HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12154",
"results": [
{
"id": "mp-685296",
"created_at": "2022-09-04T14:47:20.961091Z",
"structure_string": "Sm10 Mo72 Se96\n1.0\n6.804622 0.002268 0.172295\n0.007624 57.127073 58.221428\n-0.001892 0.000339 9.703252\nSm Mo Se\n10 72 96\ndirect\n0.000000 0.083333 0.000004 Sm\n0.999864 0.249821 0.001278 Sm\n0.999722 0.333307 0.000216 Sm\n0.000064 0.416681 0.999890 Sm\n-0.000001 0.500001 0.999988 Sm\n0.000015 0.583339 -0.000039 Sm\n0.999989 0.666661 0.000035 Sm\n0.999918 0.749978 0.000160 Sm\n0.000304 0.833366 0.999737 Sm\n0.000125 0.916845 0.998723 Sm\n0.232799 0.072060 0.559494 Mo\n0.234659 0.155424 0.557066 Mo\n0.232886 0.238484 0.559976 Mo\n0.233926 0.321880 0.559957 Mo\n0.234492 0.405284 0.559852 Mo\n0.234354 0.488596 0.559974 Mo\n0.234297 0.571927 0.560013 Mo\n0.234214 0.655277 0.559848 Mo\n0.234946 0.738630 0.559763 Mo\n0.234107 0.821909 0.560055 Mo\n0.424088 0.026841 0.233323 Mo\n0.233360 0.905443 0.559849 Mo\n0.422662 0.110435 0.235733 Mo\n0.444508 0.015681 0.577828 Mo\n0.234559 0.988809 0.556838 Mo\n0.424337 0.193493 0.233315 Mo\n0.439272 0.099209 0.575207 Mo\n0.423704 0.277094 0.234677 Mo\n0.444336 0.182289 0.578287 Mo\n0.423413 0.360412 0.234826 Mo\n0.440456 0.265767 0.576982 Mo\n0.423292 0.443753 0.234786 Mo\n0.440549 0.349028 0.576626 Mo\n0.423278 0.527103 0.234796 Mo\n0.440139 0.432388 0.577014 Mo\n0.423305 0.610445 0.234672 Mo\n0.440120 0.515725 0.576816 Mo\n0.423324 0.693766 0.234742 Mo\n0.560694 0.067451 0.424823 Mo\n0.440099 0.599066 0.576814 Mo\n0.423207 0.777068 0.235277 Mo\n0.555466 0.150985 0.422269 Mo\n0.440202 0.682418 0.576783 Mo\n0.577277 0.056233 0.764263 Mo\n0.423336 0.860425 0.234860 Mo\n0.561665 0.234088 0.424907 Mo\n0.440200 0.765723 0.576735 Mo\n0.575857 0.139832 0.766544 Mo\n0.422194 0.943887 0.234882 Mo\n0.559704 0.317630 0.423565 Mo\n0.440201 0.849025 0.576547 Mo\n0.577852 0.222781 0.765411 Mo\n0.559836 0.400917 0.423224 Mo\n0.438321 0.932559 0.574943 Mo\n0.576605 0.306233 0.765178 Mo\n0.559845 0.484271 0.423192 Mo\n0.576804 0.389561 0.765174 Mo\n0.559875 0.567596 0.423218 Mo\n0.576672 0.472905 0.765185 Mo\n0.559987 0.650935 0.423085 Mo\n0.576676 0.556223 0.765291 Mo\n0.559813 0.734307 0.423002 Mo\n0.576792 0.639551 0.765349 Mo\n0.559417 0.817633 0.423391 Mo\n0.576655 0.722944 0.764810 Mo\n0.559497 0.900917 0.422916 Mo\n0.576619 0.806266 0.765045 Mo\n0.765459 0.011237 0.442972 Mo\n0.555657 0.984372 0.421733 Mo\n0.576222 0.889590 0.765252 Mo\n0.767227 0.094604 0.440553 Mo\n0.575652 0.973164 0.766718 Mo\n0.765408 0.177849 0.443228 Mo\n0.766663 0.261239 0.440066 Mo\n0.766012 0.344747 0.440032 Mo\n0.765527 0.428052 0.440120 Mo\n0.765692 0.511398 0.440090 Mo\n0.765755 0.594734 0.440025 Mo\n0.765631 0.678081 0.439937 Mo\n0.764981 0.761374 0.440212 Mo\n0.766080 0.844770 0.440118 Mo\n0.766959 0.928208 0.440016 Mo\n0.122757 0.031719 0.376178 Se\n0.123697 0.114726 0.374908 Se\n0.122900 0.198381 0.376219 Se\n0.123062 0.281907 0.373838 Se\n0.122262 0.365179 0.373260 Se\n0.122254 0.448531 0.373446 Se\n0.235283 0.000102 0.235040 Se\n0.122219 0.531850 0.373476 Se\n0.240044 0.083148 0.240632 Se\n0.122210 0.615196 0.373418 Se\n0.234987 0.166817 0.234842 Se\n0.122139 0.698544 