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{
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{
"id": "mp-1147606",
"created_at": "2022-09-04T14:47:40.842114Z",
"structure_string": "Li12 Zn6 P8 S32\n1.0\n9.289602 0.000000 0.000000\n0.000000 11.591576 0.000000\n0.000000 0.014743 11.596366\nLi Zn P S\n12 6 8 32\ndirect\n0.751425 0.377748 0.880128 Li\n0.251425 0.622252 0.119872 Li\n0.500462 0.123417 0.875663 Li\n0.498417 0.126140 0.373439 Li\n0.498628 0.626644 0.873416 Li\n0.502575 0.623157 0.377198 Li\n0.998417 0.873860 0.626561 Li\n0.000462 0.876583 0.124337 Li\n0.002575 0.376843 0.622802 Li\n0.998628 0.373356 0.126584 Li\n0.000318 0.626596 0.872784 Li\n0.500318 0.373404 0.127216 Li\n0.006579 0.123455 0.877716 Zn\n0.000021 0.126491 0.374043 Zn\n0.993948 0.625407 0.376442 Zn\n0.500021 0.873509 0.625957 Zn\n0.506579 0.876545 0.122284 Zn\n0.493948 0.374593 0.623558 Zn\n0.747366 0.125756 0.624828 P\n0.753328 0.124444 0.120361 P\n0.752392 0.628932 0.625068 P\n0.746724 0.621168 0.129062 P\n0.253328 0.875556 0.879639 P\n0.247366 0.874244 0.375172 P\n0.246724 0.378832 0.870938 P\n0.252392 0.371068 0.374932 P\n0.862317 0.730737 0.733879 S\n0.870948 0.728711 0.232203 S\n0.870044 0.228771 0.736242 S\n0.864738 0.228582 0.234085 S\n0.865859 0.023081 0.515664 S\n0.869043 0.018026 0.012557 S\n0.861391 0.520487 0.513699 S\n0.869545 0.520913 0.019069 S\n0.137185 0.984429 0.773269 S\n0.134519 0.985638 0.270760 S\n0.128549 0.482221 0.767952 S\n0.130925 0.485841 0.272000 S\n0.135109 0.762322 0.479337 S\n0.133383 0.767224 0.981389 S\n0.129057 0.266196 0.479522 S\n0.135207 0.266188 0.978903 S\n0.365859 0.976919 0.484336 S\n0.369043 0.981974 0.987443 S\n0.361391 0.479513 0.486301 S\n0.369545 0.479087 0.980931 S\n0.364738 0.771418 0.765915 S\n0.370044 0.771229 0.263758 S\n0.370948 0.271289 0.767797 S\n0.362317 0.269263 0.266121 S\n0.629057 0.733804 0.520478 S\n0.635207 0.733812 0.021097 S\n0.635109 0.237678 0.520663 S\n0.633383 0.232776 0.018611 S\n0.634519 0.014362 0.729240 S\n0.637185 0.015571 0.226731 S\n0.630925 0.514159 0.728000 S\n0.628549 0.517779 0.232048 S\n",
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"formula_full": "Li12 Zn6 P8 S32",
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"updated_at": "2021-11-28T01:38:15.917000Z",
"spacegroup": 4
},
{
"id": "mp-1147605",
"created_at": "2022-09-04T14:42:18.624541Z",
"structure_string": "Li12 Zn6 P8 S32\n1.0\n9.243882 0.000000 0.000000\n0.000000 5.796051 0.000000\n0.000000 0.024460 23.150622\nLi Zn P S\n12 6 8 32\ndirect\n0.251808 0.248416 0.560471 Li\n0.751808 0.751584 0.439529 Li\n0.999019 0.748759 0.812928 Li\n0.999932 0.749998 0.062514 Li\n0.499932 0.250002 0.937486 Li\n0.003230 0.750388 0.312244 Li\n0.499019 0.251241 0.187072 Li\n0.998023 0.750917 0.562311 Li\n0.498023 0.249083 0.437689 Li\n0.503230 0.249612 0.687756 Li\n0.003798 0.251797 0.437094 Li\n0.503798 0.748203 0.562906 Li\n0.994353 0.245892 0.687759 Zn\n0.000002 0.249981 0.937493 Zn\n0.500396 0.750272 0.812526 Zn\n0.000396 