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{
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{
"id": "mp-1202599",
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"structure_string": "K24 Rh8 Cl48 O8\n1.0\n12.426190 0.000000 0.000000\n0.000000 12.601339 0.000000\n0.000000 0.000000 15.565229\nK Rh Cl O\n24 8 48 8\ndirect\n0.883936 0.108949 0.925423 K\n0.383936 0.391051 0.574577 K\n0.116064 0.608949 0.574577 K\n0.616064 0.891051 0.925423 K\n0.116064 0.891051 0.074577 K\n0.616064 0.608949 0.425423 K\n0.883936 0.391051 0.425423 K\n0.383936 0.108949 0.074577 K\n0.735494 0.265375 0.664479 K\n0.235494 0.234625 0.835521 K\n0.264506 0.765375 0.835521 K\n0.764506 0.734625 0.664479 K\n0.264506 0.734625 0.335521 K\n0.764506 0.765375 0.164479 K\n0.735494 0.234625 0.164479 K\n0.235494 0.265375 0.335521 K\n0.973540 0.466066 0.840235 K\n0.473540 0.033934 0.659765 K\n0.026460 0.966066 0.659765 K\n0.526460 0.533934 0.840235 K\n0.026460 0.533934 0.159765 K\n0.526460 0.966066 0.340235 K\n0.973540 0.033934 0.340235 K\n0.473540 0.466066 0.159765 K\n0.557920 0.215356 0.871262 Rh\n0.057920 0.284644 0.628738 Rh\n0.442080 0.715356 0.628738 Rh\n0.942080 0.784644 0.871262 Rh\n0.442080 0.784644 0.128738 Rh\n0.942080 0.715356 0.371262 Rh\n0.557920 0.284644 0.371262 Rh\n0.057920 0.215356 0.128738 Rh\n0.695709 0.345399 0.867354 Cl\n0.195709 0.154601 0.632646 Cl\n0.304291 0.845399 0.632646 Cl\n0.804291 0.654601 0.867354 Cl\n0.304291 0.654601 0.132646 Cl\n0.804291 0.845399 0.367354 Cl\n0.695709 0.154601 0.367354 Cl\n0.195709 0.345399 0.132646 Cl\n0.423171 0.079068 0.871302 Cl\n0.923171 0.420932 0.628698 Cl\n0.576829 0.579068 0.628698 Cl\n0.076829 0.920932 0.871302 Cl\n0.576829 0.920932 0.128698 Cl\n0.076829 0.579068 0.371302 Cl\n0.423171 0.420932 0.371302 Cl\n0.923171 0.079068 0.128698 Cl\n0.481103 0.285936 0.743506 Cl\n0.981103 0.214064 0.756494 Cl\n0.518897 0.785936 0.756494 Cl\n0.018897 0.714064 0.743506 Cl\n0.518897 0.714064 0.256494 Cl\n0.018897 0.785936 0.243506 Cl\n0.481103 0.214064 0.243506 Cl\n0.981103 0.285936 0.256494 Cl\n0.633748 0.141370 0.996399 Cl\n0.133748 0.358630 0.503601 Cl\n0.366252 0.641370 0.503601 Cl\n0.866252 0.858630 0.996399 Cl\n0.366252 0.858630 0.003601 Cl\n0.866252 0.641370 0.496399 Cl\n0.633748 0.358630 0.496399 Cl\n0.133748 0.141370 0.003601 Cl\n0.667232 0.097653 0.791951 Cl\n0.167232 0.402347 0.708049 Cl\n0.332768 0.597653 0.708049 Cl\n0.832768 0.902347 0.791951 Cl\n0.332768 0.902347 0.208049 Cl\n0.832768 0.597653 0.291951 Cl\n0.667232 0.402347 0.291951 Cl\n0.167232 0.097653 0.208049 Cl\n0.444737 0.325412 0.953932 Cl\n0.944737 0.174588 0.546068 Cl\n0.555263 0.825412 0.546068 Cl\n0.055263 0.674588 0.953932 Cl\n0.555263 0.674588 0.046068 Cl\n0.055263 0.825412 0.453932 Cl\n0.444737 0.174588 0.453932 Cl\n0.944737 0.325412 0.046068 Cl\n0.666795 0.085756 0.571182 O\n0.166795 0.414244 0.928818 O\n0.333205 0.585756 0.928818 O\n0.833205 0.914244 0.571182 O\n0.333205 0.914244 0.428818 O\n0.833205 0.585756 0.071182 O\n0.666795 0.414244 0.071182 O\n0.166795 0.085756 0.428818 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"K",