0.373326 Se\n0.241926 0.062253 0.877536 Se\n0.239853 0.249912 0.240006 Se\n0.122463 0.781855 0.373436 Se\n0.249453 0.145688 0.875884 Se\n0.238921 0.333336 0.239959 Se\n0.122186 0.865176 0.373320 Se\n0.241872 0.229027 0.876519 Se\n0.239622 0.416641 0.239634 Se\n0.122987 0.948077 0.373967 Se\n0.243820 0.312343 0.877736 Se\n0.239535 0.499979 0.239701 Se\n0.244294 0.395739 0.877778 Se\n0.239576 0.583314 0.239635 Se\n0.244312 0.479058 0.877723 Se\n0.239429 0.666653 0.239591 Se\n0.244348 0.562381 0.877828 Se\n0.376155 0.031053 0.750829 Se\n0.239766 0.749975 0.239709 Se\n0.244229 0.645726 0.877807 Se\n0.373999 0.113828 0.757300 Se\n0.239372 0.833273 0.240103 Se\n0.244349 0.729077 0.877754 Se\n0.375255 0.197693 0.751244 Se\n0.239756 0.916549 0.240301 Se\n0.244255 0.812350 0.877672 Se\n0.373362 0.280472 0.756693 Se\n0.244021 0.895635 0.878668 Se\n0.373370 0.363845 0.755759 Se\n0.249730 0.979041 0.875847 Se\n0.373342 0.447201 0.755865 Se\n0.373387 0.530521 0.755895 Se\n0.373430 0.613851 0.755932 Se\n0.373452 0.697213 0.755682 Se\n0.373216 0.780534 0.755836 Se\n0.374075 0.863790 0.755993 Se\n0.373855 0.947202 0.756964 Se\n0.626003 0.052841 0.242686 Se\n0.623832 0.135614 0.249185 Se\n0.626151 0.219465 0.242993 Se\n0.625922 0.302878 0.244028 Se\n0.626701 0.386134 0.244057 Se\n0.626568 0.469475 0.244194 Se\n0.626556 0.552799 0.244177 Se\n0.750563 0.020976 0.124105 Se\n0.626633 0.636145 0.244071 Se\n0.758076 0.104415 0.122444 Se\n0.626758 0.719477 0.244153 Se\n0.750240 0.187627 0.124160 Se\n0.759946 0.083516 0.759385 Se\n0.626589 0.802798 0.244402 Se\n0.756089 0.271039 0.121251 Se\n0.764704 0.166567 0.764936 Se\n0.626639 0.886198 0.243318 Se\n0.755815 0.354315 0.122371 Se\n0.760264 0.250117 0.759767 Se\n0.624802 0.968968 0.248714 Se\n0.755759 0.437600 0.122164 Se\n0.760671 0.333390 0.759881 Se\n0.755679 0.520943 0.122259 Se\n0.760322 0.416688 0.760404 Se\n0.755671 0.604280 0.122213 Se\n0.760480 0.500018 0.760316 Se\n0.755679 0.687613 0.122177 Se\n0.876337 0.051937 0.625111 Se\n0.760459 0.583352 0.760350 Se\n0.755562 0.770912 0.122332 Se\n0.877258 0.134948 0.623837 Se\n0.760511 0.666691 0.760399 Se\n0.756160 0.854313 0.122295 Se\n0.877147 0.218597 0.625891 Se\n0.760267 0.750025 0.760340 Se\n0.758085 0.937649 0.123486 Se\n0.877795 0.301488 0.626721 Se\n0.761122 0.833324 0.760082 Se\n0.877732 0.384794 0.626556 Se\n0.760130 0.916765 0.759847 Se\n0.877808 0.468140 0.626577 Se\n0.765043 0.999852 0.765158 Se\n0.877783 0.551471 0.626580 Se\n0.877815 0.634809 0.626516 Se\n0.877604 0.718148 0.626581 Se\n0.877744 0.801477 0.626830 Se\n0.876978 0.884764 0.626186 Se\n0.877085 0.968290 0.623758 Se\n",
"nsites": 178,
"nelements": 3,
"elements": [
"Sm",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Sm",
"density": 7.040228415152669,
"density_atomic": 0.04719218456473573,
"volume": 3771.8109818762273,
"volume_molar": 12.760885760096883,
"formula_full": "Sm10 Mo72 Se96",
"formula_reduced": "Sm5(Mo3Se4)12",
"formula_anonymous": "A5B36C48",
"energy": -1329.5418382199998,
"energy_per_atom": -7.46933616977528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1284.22983822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2354916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.977000Z",