0.249728 0.187474 Zn\n0.500002 0.750019 0.062507 Zn\n0.494353 0.754108 0.312241 Zn\n0.250723 0.757856 0.687640 P\n0.249996 0.749991 0.937488 P\n0.749873 0.249661 0.812537 P\n0.249873 0.750339 0.187463 P\n0.749996 0.250009 0.062512 P\n0.248889 0.742520 0.437574 P\n0.750723 0.242144 0.312360 P\n0.748889 0.257480 0.562426 P\n0.365016 0.544841 0.742317 S\n0.364729 0.541007 0.993218 S\n0.864628 0.041000 0.868353 S\n0.364343 0.540732 0.242998 S\n0.864615 0.041050 0.118263 S\n0.373801 0.538650 0.491068 S\n0.869105 0.039316 0.366632 S\n0.870701 0.042495 0.615630 S\n0.135419 0.527177 0.885235 S\n0.135117 0.527450 0.135235 S\n0.635368 0.027319 0.010225 S\n0.129607 0.539290 0.385241 S\n0.630155 0.030455 0.259872 S\n0.130344 0.530843 0.635863 S\n0.631261 0.037489 0.510195 S\n0.635747 0.026976 0.760320 S\n0.369105 0.960684 0.633368 S\n0.364615 0.958950 0.881737 S\n0.864343 0.459268 0.757002 S\n0.364628 0.959000 0.131647 S\n0.864729 0.458993 0.006782 S\n0.370701 0.957505 0.384370 S\n0.865016 0.455159 0.257683 S\n0.873801 0.461350 0.508932 S\n0.130155 0.969545 0.740128 S\n0.135368 0.972681 0.989775 S\n0.635117 0.472550 0.864765 S\n0.135747 0.973024 0.239680 S\n0.635419 0.472823 0.114765 S\n0.131261 0.962511 0.489805 S\n0.630344 0.469157 0.364137 S\n0.629607 0.460710 0.614759 S\n",
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"elements": [
"Li",
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"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.342300482001296,
"density_atomic": 0.046760456081374066,
"volume": 1240.3642919792424,
"volume_molar": 12.878704068925408,
"formula_full": "Li12 Zn6 P8 S32",
"formula_reduced": "Li6Zn3(PS4)4",
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"updated_at": "2021-11-28T01:35:40.930000Z",
"spacegroup": 4
},
{
"id": "mp-1147604",
"created_at": "2022-09-04T14:42:19.709200Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.308770 0.000000 0.000000\n-0.006673 11.600061 0.000000\n-0.010788 -0.015595 23.159033\nLi Zn P S\n24 12 16 64\ndirect\n0.750207 0.990660 0.875684 Li\n0.256781 0.758681 0.746062 Li\n0.242038 0.242067 0.749495 Li\n0.247278 0.756879 0.997385 Li\n0.501468 0.499413 0.250324 Li\n0.504390 0.996867 0.252173 Li\n0.502802 0.501081 0.500333 Li\n0.503843 0.999244 0.498269 Li\n0.006601 0.752187 0.374228 Li\n0.002138 0.249726 0.375219 Li\n0.507741 0.503346 0.751002 Li\n0.510785 0.001790 0.745619 Li\n0.998011 0.754406 0.622422 Li\n0.986436 0.249612 0.622758 Li\n0.499373 0.497933 0.000312 Li\n0.504292 0.000561 0.003036 Li\n0.996467 0.745949 0.876213 Li\n0.995009 0.250935 0.875505 Li\n0.997250 0.749451 0.128713 Li\n0.002816 0.247356 0.124501 Li\n0.507811 0.748974 0.623257 Li\n0.506380 0.748911 0.874223 Li\n0.991659 0.997131 0.748916 Li\n0.000069 0.002906 0.001542 Li\n0.499423 0.250202 0.125875 Zn\n0.505624 0.749466 0.126536 Zn\n0.498544 0.250087 0.374657 Zn\n0.499093 0.751015 0.376007 Zn\n0.999154 0.500657 0.251164 Zn\n0.999707 0.000281 0.250053 Zn\n0.503355 0.249169 0.623340 Zn\n0.998884 0.501015 0.498826 