"Rh",
"Cl",
"O"
],
"chemical_system": "Cl-K-O-Rh",
"density": 2.4467844454206578,
"density_atomic": 0.036105425936047035,
"volume": 2437.306795822683,
"volume_molar": 16.679323408805427,
"formula_full": "K24 Rh8 Cl48 O8",
"formula_reduced": "K3RhCl6O",
"formula_anonymous": "ABC3D6",
"energy": -337.42724231,
"energy_per_atom": -3.8344004807954546,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:10.328000Z",
"spacegroup": 60
},
{
"id": "mp-667369",
"created_at": "2022-09-04T14:48:09.132812Z",
"structure_string": "Ca16 Zr40 Ti16 O128\n1.0\n10.251994 0.000000 0.000000\n0.000000 15.409310 0.000000\n0.000000 0.000000 15.421208\nCa Zr Ti O\n16 40 16 128\ndirect\n0.126340 0.581511 0.332108 Ca\n0.626340 0.418489 0.167892 Ca\n0.876164 0.583134 0.167442 Ca\n0.876164 0.083134 0.332558 Ca\n0.623836 0.583134 0.667442 Ca\n0.623836 0.083134 0.832558 Ca\n0.373660 0.581511 0.832108 Ca\n0.126340 0.081511 0.167892 Ca\n0.123836 0.916866 0.667442 Ca\n0.373660 0.081511 0.667892 Ca\n0.626340 0.918489 0.332108 Ca\n0.376164 0.416866 0.332558 Ca\n0.376164 0.916866 0.167442 Ca\n0.873660 0.418489 0.667892 Ca\n0.873660 0.918489 0.832108 Ca\n0.123836 0.416866 0.832558 Ca\n0.392986 0.410238 0.980012 Zr\n0.387998 0.586789 0.482335 Zr\n0.356016 0.230663 0.839840 Zr\n0.607014 0.589762 0.019988 Zr\n0.637590 0.231059 0.663411 Zr\n0.125217 0.765277 0.483324 Zr\n0.625217 0.734723 0.483324 Zr\n0.107014 0.910238 0.019988 Zr\n0.874783 0.234723 0.516676 Zr\n0.356016 0.730663 0.660160 Zr\n0.612002 0.413211 0.517665 Zr\n0.887998 0.913211 0.482335 Zr\n0.143984 0.730663 0.160160 Zr\n0.387998 0.086789 0.017665 Zr\n0.374783 0.265277 0.516676 Zr\n0.856016 0.769337 0.660160 Zr\n0.887998 0.413211 0.017665 Zr\n0.874783 0.734723 0.983324 Zr\n0.612002 0.913211 0.982335 Zr\n0.137590 0.768941 0.836589 Zr\n0.112002 0.586789 0.982335 Zr\n0.107014 0.410238 0.480012 Zr\n0.892986 0.089762 0.980012 Zr\n0.392986 0.910238 0.519988 Zr\n0.137590 0.268941 0.663411 Zr\n0.862410 0.731059 0.336589 Zr\n0.374783 0.765277 0.983324 Zr\n0.362410 0.268941 0.163411 Zr\n0.362410 0.768941 0.336589 Zr\n0.637590 0.731059 0.836589 Zr\n0.643984 0.269337 0.339840 Zr\n0.125217 0.265277 0.016676 Zr\n0.607014 0.089762 0.480012 Zr\n0.862410 0.231059 0.163411 Zr\n0.143984 0.230663 0.339840 Zr\n0.643984 0.769337 0.160160 Zr\n0.625217 0.234723 0.016676 Zr\n0.892986 0.589762 0.519988 Zr\n0.856016 0.269337 0.839840 Zr\n0.112002 0.086789 0.517665 Zr\n0.876798 0.914453 0.163708 Ti\n0.123202 0.585547 0.663708 Ti\n0.376798 0.585547 0.163708 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0.933016 O\n0.506902 0.664887 0.117078 O\n0.752105 0.500448 0.287205 O\n0.749664 0.501399 0.070585 