"spacegroup": 2
},
{
"id": "mp-705569",
"created_at": "2022-09-04T14:47:28.488248Z",
"structure_string": "Ni4 B72 H88 C16\n1.0\n10.560517 0.000000 0.000000\n0.000000 12.348231 0.000000\n0.000000 5.198459 12.569983\nNi B H C\n4 72 88 16\ndirect\n0.564928 0.743255 0.744432 Ni\n0.064928 0.256745 0.755568 Ni\n0.435072 0.256745 0.255568 Ni\n0.935072 0.743255 0.244432 Ni\n0.704637 0.607665 0.856430 B\n0.204637 0.392335 0.643570 B\n0.295363 0.392335 0.143570 B\n0.795363 0.607665 0.356430 B\n0.862058 0.648205 0.808148 B\n0.362058 0.351795 0.691852 B\n0.137942 0.351795 0.191852 B\n0.637942 0.648205 0.308148 B\n0.818888 0.803716 0.695510 B\n0.318888 0.196284 0.804490 B\n0.181112 0.196284 0.304490 B\n0.681112 0.803716 0.195510 B\n0.629985 0.873646 0.795748 B\n0.129985 0.126354 0.704252 B\n0.370015 0.126354 0.204252 B\n0.870015 0.873646 0.295748 B\n0.635190 0.722883 0.893554 B\n0.135190 0.277117 0.606446 B\n0.364810 0.277117 0.106446 B\n0.864810 0.722883 0.393554 B\n0.797896 0.675647 0.919356 B\n0.297896 0.324353 0.580644 B\n0.202104 0.324353 0.080644 B\n0.702104 0.675647 0.419356 B\n0.758760 0.823385 0.886947 B\n0.258760 0.176615 0.613053 B\n0.241240 0.176615 0.113053 B\n0.741240 0.823385 0.386947 B\n0.414819 0.850937 0.652797 B\n0.914819 0.149063 0.847203 B\n0.585181 0.149063 0.347203 B\n0.085181 0.850937 0.152797 B\n0.320622 0.798443 0.571679 B\n0.820622 0.201557 0.928321 B\n0.679378 0.201557 0.428321 B\n0.179378 0.798443 0.071679 B\n0.364137 0.653329 0.596590 B\n0.864137 0.346671 0.903410 B\n0.635863 0.346671 0.403410 B\n0.135863 0.653329 0.096590 B\n0.423194 0.615004 0.815951 B\n0.923194 0.384996 0.684049 B\n0.576806 0.384996 0.184049 B\n0.076806 0.615004 0.315951 B\n0.377010 0.763766 0.793680 B\n0.877010 0.236234 0.706320 B\n0.622990 0.236234 0.206320 B\n0.122990 0.763766 0.293680 B\n0.258681 0.804085 0.691438 B\n0.758681 0.195915 0.808562 B\n0.741319 0.195915 0.308562 B\n0.241319 0.804085 0.191438 B\n0.263403 0.657716 0.790757 B\n0.763403 0.342284 0.709243 B\n0.736597 0.342284 0.209243 B\n0.236597 0.657716 0.290757 B\n0.886529 0.787237 0.819219 B\n0.386529 0.212763 0.680781 B\n0.113471 0.212763 0.180781 B\n0.613471 0.787237 0.319219 B\n0.790191 0.912316 0.752149 B\n0.290191 0.087684 0.747851 B\n0.209809 0.087684 0.247851 B\n0.709809 0.912316 0.252149 B\n0.225889 0.681545 0.657459 B\n0.725889 0.318455 0.842541 B\n0.774111 0.318455 0.342541 B\n0.274111 0.681545 0.157459 B\n0.329544 0.564373 0.730341 B\n0.829544 0.435627 0.769659 B\n0.670456 0.435627 0.269659 B\n0.170456 0.564373 0.230341 B\n0.720451 0.602412 0.687051 H\n0.220451 0.397588 0.812949 H\n0.279549 0.397588 0.312949 H\n0.779549 0.602412 0.187051 H\n0.658087 0.934202 0.605447 H\n0.158087 0.065798 0.894553 H\n0.341913 0.065798 0.394553 H\n0.841913 0.934202 0.105447 H\n0.663169 0.511506 0.886930 H\n0.163169 0.488494 0.613070 H\n0.336831 0.488494 0.113070 H\n0.836831 0.511506 0.386930 H\n0.966653 0.608314 0.830157 H\n0.466653 0.391686 0.669843 H\n0.033347 0.391686 0.169843 H\n0.533347 0.608314 0.330157 H\n0.868769 0.809614 0.615064 H\n0.368769 0.190386 0.884936 H\n0.131231 0.190386 0.384936 H\n0.631231 0.809614 0.115064 H\n0.557601 0.946185 0.798545 H\n0.057601 