Zn\n0.998492 0.999874 0.500386 Zn\n0.498675 0.250387 0.877157 Zn\n0.984832 0.499978 0.749222 Zn\n0.990743 0.500024 0.999654 Zn\n0.750723 0.249838 0.249808 P\n0.750049 0.749275 0.250630 P\n0.749655 0.250937 0.499115 P\n0.752157 0.745824 0.498189 P\n0.250864 0.499714 0.375020 P\n0.249827 0.000499 0.374968 P\n0.750015 0.251140 0.748801 P\n0.747688 0.749537 0.753514 P\n0.248077 0.497273 0.628200 P\n0.249959 0.997543 0.622615 P\n0.746382 0.250740 0.997609 P\n0.752958 0.753028 0.002965 P\n0.244738 0.499712 0.876798 P\n0.254158 0.000276 0.871857 P\n0.251569 0.501057 0.124819 P\n0.249309 0.003524 0.125707 P\n0.863666 0.358571 0.050865 S\n0.875439 0.854838 0.053802 S\n0.865451 0.360755 0.302213 S\n0.865450 0.860865 0.302214 S\n0.363491 0.612601 0.177232 S\n0.375587 0.106142 0.177924 S\n0.861202 0.364322 0.551038 S\n0.862937 0.860914 0.550521 S\n0.364410 0.610945 0.427367 S\n0.364599 0.112130 0.426852 S\n0.858844 0.362118 0.803449 S\n0.872655 0.855691 0.805591 S\n0.367858 0.605222 0.679011 S\n0.367219 0.112349 0.676549 S\n0.366686 0.606906 0.926775 S\n0.372372 0.105382 0.926673 S\n0.633149 0.646426 0.305721 S\n0.636567 0.146368 0.305751 S\n0.641182 0.642881 0.552459 S\n0.637878 0.145293 0.555150 S\n0.135922 0.897306 0.430941 S\n0.137458 0.395232 0.430842 S\n0.637295 0.640991 0.805912 S\n0.628718 0.147388 0.805431 S\n0.131851 0.896661 0.678192 S\n0.123047 0.390618 0.681921 S\n0.628719 0.645995 0.054577 S\n0.633648 0.148637 0.054674 S\n0.131406 0.898540 0.925949 S\n0.127407 0.394855 0.930122 S\n0.138121 0.896727 0.181356 S\n0.131980 0.398979 0.179072 S\n0.864401 0.138425 0.197450 S\n0.861899 0.636176 0.198443 S\n0.864840 0.139586 0.447460 S\n0.874623 0.640701 0.445153 S\n0.364083 0.388355 0.322311 S\n0.362648 0.887781 0.322921 S\n0.863667 0.143486 0.698341 S\n0.874484 0.647728 0.699207 S\n0.362599 0.388667 0.575007 S\n0.372718 0.896294 0.572510 S\n0.864171 0.141349 0.946621 S\n0.860448 0.639393 0.948379 S\n0.365871 0.390221 0.823887 S\n0.378493 0.896687 0.819972 S\n0.363692 0.389036 0.072784 S\n0.368972 0.888023 0.073893 S\n0.637335 0.354956 0.193949 S\n0.638727 0.855003 0.194507 S\n0.633506 0.354287 0.443713 S\n0.640049 0.853251 0.442362 S\n0.137942 0.604249 0.318781 S\n0.135817 0.104689 0.318938 S\n0.625575 0.354281 0.696542 S\n0.635870 0.850845 0.698018 S\n0.130769 0.599218 0.573037 S\n0.128498 0.105255 0.571094 S\n0.632555 0.358624 0.943542 S\n0.630055 0.854550 0.948761 S\n0.128715 0.602047 0.819704 S\n0.126485 0.104595 0.821329 S\n0.130035 0.605138 0.068984 S\n0.141940 0.106323 0.070573 S\n",
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"formula_full": "Li24 Zn12 P16 S64",
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},
{
"id": "mp-1147603",