O\n0.992737 0.829482 0.566318 O\n0.249664 0.498601 0.429415 O\n0.252798 0.132391 0.915803 O\n0.507263 0.829482 0.066318 O\n0.004228 0.330070 0.566984 O\n0.999294 0.037231 0.749476 O\n0.495772 0.330070 0.066984 O\n0.502864 0.820627 0.249686 O\n0.258195 0.682529 0.418625 O\n0.006902 0.335113 0.382922 O\n0.000706 0.462769 0.249476 O\n0.002864 0.179373 0.250314 O\n0.253337 0.315444 0.921545 O\n0.044995 0.492525 0.078022 O\n0.758195 0.317471 0.081375 O\n0.006902 0.835113 0.117078 O\n0.002864 0.679373 0.249686 O\n0.741805 0.317471 0.581375 O\n0.497136 0.179373 0.750314 O\n0.708773 0.171662 0.243469 O\n0.252105 0.999552 0.287205 O\n0.496447 0.831497 0.889324 O\n0.252105 0.499552 0.212795 O\n0.749664 0.001399 0.429415 O\n0.003553 0.831497 0.389324 O\n0.992737 0.329482 0.933682 O\n0.456416 0.005846 0.421905 O\n0.497136 0.679373 0.749686 O\n0.493098 0.335113 0.882922 O\n0.043584 0.505846 0.578095 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"updated_at": "2021-11-28T01:38:27.048000Z",
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},
{
"id": "mp-1245300",
"created_at": "2022-09-04T14:45:55.907977Z",
"structure_string": "Zn50 S50\n1.0\n14.173540 -0.125180 -1.117208\n-0.175867 12.720297 -0.625824\n-1.084199 -0.656138 13.630654\nZn S\n50 50\ndirect\n0.764807 0.884174 0.145733 Zn\n0.500243 0.362760 0.471527 Zn\n0.389913 0.045494 0.535395 Zn\n0.993628 0.493445 0.989219 Zn\n0.218430 0.188847 0.558545 Zn\n0.857652 0.674510 0.922367 Zn\n0.749514 0.501559 0.060077 Zn\n0.123691 0.669455 0.446565 Zn\n0.915639 0.580096 0.501708 Zn\n0.186402 0.324559 0.009273 Zn\n0.341328 0.051378 0.276736 Zn\n0.250035 0.579452 0.101231 Zn\n0.570831 0.915019 0.277260 Zn\n0.896560 0.064747 0.211309 Zn\n0.990728 0.100853 0.772602 Zn\n0.381238 0.739145 0.545795 Zn\n0.175329 0.950609 0.722106 Zn\n0.511089 0.550416 0.709750 Zn\n0.875393 0.235808 0.017479 Zn\n0.773270 0.989197 0.946796 Zn\n0.991995 0.083408 0.478712 Zn\n0.897107 0.742716 0.344916 Zn\n0.308988 0.648258 0.905156 Zn\n0.550010 0.170215 0.960042 Zn\n0.557745 0.880030 0.965603 Zn\n0.902255 0.265847 0.537890 Zn\n0.701120 0.148805 0.169457 Zn\n0.025186 0.642462 0.194248 Zn\n0.246953 0.634475 0.715824 Zn\n0.800465 0.014799 0.624608 Zn\n0.089599 0.013335 0.007427 Zn\n0.784815 0.864993 0.717720 Zn\n0.793285 0.567168 0.695538 Zn\n0.408031 0.299111 0.160807 Zn\n0.271650 0.461743 0.543377 Zn\n0.452526 0.441383 0.956679 Zn\n0.533367 0.483149 0.318549 Zn\n0.186537 0.511348 0.827147 Zn\n0.342451 0.974988 0.729323 Zn\n0.733585 0.179209 0.771885 Zn\n0.031500 0.422144 0.613298 Zn\n0.185789 0.878681 0.077471 Zn\n0.033417 0.314789 0.435335 Zn\n0.985639 0.785303 0.650170 Zn\n0.147441 0.951945 0.327068 Zn\n0.676340 0.623432 0.170403 Zn\n0.488357 0.254770 0.717189 Zn\n0.565359 0.991084 0.751804 Zn\n0.239163 0.455773 0.315187 Zn\n0.569745 0.206138 0.302157 Zn\n0.287057 0.732550 0.049726 S\n0.867816 0.452795 