0.053815 0.701455 H\n0.442399 0.053815 0.201455 H\n0.942399 0.946185 0.298545 H\n0.560523 0.688628 0.964823 H\n0.060523 0.311372 0.535177 H\n0.439477 0.311372 0.035177 H\n0.939477 0.688628 0.464823 H\n0.834965 0.617704 0.007197 H\n0.334965 0.382296 0.492803 H\n0.165035 0.382296 0.992803 H\n0.665035 0.617704 0.507197 H\n0.994700 0.805779 0.832564 H\n0.494700 0.194221 0.667436 H\n0.005300 0.194221 0.167436 H\n0.505300 0.805779 0.332564 H\n0.832338 0.008886 0.718940 H\n0.332338 0.991114 0.781060 H\n0.167662 0.991114 0.281060 H\n0.667662 0.008886 0.218940 H\n0.772026 0.862966 0.953976 H\n0.272026 0.137034 0.546024 H\n0.227974 0.137034 0.046024 H\n0.727974 0.862966 0.453976 H\n0.543271 0.774325 0.542108 H\n0.043271 0.225675 0.957892 H\n0.456729 0.225675 0.457892 H\n0.956729 0.774325 0.042108 H\n0.547418 0.563024 0.686984 H\n0.047418 0.436976 0.813016 H\n0.452582 0.436976 0.313016 H\n0.952582 0.563024 0.186984 H\n0.444666 0.951183 0.615202 H\n0.944666 0.048817 0.884798 H\n0.555334 0.048817 0.384798 H\n0.055334 0.951183 0.115202 H\n0.297838 0.862907 0.482907 H\n0.797838 0.137093 0.017093 H\n0.702162 0.137093 0.517093 H\n0.202162 0.862907 0.982907 H\n0.379504 0.613157 0.530996 H\n0.879504 0.386843 0.969004 H\n0.620496 0.386843 0.469004 H\n0.120496 0.613157 0.030996 H\n0.454406 0.538826 0.896701 H\n0.954406 0.461174 0.603299 H\n0.545594 0.461174 0.103299 H\n0.045594 0.538826 0.396701 H\n0.372431 0.802341 0.861388 H\n0.872431 0.197659 0.638612 H\n0.627569 0.197659 0.138612 H\n0.127569 0.802341 0.361388 H\n0.179478 0.873196 0.691306 H\n0.679479 0.126804 0.808694 H\n0.820522 0.126804 0.308694 H\n0.320522 0.873196 0.191306 H\n0.122422 0.663470 0.632147 H\n0.622422 0.336530 0.867853 H\n0.877578 0.336530 0.367853 H\n0.377578 0.663470 0.132147 H\n0.380908 0.382396 0.829913 H\n0.880908 0.617604 0.670087 H\n0.619092 0.617604 0.170087 H\n0.119092 0.382396 0.329913 H\n0.187432 0.622370 0.860794 H\n0.687432 0.377630 0.639206 H\n0.812568 0.377630 0.139206 H\n0.312568 0.622370 0.360794 H\n0.808556 0.574303 0.731590 C\n0.308556 0.425697 0.768410 C\n0.191444 0.425697 0.268410 C\n0.691444 0.574303 0.231590 C\n0.688676 0.872133 0.683256 C\n0.188676 0.127867 0.816744 C\n0.311324 0.127867 0.316744 C\n0.811324 0.872133 0.183256 C\n0.471461 0.752418 0.604731 C\n0.971461 0.247582 0.895269 C\n0.528539 0.247582 0.395269 C\n0.028539 0.752418 0.104731 C\n0.476226 0.622045 0.695307 C\n0.976226 0.377955 0.804693 C\n0.523774 0.377955 0.304693 C\n0.023774 0.622045 0.195307 C\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ni",
"B",
"H",
"C"
],
"chemical_system": "B-C-H-Ni",
"density": 1.3109033680508078,
"density_atomic": 0.10981151656639815,
"volume": 1639.1723348175599,
"volume_molar": 5.484070294538442,
"formula_full": "Ni4 B72 H88 C16",
"formula_reduced": "NiB18(H11C2)2",
"formula_anonymous": "AB4C18D22",
"energy": -957.07170137,
"energy_per_atom": -5.317065007611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -957.07170137,
"band_gap": 1.5217,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.191000Z",
"spacegroup": 14
},
{
"id": "mp-662605",
"created_at": "2022-09-04T14:39:12.163267Z",