"created_at": "2022-09-04T14:39:12.223618Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.325252 0.000000 0.000000\n-0.000471 11.594594 0.000000\n-0.010838 -0.013201 23.169920\nLi Zn P S\n24 12 16 64\ndirect\n0.747576 0.998878 0.121433 Li\n0.254603 0.250079 0.249490 Li\n0.249161 0.748734 0.247569 Li\n0.247921 0.247175 0.001547 Li\n0.501069 0.500308 0.749900 Li\n0.501821 0.001101 0.749151 Li\n0.503301 0.497809 0.500225 Li\n0.499699 0.001509 0.500755 Li\n0.002517 0.248669 0.625591 Li\n0.000817 0.749815 0.625215 Li\n0.508235 0.498666 0.249108 Li\n0.508159 0.000796 0.251954 Li\n0.995985 0.248321 0.377765 Li\n0.994015 0.748214 0.377234 Li\n0.502205 0.502918 0.000304 Li\n0.501470 0.997193 0.998399 Li\n0.994094 0.253680 0.123925 Li\n0.994721 0.749227 0.122814 Li\n0.996341 0.249544 0.872891 Li\n0.003182 0.752498 0.875168 Li\n0.505802 0.250522 0.376300 Li\n0.500138 0.747151 0.122917 Li\n0.504927 0.251140 0.125299 Li\n0.998952 0.997467 0.998725 Li\n0.500909 0.751774 0.875490 Zn\n0.505339 0.250538 0.874329 Zn\n0.499295 0.750397 0.625346 Zn\n0.500269 0.249285 0.624465 Zn\n0.999295 0.499579 0.749541 Zn\n0.999783 0.000414 0.750386 Zn\n0.504848 0.749584 0.376373 Zn\n0.998109 0.499430 0.501258 Zn\n0.997994 0.001786 0.500405 Zn\n0.988251 0.498965 0.250009 Zn\n0.994764 0.999939 0.250334 Zn\n0.991517 0.502137 0.000295 Zn\n0.750103 0.750000 0.750107 P\n0.750023 0.250317 0.749628 P\n0.749912 0.749705 0.500393 P\n0.750304 0.253777 0.500919 P\n0.250376 0.500018 0.624904 P\n0.250078 0.999691 0.625005 P\n0.751623 0.754469 0.250200 P\n0.746124 0.249599 0.249904 P\n0.249737 0.501193 0.372501 P\n0.249341 0.998564 0.376502 P\n0.746666 0.745748 0.001731 P\n0.752962 0.246401 0.997703 P\n0.246428 0.499553 0.125136 P\n0.253565 0.005302 0.126090 P\n0.252900 0.499309 0.875092 P\n0.247807 0.996520 0.874573 P\n0.869562 0.642722 0.947751 S\n0.872385 0.143542 0.946439 S\n0.864683 0.638598 0.697919 S\n0.864586 0.138650 0.697860 S\n0.364607 0.387199 0.822942 S\n0.372010 0.892394 0.822468 S\n0.862567 0.637072 0.448410 S\n0.863068 0.139118 0.448915 S\n0.364380 0.388670 0.572803 S\n0.364356 0.888178 0.572898 S\n0.865033 0.642530 0.197838 S\n0.871666 0.140448 0.196581 S\n0.368903 0.393672 0.321324 S\n0.367432 0.887187 0.322621 S\n0.366528 0.392610 0.074174 S\n0.368365 0.898103 0.075394 S\n0.634614 0.353892 0.694170 S\n0.636522 0.854043 0.694009 S\n0.638769 0.356165 0.446493 S\n0.636944 0.855196 0.444527 S\n0.136412 0.103787 0.569026 S\n0.136737 0.604572 0.569017 S\n0.638766 0.354669 0.195399 S\n0.630302 0.854828 0.196162 S\n0.130471 0.103129 0.319706 S\n0.125127 0.606900 0.318585 S\n0.628300 0.353296 0.946339 S\n0.636863 0.852382 0.944938 S\n0.125108 0.106045 0.074312 S\n0.128338 0.603513 0.071454 S\n0.137390 0.104039 0.818900 S\n0.134243 0.601459 0.820386 S\n0.864654 0.861326 0.802107 S\n0.863136 0.362557 0.801734 S\n0.865087 0.860875 0.552093 S\n0.871415 0.359688 0.553924 S\n0.364471 0.611456 0.677137 S\n0.364064 0.111597 0.676901 S\n0.869053 0.860799 0.303703 S\n0.872483 0.354156 0.302195 S\n0.364610 0.610686 0.425163 S\n0.365224 0.106010 0.425914 S\n0.865760 0.857383 0.052271 S\n0.862858 0.360116 0.051363 S\n0.366721 0.605218 0.177360 S\n0.373009 0.108529 0.180246 S\n0.365224 0.610532 0.927225 S\n0.368693 0.111228 0.926343 S\n0.635282 0.646332 0.805738 S\n0.637058 0.145518 0.805398 S\n0.634246 0.646383 0.555681 S\n0.637619 0.146703 0.556395 S\n0.136389 0.396081 0.680801 S\n0.135147 0.896158 0.680697 S\n0.634994 0.648911 0.304542 S\n0.636641 0.145671 0.304274 S\n0.133251 0.399553 0.428059 S\n0.127864 0.894510 0.428800 S\n0.633885 0.641079 0.054385 S\n0.631065 0.145024 0.052479 S\n0.124613 0.394388 0.180385 S\n0.126148 0.897007 0.179415 S\n0.130504 0.395880 0.930782 S\n0.138764 0.894630 0.929432 S\n",