0.595438 S\n0.998576 0.673721 0.026077 S\n0.669815 0.518009 0.772702 S\n0.475470 0.615491 0.920708 S\n0.846878 0.229742 0.179637 S\n0.470248 0.010313 0.883534 S\n0.820604 0.096567 0.469660 S\n0.852172 0.405252 0.974012 S\n0.701324 0.612273 0.910208 S\n0.192787 0.332927 0.421542 S\n0.402808 0.679984 0.702288 S\n0.537931 0.324275 0.880255 S\n0.722993 0.156649 0.933310 S\n0.751801 0.778537 0.259852 S\n0.326030 0.139549 0.129601 S\n0.141088 0.505864 0.179417 S\n0.566032 0.256218 0.133625 S\n0.990136 0.141312 0.941370 S\n0.437942 0.401046 0.610128 S\n0.280415 0.609175 0.448448 S\n0.089797 0.402801 0.891342 S\n0.449547 0.902489 0.603493 S\n0.092927 0.114265 0.623084 S\n0.184216 0.183440 0.097468 S\n0.866421 0.192010 0.692029 S\n0.336867 0.421109 0.052387 S\n0.595253 0.644664 0.322126 S\n0.187977 0.413843 0.670097 S\n0.394101 0.389072 0.317460 S\n0.108185 0.675127 0.615456 S\n0.905283 0.556851 0.268613 S\n0.264250 0.081638 0.424964 S\n0.502178 0.063083 0.353681 S\n0.057703 0.779367 0.330864 S\n0.350087 0.155462 0.676615 S\n0.262190 0.888133 0.242902 S\n0.537876 0.723817 0.039108 S\n0.867727 0.746796 0.510317 S\n0.598844 0.132871 0.663229 S\n0.623123 0.974700 0.126528 S\n0.875896 0.715858 0.762228 S\n0.883308 0.935624 0.069833 S\n0.031992 0.079924 0.326109 S\n0.006788 0.509712 0.385280 S\n0.756624 0.046544 0.323361 S\n0.671783 0.875269 0.832110 S\n0.030389 0.923687 0.770597 S\n0.494988 0.762254 0.312238 S\n0.632434 0.358725 0.400206 S\n",
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"elements": [
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"spacegroup": 1
},
{
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0.599481 0.967427 H\n0.951824 0.659135 0.688537 H\n0.451824 0.840865 0.811463 H\n0.048176 0.340865 0.311463 H\n0.548176 0.159135 0.188537 H\n0.977014 0.456490 0.727170 H\n0.477014 0.043510 0.772830 H\n0.022986 0.543510 0.272830 H\n0.522986 0.956490 0.227170 H\n0.050373 0.339540 0.628555 H\n0.550373 0.160460 0.871445 H\n0.949627 0.660460 0.371445 H\n0.449627 0.839540 0.128555 H\n0.089344 0.478110 0.539045 H\n0.589344 0.021890 0.960955 H\n0.910656 0.521890 0.460955 H\n0.410656 0.978110 0.039045 H\n0.006143 0.832321 0.565616 H\n0.506143 0.667679 0.934384 H\n0.993857 0.167679 0.434384 H\n0.493857 0.332321 0.065616 H\n0.058922 0.741954 0.497021 H\n0.558922 0.758046 0.002979 H\n0.941078 0.258046 0.502979 H\n0.441078 0.241954 0.997021 H\n0.939454 0.092152 0.009682 H\n0.439454 0.407848 0.490318 H\n0.060546 0.907848 0.990318 H\n0.560546 0.592152 0.509682 H\n0.972124 0.973431 0.111775 H\n0.472124 0.526569 0.388225 H\n0.027876 0.026569 0.888225 H\n0.527876 0.473431 0.611775 H\n0.817182 0.787353 0.191675 H\n0.317182 0.712647 0.308325 H\n0.182818 0.212647 0.808325 H\n0.682818 0.287353 0.691675 H\n0.891237 0.871030 0.226485 H\n0.391237 0.628970 0.273515 H\n0.108763 0.128970 0.773515 H\n0.608763 0.371030 0.726485 