"structure_string": "Na24 Si48 O108\n1.0\n9.437203 0.000000 0.000000\n0.000000 10.994783 0.000000\n0.000000 0.080424 19.420307\nNa Si O\n24 48 108\ndirect\n0.536558 0.483625 0.615939 Na\n0.551353 0.438239 0.204407 Na\n0.458126 0.669698 0.072542 Na\n0.463442 0.516375 0.384061 Na\n0.041874 0.169698 0.572542 Na\n0.044675 0.563615 0.386082 Na\n0.976624 0.427414 0.227766 Na\n0.541874 0.330302 0.927458 Na\n0.473807 0.105078 0.577283 Na\n0.948647 0.938239 0.704407 Na\n0.963442 0.983625 0.115939 Na\n0.026193 0.605078 0.077283 Na\n0.955325 0.436385 0.613918 Na\n0.023376 0.572586 0.772234 Na\n0.036558 0.016375 0.884061 Na\n0.448647 0.561761 0.795593 Na\n0.455325 0.063615 0.886082 Na\n0.526193 0.894922 0.422717 Na\n0.544675 0.936385 0.113918 Na\n0.523376 0.927414 0.727766 Na\n0.051353 0.061761 0.295593 Na\n0.973807 0.394922 0.922717 Na\n0.958126 0.830302 0.427458 Na\n0.476624 0.072586 0.272234 Na\n0.997344 0.272226 0.758431 Si\n0.235400 0.781017 0.803279 Si\n0.756676 0.876011 0.839450 Si\n0.999378 0.282238 0.079029 Si\n0.494771 0.781129 0.912982 Si\n0.740758 0.663240 0.153212 Si\n0.727808 0.440346 0.043453 Si\n0.772192 0.940346 0.543453 Si\n0.261290 0.693377 0.482639 Si\n0.724550 0.441383 0.754447 Si\n0.264600 0.281017 0.303279 Si\n0.739220 0.596436 0.509709 Si\n0.743324 0.376011 0.339450 Si\n0.224550 0.058617 0.745553 Si\n0.499378 0.217762 0.420971 Si\n0.759242 0.163240 0.653212 Si\n0.260780 0.403564 0.490291 Si\n0.241874 0.849249 0.155400 Si\n0.239220 0.903564 0.990291 Si\n0.774790 0.067376 0.393310 Si\n0.764600 0.218983 0.196721 Si\n0.497344 0.227774 0.741569 Si\n0.240758 0.836760 0.346788 Si\n0.758126 0.150751 0.844600 Si\n0.725210 0.567376 0.893310 Si\n0.735400 0.718983 0.696721 Si\n0.741874 0.650751 0.344600 Si\n0.738710 0.306623 0.517361 Si\n0.256676 0.623989 0.660550 Si\n0.274790 0.432624 0.106690 Si\n0.238710 0.193377 0.982639 Si\n0.258126 0.349249 0.655400 Si\n0.005229 0.281129 0.412982 Si\n0.243324 0.123989 0.160550 Si\n0.227808 0.059654 0.456547 Si\n0.760780 0.096436 0.009709 Si\n0.272192 0.559654 0.956547 Si\n0.259242 0.336760 0.846788 Si\n0.994771 0.718871 0.587018 Si\n0.502656 0.772226 0.258431 Si\n0.002656 0.727774 0.241569 Si\n0.000622 0.717762 0.920971 Si\n0.500622 0.782238 0.579029 Si\n0.761290 0.806623 0.017361 Si\n0.275450 0.558617 0.245553 Si\n0.505229 0.218871 0.087018 Si\n0.225210 0.932624 0.606690 Si\n0.775450 0.941383 0.254447 Si\n0.890179 0.170293 0.375725 O\n0.606614 0.354582 0.720419 O\n0.389593 0.256614 0.666979 O\n0.808998 0.000667 0.467248 O\n0.110004 0.824233 0.294112 O\n0.606339 0.224244 0.166082 O\n0.105487 0.835056 0.957483 O\n0.891866 0.597878 0.881301 O\n0.897352 0.690633 0.316829 O\n0.397396 0.102703 0.125991 O\n0.687357 0.456563 0.837241 O\n0.102604 0.602703 0.625991 O\n0.190492 0.922562 0.781466 O\n0.808855 0.015917 0.816208 O\n0.110407 0.756614 0.166979 O\n0.897396 0.397297 0.374009 O\n0.393791 0.097859 0.458625 O\n0.391866 0.902122 0.618699 O\n0.187357 0.043437 0.662759 O\n0.106188 0.370100 0.813067 O\n0.691002 0.500667 0.967248 O\n0.107544 0.718472 0.845496 O\n0.606209 0.902141 0.541375 O\n0.193790 0.956519 0.395661 O\n0.689749 0.450845 0.512431 O\n0.613891 0.332467 0.048657 O\n0.393386 0.645418 0.279581 O\n0.602648 0.190633 0.816829 O\n0.612271 0.330839 0.385156 O\n0.102648 