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{
"id": "mp-1147602",
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"structure_string": "K2 Cu1 I2 O1\n1.0\n5.339156 0.000000 0.000000\n0.000000 5.339156 0.000000\n0.000000 0.000000 6.659689\nK Cu I O\n2 1 2 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 I\n0.500000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 O\n",
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"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.334239 0.000000 0.000000\n-0.001158 11.599498 0.000000\n-0.018362 -0.027970 23.151072\nLi Zn P S\n24 12 16 64\ndirect\n0.747207 0.747820 0.503070 Li\n0.246424 0.509148 0.874279 Li\n0.254382 0.991110 0.877649 Li\n0.747847 0.743425 0.750461 Li\n0.497898 0.500183 0.249140 Li\n0.494428 0.001452 0.250177 Li\n0.489411 0.497393 0.499016 Li\n0.492097 0.003138 0.500372 Li\n0.998961 0.248749 0.374989 Li\n0.001449 0.747518 0.371532 Li\n0.499352 0.496998 0.748734 Li\n0.502000 0.998364 0.749266 Li\n0.005494 0.252057 0.624936 Li\n0.011211 0.749692 0.625116 Li\n0.508860 0.502509 0.001572 Li\n0.507954 0.999565 0.001957 Li\n0.991446 0.251726 0.874533 Li\n0.989477 0.753267 0.878539 Li\n0.998769 0.246742 0.124818 Li\n0.994183 0.750766 0.124831 Li\n0.484177 0.747849 0.625165 Li\n0.507697 0.748898 0.876751 Li\n0.002091 0.501455 0.748536 Li\n0.992879 0.998227 0.001871 Li\n0.500836 0.752253 0.124805 Zn\n0.501886 0.249727 0.124417 Zn\n0.493599 0.748961 0.373373 Zn\n0.500171 0.251565 0.374775 Zn\n0.001260 0.500282 0.249158 Zn\n0.000673 0.001587 0.249092 Zn\n0.503009 0.250115 0.625535 Zn\n0.007053 0.497955 0.500830 Zn\n0.006658 0.001096 0.498999 Zn\n0.512915 0.248555 0.874751 Zn\n0.000803 0.999552 0.749593 Zn\n0.994417 0.501545 0.000568 Zn\n0.249352 0.749670 0.249353 P\n0.249817 0.250076 0.250105 P\n0.248931 0.754023 0.497926 P\n0.250917 0.249460 0.499810 P\n0.747664 0.501384 0.375182 P\n0.752025 0.999329 0.376040 P\n0.249551 0.752200 0.755041 P\n0.252200 0.248785 0.748981 P\n0.749471 0.505241 0.620839 P\n0.751055 0.998960 0.626729 P\n0.250213 0.743595 0.998088 P\n0.251794 0.251713 0.000851 P\n0.753654 0.495668 0.872338 P\n0.748183 0.004962 0.875502 P\n0.750054 0.499824 0.125748 P\n0.747928 0.996030 0.127173 P\n0.129669 0.639521 0.051772 S\n0.136277 0.144202 0.050554 S\n0.138033 0.636675 0.301734 S\n0.136731 0.138359 0.302581 S\n0.634856 0.388758 0.177647 S\n0.626606 0.890102 0.179930 S\n0.136722 0.641007 0.550566 S\n0.137681 0.137901 0.551938 S\n0.634833 0.390600 0.427617 S\n0.629430 0.887953 0.427702 S\n0.120995 0.648764 0.805801 S\n0.134429 0.138306 0.802753 S\n0.636688 