H\n0.831473 0.012784 0.962366 H\n0.331473 0.487216 0.537634 H\n0.168527 0.987216 0.037634 H\n0.668527 0.512784 0.462366 H\n0.771718 0.940468 0.048631 H\n0.271718 0.559532 0.451369 H\n0.228282 0.059532 0.951369 H\n0.728282 0.440468 0.548631 H\n0.166748 0.411182 0.986557 H\n0.666748 0.088818 0.513443 H\n0.833252 0.588818 0.013443 H\n0.333252 0.911182 0.486557 H\n0.217408 0.504511 0.894313 H\n0.717408 0.995489 0.605687 H\n0.782592 0.495489 0.105687 H\n0.282592 0.004511 0.394313 H\n0.169522 0.699510 0.778409 H\n0.669522 0.800490 0.721591 H\n0.830478 0.300490 0.221591 H\n0.330478 0.199510 0.278409 H\n0.082371 0.732075 0.768676 H\n0.582371 0.767925 0.731324 H\n0.917629 0.267925 0.231324 H\n0.417629 0.232075 0.268676 H\n0.051992 0.434162 0.977537 H\n0.551992 0.065838 0.522463 H\n0.948008 0.565838 0.022463 H\n0.448008 0.934162 0.477537 H\n0.012666 0.593569 0.896452 H\n0.512666 0.906431 0.603548 H\n0.987334 0.406431 0.103548 H\n0.487334 0.093569 0.396452 H\n0.759953 0.003472 0.368159 C\n0.259953 0.496528 0.131841 C\n0.240047 0.996528 0.631841 C\n0.740047 0.503472 0.868159 C\n0.024779 0.585275 0.611896 C\n0.524779 0.914725 0.888104 C\n0.975221 0.414725 0.388104 C\n0.475221 0.085275 0.111896 C\n0.869597 0.951343 0.091877 C\n0.369597 0.548657 0.408123 C\n0.130403 0.048657 0.908123 C\n0.630403 0.451343 0.591877 C\n0.116034 0.566062 0.883888 C\n0.616034 0.933938 0.616112 C\n0.883966 0.433938 0.116112 C\n0.383966 0.066062 0.383888 C\n0.252119 0.963103 0.201151 Br\n0.752119 0.536897 0.298849 Br\n0.747881 0.036897 0.798849 Br\n0.247881 0.463103 0.701151 Br\n0.977641 0.949949 0.325126 Br\n0.477641 0.550051 0.174874 Br\n0.022359 0.050051 0.674874 Br\n0.522359 0.449949 0.825126 Br\n0.091061 0.244977 0.127554 Br\n0.591061 0.255023 0.372446 Br\n0.908939 0.755023 0.872446 Br\n0.408939 0.744977 0.627554 Br\n0.155789 0.662021 0.401817 Br\n0.655789 0.837979 0.098183 Br\n0.844211 0.337979 0.598183 Br\n0.344211 0.162021 0.901817 Br\n0.076455 0.757053 0.148646 Br\n0.576455 0.742947 0.351354 Br\n0.923545 0.242947 0.851354 Br\n0.423545 0.257053 0.648646 Br\n0.148019 0.142376 0.385713 Br\n0.648019 0.357624 0.114287 Br\n0.851981 0.857624 0.614287 Br\n0.351981 0.642376 0.885713 Br\n0.784166 0.852866 0.402903 N\n0.284166 0.647134 0.097097 N\n0.215834 0.147134 0.597097 N\n0.715834 0.352866 0.902903 N\n0.725268 0.037089 0.290049 N\n0.225268 0.462911 0.209951 N\n0.274732 0.962911 0.709951 N\n0.774732 0.537089 0.790049 N\n0.772683 0.124124 0.410998 N\n0.272683 0.375876 0.089002 N\n0.227317 0.875876 0.589002 N\n0.727317 0.624124 0.910998 N\n0.986789 0.569776 0.686817 N\n0.486789 0.930224 0.813183 N\n0.013211 0.430224 0.313183 N\n0.513211 0.069776 0.186817 N\n0.061500 0.458637 0.597228 N\n0.561500 0.041363 0.902772 N\n0.938500 0.541363 0.402772 N\n0.438500 0.958637 0.097228 N\n0.028780 0.730563 0.552821 N\n0.528780 0.769437 0.947179 N\n0.971220 0.269437 