0.309367 0.683171 O\n0.606188 0.129900 0.686933 O\n0.806210 0.043481 0.604339 O\n0.898838 0.283356 0.490252 O\n0.889996 0.175767 0.705888 O\n0.768063 0.641643 0.429358 O\n0.810251 0.950845 0.012431 O\n0.106614 0.145418 0.779581 O\n0.389996 0.324233 0.794112 O\n0.231937 0.358357 0.570642 O\n0.268063 0.858357 0.070642 O\n0.111291 0.592831 0.262023 O\n0.746304 0.806973 0.765186 O\n0.610004 0.675767 0.205888 O\n0.111861 0.285736 0.004172 O\n0.385271 0.898246 0.946876 O\n0.109821 0.829707 0.624275 O\n0.392456 0.218472 0.345496 O\n0.610407 0.743386 0.333021 O\n0.191002 0.999333 0.532752 O\n0.690492 0.577438 0.718534 O\n0.608134 0.097878 0.381301 O\n0.394513 0.335056 0.457483 O\n0.388709 0.092831 0.762023 O\n0.258356 0.215945 0.897837 O\n0.893386 0.854582 0.220419 O\n0.312643 0.543437 0.162759 O\n0.893791 0.402141 0.041375 O\n0.114729 0.398246 0.446876 O\n0.390179 0.329707 0.124275 O\n0.888709 0.407169 0.737977 O\n0.387729 0.669161 0.614844 O\n0.812643 0.956563 0.337241 O\n0.758356 0.284055 0.602163 O\n0.398838 0.216644 0.009748 O\n0.691145 0.515917 0.316208 O\n0.885271 0.601754 0.553124 O\n0.611861 0.214264 0.495828 O\n0.310251 0.549155 0.487569 O\n0.887729 0.830839 0.885156 O\n0.605487 0.664944 0.542517 O\n0.601162 0.783356 0.990252 O\n0.607544 0.781528 0.654504 O\n0.893661 0.724244 0.666082 O\n0.614729 0.101754 0.053124 O\n0.753696 0.306973 0.265186 O\n0.309508 0.422562 0.281466 O\n0.889593 0.243386 0.833021 O\n0.693790 0.543481 0.104339 O\n0.393661 0.775756 0.833918 O\n0.112271 0.169161 0.114844 O\n0.306210 0.456519 0.895661 O\n0.108134 0.402122 0.118699 O\n0.393812 0.870100 0.313067 O\n0.191145 0.984083 0.183792 O\n0.731937 0.141643 0.929358 O\n0.397352 0.809367 0.183171 O\n0.253696 0.193027 0.234814 O\n0.106339 0.275756 0.333918 O\n0.388139 0.785736 0.504172 O\n0.386109 0.667533 0.951343 O\n0.888139 0.714264 0.995828 O\n0.602604 0.897297 0.874009 O\n0.106209 0.597859 0.958625 O\n0.609821 0.670293 0.875725 O\n0.886109 0.832467 0.548657 O\n0.894513 0.164944 0.042517 O\n0.809508 0.077438 0.218534 O\n0.308855 0.484083 0.683792 O\n0.113891 0.167533 0.451343 O\n0.611291 0.907169 0.237977 O\n0.189749 0.049155 0.987569 O\n0.308998 0.499333 0.032752 O\n0.101162 0.716644 0.509748 O\n0.892456 0.281528 0.154504 O\n0.741644 0.784055 0.102163 O\n0.246304 0.693027 0.734814 O\n0.241644 0.715945 0.397837 O\n0.893812 0.629900 0.186933 O\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.9895486474916035,
"density_atomic": 0.08932776226918449,
"volume": 2015.051037073777,
"volume_molar": 6.741622768801258,
"formula_full": "Na24 Si48 O108",
"formula_reduced": "Na2Si4O9",
"formula_anonymous": "A2B4C9",
"energy": -1364.72204754,
"energy_per_atom": -7.581789153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1290.52604754,
"band_gap": 4.810700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.873000Z",
"spacegroup": 14
},
{
"id": "mp-601344",
"created_at": "2022-09-04T14:39:13.041604Z",