0.394015 0.673878 S\n0.632998 0.888579 0.676149 S\n0.631874 0.392148 0.926294 S\n0.633282 0.897139 0.926127 S\n0.364612 0.354681 0.305937 S\n0.361066 0.855145 0.305755 S\n0.364036 0.352311 0.556182 S\n0.362626 0.856261 0.551865 S\n0.862300 0.104286 0.432410 S\n0.870546 0.604581 0.430712 S\n0.369858 0.351993 0.806243 S\n0.373712 0.857626 0.806499 S\n0.871344 0.104412 0.679019 S\n0.868110 0.607405 0.675393 S\n0.373620 0.356141 0.053413 S\n0.366393 0.849106 0.053123 S\n0.875925 0.103295 0.926024 S\n0.861070 0.602537 0.930080 S\n0.860419 0.103879 0.182929 S\n0.864263 0.603888 0.181835 S\n0.133612 0.860579 0.197878 S\n0.134454 0.360632 0.198116 S\n0.125876 0.858617 0.445044 S\n0.137494 0.360640 0.447230 S\n0.636254 0.613142 0.322760 S\n0.633503 0.108390 0.324710 S\n0.132224 0.858575 0.700196 S\n0.137833 0.356040 0.698668 S\n0.623576 0.608564 0.569418 S\n0.636062 0.107968 0.573743 S\n0.131909 0.855599 0.948326 S\n0.132300 0.362386 0.947482 S\n0.630765 0.604319 0.821686 S\n0.634833 0.111498 0.819923 S\n0.638621 0.613072 0.074137 S\n0.636712 0.110409 0.074796 S\n0.364329 0.646516 0.193847 S\n0.364033 0.147234 0.194189 S\n0.361201 0.646343 0.442460 S\n0.364724 0.146621 0.443404 S\n0.866294 0.398776 0.320813 S\n0.865323 0.896376 0.320207 S\n0.364885 0.648689 0.701690 S\n0.373598 0.144660 0.696080 S\n0.869282 0.397124 0.568635 S\n0.872786 0.896013 0.569867 S\n0.372415 0.639591 0.945915 S\n0.372087 0.147491 0.944372 S\n0.871950 0.394658 0.819674 S\n0.865339 0.896736 0.818520 S\n0.863193 0.395065 0.069982 S\n0.859747 0.893940 0.072857 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.318102535206502,
"density_atomic": 0.04627738098616228,
"volume": 2506.6241331739575,
"volume_molar": 13.013140829643584,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.27196916,
"energy_per_atom": -4.562689389310345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.07996916,
"band_gap": 2.4515,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0490031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.749000Z",
"spacegroup": 1
},
{
"id": "mp-1147595",
"created_at": "2022-09-04T14:42:42.161989Z",
"structure_string": "Cu1 Pb2 Cl2 O2\n1.0\n-2.005061 2.005061 8.155502\n2.005061 -2.005061 8.155502\n2.005061 2.005061 -8.155502\nCu Pb Cl O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.607294 0.607294 0.000000 Pb\n0.392706 0.392706 0.000000 Pb\n0.180552 0.180552 0.000000 Cl\n0.819448 0.819448 0.000000 Cl\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Cu",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Pb",
"density": 7.354409701592714,
"density_atomic": 0.053374297343662856,
"volume": 131.1492675009634,
"volume_molar": 11.282847849452784,
"formula_full": "Cu1 Pb2 Cl2 O2",
"formula_reduced": "CuPb2(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy": -34.423160960000004,
"energy_per_atom": -4.917594422857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.82116096,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.431000Z",
"spacegroup": 139
}
]
}