0.447179 N\n0.471220 0.230563 0.052821 N\n0.931361 0.015779 0.071614 N\n0.431361 0.484221 0.428386 N\n0.068639 0.984221 0.928386 N\n0.568639 0.515779 0.571614 N\n0.857051 0.866319 0.176418 N\n0.357051 0.633681 0.323582 N\n0.142949 0.133681 0.823582 N\n0.642949 0.366319 0.676418 N\n0.820343 0.974989 0.029516 N\n0.320343 0.525011 0.470484 N\n0.179657 0.025011 0.970484 N\n0.679657 0.474989 0.529516 N\n0.171325 0.491884 0.925405 N\n0.671325 0.008116 0.574595 N\n0.828675 0.508116 0.074595 N\n0.328675 0.991884 0.425405 N\n0.122625 0.676606 0.805326 N\n0.622625 0.823394 0.694674 N\n0.877375 0.323394 0.194674 N\n0.377375 0.176606 0.305326 N\n0.055337 0.529432 0.922079 N\n0.555337 0.970568 0.577921 N\n0.944663 0.470568 0.077921 N\n0.444663 0.029432 0.422079 N\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-H-N",
"density": 2.270850474333187,
"density_atomic": 0.07723894423461468,
"volume": 2434.005304745578,
"volume_molar": 7.796767316896046,
"formula_full": "Cd4 H96 C16 Br24 N48",
"formula_reduced": "CdH24C4(BrN2)6",
"formula_anonymous": "AB4C6D12E24",
"energy": -1023.49105344,
"energy_per_atom": -5.444101348085106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -993.34705344,
"band_gap": 3.4789,
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"is_magnetic": false,
"total_magnetization": 0.0161922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.893000Z",
"spacegroup": 14
},
{
"id": "mp-557236",
"created_at": "2022-09-04T14:40:54.048303Z",
"structure_string": "Te8 As8 Se32 S4 O8 F48\n1.0\n8.829294 0.000000 0.000000\n0.000000 7.484480 0.000000\n0.000000 1.017741 36.829252\nTe As Se S O F\n8 8 32 4 8 48\ndirect\n0.461589 0.152534 0.685598 Te\n0.961589 0.847466 0.814402 Te\n0.038411 0.152534 0.185598 Te\n0.329377 0.303600 0.072561 Te\n0.170623 0.303600 0.572561 Te\n0.829377 0.696400 0.427439 Te\n0.670623 0.696400 0.927439 Te\n0.538411 0.847466 0.314402 Te\n0.121243 0.223720 0.454358 As\n0.878757 0.776280 0.545642 As\n0.256851 0.395292 0.292587 As\n0.743149 0.604708 0.707413 As\n0.756851 0.604708 0.207413 As\n0.243149 0.395292 0.792587 As\n0.378757 0.223720 0.954358 As\n0.621243 0.776280 0.045642 As\n0.753208 0.078948 0.298307 Se\n0.034737 0.102218 0.703816 Se\n0.057414 0.662147 0.382877 Se\n0.227454 0.991840 0.097821 Se\n0.942586 0.337853 0.617123 Se\n0.442586 0.662147 0.882877 Se\n0.786834 0.572218 0.831806 Se\n0.253208 0.921052 0.201693 Se\n0.465263 0.102218 0.203816 Se\n0.633523 0.509658 0.390317 Se\n0.417361 0.939439 0.853796 Se\n0.011451 0.938188 0.881237 Se\n0.965263 0.897782 0.296184 Se\n0.713166 0.572218 0.331806 Se\n0.488549 0.938188 0.381237 Se\n0.511451 0.061812 0.618763 Se\n0.272546 0.991840 0.597821 Se\n0.727454 0.008160 0.402179 Se\n0.746792 0.078948 0.798307 Se\n0.286834 0.427782 0.668194 Se\n0.133523 0.490342 0.109683 Se\n0.557414 0.337853 0.117123 Se\n0.534737 0.897782 0.796184 Se\n0.582639 