"structure_string": "Li4 Zr12 H72 N16 F76\n1.0\n13.339963 0.000000 0.000000\n0.000000 11.569223 0.000000\n0.000000 4.506640 12.010247\nLi Zr H N F\n4 12 72 16 76\ndirect\n0.122638 0.248611 0.247487 Li\n0.622638 0.251389 0.252513 Li\n0.377362 0.748611 0.747487 Li\n0.877362 0.751389 0.752513 Li\n0.126361 0.583033 0.761073 Zr\n0.374229 0.771696 0.250944 Zr\n0.874229 0.728304 0.249056 Zr\n0.125771 0.271696 0.750944 Zr\n0.126589 0.912624 0.735000 Zr\n0.373639 0.083033 0.261073 Zr\n0.626361 0.916967 0.738927 Zr\n0.373411 0.412624 0.235000 Zr\n0.873411 0.087376 0.265000 Zr\n0.625771 0.228304 0.749056 Zr\n0.626589 0.587376 0.765000 Zr\n0.873639 0.416967 0.238927 Zr\n0.620137 0.079658 0.009625 H\n0.131337 0.054204 0.994728 H\n0.593101 0.561648 0.113739 H\n0.117466 0.430763 0.357166 H\n0.563740 0.540454 0.398158 H\n0.434563 0.173061 0.604424 H\n0.562905 0.957795 0.104400 H\n0.875638 0.866905 0.521585 H\n0.870284 0.319934 0.011511 H\n0.348595 0.064707 0.611560 H\n0.129716 0.680066 0.988489 H\n0.188414 0.711300 0.092647 H\n0.379863 0.920342 0.990375 H\n0.810855 0.038832 0.890553 H\n0.651405 0.935293 0.388440 H\n0.945231 0.208001 0.594935 H\n0.629716 0.819934 0.511511 H\n0.906899 0.061648 0.613739 H\n0.937095 0.457795 0.604400 H\n0.882534 0.569237 0.642834 H\n0.936260 0.040454 0.898158 H\n0.118544 0.822303 0.507162 H\n0.879863 0.579658 0.509625 H\n0.811586 0.288700 0.907353 H\n0.617466 0.069237 0.142834 H\n0.445231 0.291999 0.905065 H\n0.677166 0.670197 0.112498 H\n0.054769 0.791999 0.405065 H\n0.688293 0.968880 0.103667 H\n0.379022 0.865853 0.513828 H\n0.822834 0.170197 0.612498 H\n0.868663 0.945796 0.005272 H\n0.065437 0.673061 0.104424 H\n0.311586 0.211300 0.592647 H\n0.376343 0.585255 0.613055 H\n0.370284 0.180066 0.488489 H\n0.436260 0.459546 0.601842 H\n0.120978 0.365853 0.013828 H\n0.406899 0.438352 0.886261 H\n0.124362 0.133095 0.478415 H\n0.631337 0.445796 0.505272 H\n0.151405 0.564707 0.111560 H\n0.879022 0.634147 0.986172 H\n0.623657 0.414745 0.386945 H\n0.811707 0.468880 0.603667 H\n0.375638 0.633095 0.978415 H\n0.322834 0.329803 0.887502 H\n0.188293 0.531120 0.396333 H\n0.381456 0.322303 0.007162 H\n0.177166 0.829803 0.387502 H\n0.565437 0.826939 0.395576 H\n0.437095 0.042205 0.895600 H\n0.310855 0.461168 0.609447 H\n0.554769 0.708001 0.094935 H\n0.689145 0.538832 0.390553 H\n0.311707 0.031120 0.896333 H\n0.624362 0.366905 0.021585 H\n0.368663 0.554204 0.494728 H\n0.123657 0.085255 0.113055 H\n0.848595 0.435293 0.888440 H\n0.620978 0.134147 0.486172 H\n0.189145 0.961168 0.109447 H\n0.063740 0.959546 0.101842 H\n0.876343 0.914745 0.886945 H\n0.618544 0.677697 0.992838 H\n0.093101 0.938352 0.386261 H\n0.062905 0.542205 0.395600 H\n0.688414 0.788700 0.407353 H\n0.934563 0.326939 0.895576 H\n0.120137 0.420342 0.490375 H\n0.382534 0.930763 0.857166 H\n0.881456 0.177697 0.492838 H\n0.126672 0.015961 0.080093 N\n0.110778 0.846000 0.421362 N\n0.622231 0.019020 0.090311 N\n0.373328 0.515961 0.580093 N\n0.133728 0.656892 0.074490 N\n0.877769 0.519020 0.590311 N\n0.873328 0.984039 0.919907 N\n0.866272 0.343108 0.925510 N\n0.377769 0.980980 0.909689 N\n0.889222 0.154000 0.578638 N\n0.122231 0.480980 0.409689 N\n0.610778 0.654000 0.078638 N\n0.633728 0.843108 0.425510 N\n0.389222 0.346000 0.921362 N\n0.626672 0.484039 0.419907 N\n0.366272 0.156892 0.574490 N\n0.620342 0.486524 0.938643 F\n0.272859 0.632471 0.751187 F\n0.521490 0.183397 0.878270 F\n0.720717 0.087363 0.276720 F\n0.373668 0.606024 0.211746 F\n0.782488 0.588912 