 C16 N8 O36 F8",
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},
{
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{
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{
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"structure_string": "Sn4 As4 H48 C16 S4 O6\n1.0\n7.514546 0.000000 0.000000\n1.126081 12.356215 0.000000\n3.580584 4.164416 12.235981\nSn As H C S O\n4 4 48 16 4 6\ndirect\n0.279860 0.518409 0.244193 Sn\n0.720140 0.481591 0.755807 Sn\n0.549232 0.364153 0.077969 Sn\n0.450768 0.635847 0.922031 Sn\n0.466950 0.185995 0.354150 As\n0.533050 0.814005 0.645850 As\n0.059294 0.768286 0.238330 As\n0.940706 0.231714 0.761670 As\n0.046519 0.355292 0.263585 H\n0.953481 0.644708 0.736415 H\n0.971829 0.406273 0.379641 H\n0.028171 0.593727 0.620359 H\n0.926312 0.489990 0.251330 H\n0.073688 0.510010 0.748670 H\n0.459076 0.632550 0.326573 H\n0.540924 0.367450 0.673427 H\n0.381110 0.497841 0.426843 H\n0.618890 0.502159 0.573157 H\n0.586248 0.503724 0.318832 H\n0.413752 0.496276 0.681168 H\n0.235705 0.269075 0.082168 H\n0.764295 0.730925 0.917832 H\n0.423137 0.245811 0.975175 H\n0.576863 0.754189 0.024825 H\n0.407293 0.160937 0.115410 H\n0.592707 0.839063 0.884590 H\n0.871251 0.414148 0.106603 H\n0.128749 0.585852 0.893397 H\n0.871044 0.268634 0.108062 H\n0.128956 0.731366 0.891938 H\n0.912107 0.383923 0.979744 H\n0.087893 0.616077 0.020256 H\n0.163278 0.116475 0.352782 H\n0.836722 0.883525 0.647218 H\n0.234452 0.036520 0.475255 H\n0.765548 0.963480 0.524745 H\n0.133020 0.175543 0.463414 H\n0.866980 0.824457 0.536586 H\n0.436004 0.274128 0.503075 H\n0.563996 0.725872 0.496925 H\n0.542518 0.135733 0.533215 H\n0.457482 0.864267 0.466785 H\n0.677138 0.257765 0.436410 H\n0.322862 0.742235 0.563590 H\n0.239511 0.949720 0.122389 H\n0.760489 0.050280 0.877611 H\n0.091408 0.962269 0.248104 H\n0.908592 0.037731 0.751896 H\n0.306935 0.885974 0.249076 H\n0.693065 0.114026 0.750924 H\n0.794765 0.742950 0.165647 H\n0.205235 0.257050 0.834353 H\n0.771120 0.872542 0.200869 H\n0.228880 0.127458 0.799131 H\n0.929010 0.867225 0.074845 H\n0.070990 0.132775 0.925155 H\n0.023318 0.430659 0.290552 C\n0.976682 0.569341 0.709448 C\n0.449552 0.540828 0.340883 C\n0.550448 0.459172 0.659117 C\n0.381360 0.245052 0.060084 C\n0.618640 0.754948 0.939916 C\n0.838901 0.357579 0.066337 C\n0.161099 0.642421 0.933663 C\n0.219131 0.121938 0.418358 C\n0.780869 0.878062 0.581642 C\n0.540100 0.218729 0.469670 C\n0.459900 0.781271 0.530330 C\n0.191208 0.907542 0.210783 C\n0.808792 0.092458 0.789217 C\n0.866253 0.818384 0.160254 C\n0.133747 0.181616 0.839746 C\n0.653661 0.075582 0.287302 S\n0.346339 0.924418 0.712698 S\n0.959434 0.676410 0.404600 S\n0.040566 0.323590 0.595400 S\n0.442686 0.320862 0.256927 O\n0.557314 0.679138 0.743073 O\n0.213929 0.689000 0.165664 O\n0.786071 0.311000 0.834336 O\n0.423130 0.514850 0.092580 O\n0.576870 0.485150 0.907420 O\n",
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{
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{
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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
}
]
}