0.060561 0.146204 Se\n0.246792 0.921052 0.701693 Se\n0.213166 0.427782 0.168194 Se\n0.866477 0.509658 0.890317 Se\n0.772546 0.008160 0.902179 Se\n0.366477 0.490342 0.609683 Se\n0.917361 0.060561 0.646204 Se\n0.988549 0.061812 0.118763 Se\n0.082639 0.939439 0.353796 Se\n0.352253 0.729806 0.491846 S\n0.647747 0.270194 0.508154 S\n0.852253 0.270194 0.008154 S\n0.147747 0.729806 0.991846 S\n0.615347 0.359758 0.473552 O\n0.022203 0.755877 0.966783 O\n0.115347 0.640242 0.026448 O\n0.522203 0.244123 0.533217 O\n0.384653 0.640242 0.526448 O\n0.477797 0.755877 0.466783 O\n0.977797 0.244123 0.033217 O\n0.884653 0.359758 0.973552 O\n0.932011 0.553935 0.228345 F\n0.327962 0.177945 0.304979 F\n0.067989 0.446065 0.771655 F\n0.738202 0.808020 0.579105 F\n0.761798 0.808020 0.079105 F\n0.261798 0.191980 0.420895 F\n0.521093 0.255796 0.987218 F\n0.189094 0.308867 0.250767 F\n0.672038 0.822055 0.695021 F\n0.189579 0.611519 0.280054 F\n0.194154 0.440081 0.462417 F\n0.502643 0.320383 0.920403 F\n0.675726 0.520308 0.665620 F\n0.081599 0.340511 0.313392 F\n0.543948 0.990722 0.055440 F\n0.021093 0.744204 0.512782 F\n0.310421 0.611519 0.780054 F\n0.810421 0.388481 0.719946 F\n0.305846 0.440081 0.962417 F\n0.689094 0.691133 0.249233 F\n0.497357 0.679617 0.079597 F\n0.567989 0.553935 0.728345 F\n0.978907 0.255796 0.487218 F\n0.175726 0.479692 0.834380 F\n0.810906 0.691133 0.749233 F\n0.259462 0.127233 0.988165 F\n0.740538 0.872767 0.011835 F\n0.694154 0.559919 0.037583 F\n0.918401 0.659489 0.686608 F\n0.310906 0.308867 0.750767 F\n0.956052 0.990722 0.555440 F\n0.997357 0.320383 0.420403 F\n0.581599 0.659489 0.186608 F\n0.240538 0.127233 0.488165 F\n0.238202 0.191980 0.920895 F\n0.172038 0.177945 0.804979 F\n0.324274 0.479692 0.334380 F\n0.478907 0.744204 0.012782 F\n0.805846 0.559919 0.537583 F\n0.827962 0.822055 0.195021 F\n0.418401 0.340511 0.813392 F\n0.002643 0.679617 0.579597 F\n0.759462 0.872767 0.511835 F\n0.456052 0.009278 0.944560 F\n0.043948 0.009278 0.444560 F\n0.432011 0.446065 0.271655 F\n0.689579 0.388481 0.219946 F\n0.824274 0.520308 0.165620 F\n",
"nsites": 108,
"nelements": 6,
"elements": [
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"Se",
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"O",
"F"
],
"chemical_system": "As-F-O-S-Se-Te",
"density": 3.6264165470734024,
"density_atomic": 0.04437549867531756,
"volume": 2433.77546673231,
"volume_molar": 13.570868924904325,
"formula_full": "Te8 As8 Se32 S4 O8 F48",
"formula_reduced": "Te2As2Se8S(OF6)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -501.17592967,
"energy_per_atom": -4.640517867314815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.39992967,
"band_gap": 1.1774,
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"is_magnetic": false,
"total_magnetization": 0.0907758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.392000Z",
"spacegroup": 14
}
]
}