0.224425 F\n0.779283 0.587363 0.776720 F\n0.478510 0.816603 0.121730 F\n0.021490 0.316603 0.621730 F\n0.633401 0.581423 0.609595 F\n0.879658 0.986524 0.438643 F\n0.866599 0.081423 0.109595 F\n0.021030 0.371525 0.238664 F\n0.770794 0.828079 0.134550 F\n0.889085 0.719842 0.932044 F\n0.610915 0.219842 0.432044 F\n0.727623 0.185619 0.879376 F\n0.526283 0.410285 0.234135 F\n0.772377 0.685619 0.379376 F\n0.035816 0.407929 0.782908 F\n0.876292 0.219580 0.351990 F\n0.129748 0.216934 0.419954 F\n0.478970 0.871525 0.738664 F\n0.026283 0.089715 0.265865 F\n0.217512 0.411088 0.775575 F\n0.370252 0.716934 0.919954 F\n0.772859 0.867529 0.748813 F\n0.110915 0.280158 0.067956 F\n0.520931 0.331048 0.636990 F\n0.279283 0.912637 0.723280 F\n0.870252 0.783066 0.580046 F\n0.873668 0.893976 0.288254 F\n0.727141 0.367529 0.248813 F\n0.473717 0.589715 0.765865 F\n0.282488 0.911088 0.275575 F\n0.227623 0.314381 0.620624 F\n0.372062 0.222632 0.346081 F\n0.631753 0.014993 0.566931 F\n0.717512 0.088912 0.724425 F\n0.978510 0.683397 0.378270 F\n0.389085 0.780158 0.567956 F\n0.868247 0.514993 0.066931 F\n0.229206 0.171921 0.865450 F\n0.626332 0.393976 0.788254 F\n0.627938 0.777368 0.653919 F\n0.378866 0.073224 0.106564 F\n0.020931 0.168952 0.863010 F\n0.964184 0.592071 0.217092 F\n0.623708 0.719580 0.851990 F\n0.133401 0.918577 0.890405 F\n0.379658 0.513476 0.061357 F\n0.521030 0.128475 0.261336 F\n0.872062 0.277368 0.153919 F\n0.729206 0.328079 0.634550 F\n0.368247 0.985007 0.433069 F\n0.127938 0.722632 0.846081 F\n0.227141 0.132471 0.251187 F\n0.270794 0.671921 0.365450 F\n0.376292 0.280420 0.148010 F\n0.366599 0.418577 0.390405 F\n0.629748 0.283066 0.080046 F\n0.535816 0.092071 0.717092 F\n0.979069 0.831048 0.136990 F\n0.123708 0.780420 0.648010 F\n0.121134 0.573224 0.606564 F\n0.878866 0.426776 0.393436 F\n0.120342 0.013476 0.561357 F\n0.126332 0.106024 0.711746 F\n0.978970 0.628475 0.761336 F\n0.131753 0.485007 0.933069 F\n0.464184 0.907929 0.282908 F\n0.973717 0.910285 0.734135 F\n0.272377 0.814381 0.120624 F\n0.479069 0.668952 0.363010 F\n0.220717 0.412637 0.223280 F\n0.621134 0.926776 0.893436 F\n",
"nsites": 180,
"nelements": 5,
"elements": [
"Li",
"Zr",
"H",
"N",
"F"
],
"chemical_system": "F-H-Li-N-Zr",
"density": 2.5648450527267164,
"density_atomic": 0.09710950685812166,
"volume": 1853.5775314252446,
"volume_molar": 6.201391557675637,
"formula_full": "Li4 Zr12 H72 N16 F76",
"formula_reduced": "LiZr3H18N4F19",
"formula_anonymous": "AB3C4D18E19",
"energy": -1035.60955149,
"energy_per_atom": -5.7533863971666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -994.72155149,
"band_gap": 6.3872,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0333114,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.578000Z",
"spacegroup": 14
},
{
"id": "mp-1229316",
"created_at": "2022-09-04T14:39:26.911628Z",
"structure_string": "Ca33 In4 P28 Pb3 O112\n1.0\n-5.268202 -9.117500 0.004876\n10.571411 -0.020212 0.010733\n5.317344 -3.081033 25.235771\nCa In P Pb O\n33 4 28 3 112\ndirect\n0.809854 0.643856 0.100944 Ca\n0.309280 0.643109 0.600611 Ca\n0.832800 0.090075 0.101011 Ca\n0.333794 0.089815 0.600620 Ca\n0.257357 0.066144 0.101045 Ca\n0.758116 0.066519 0.600788 Ca\n0.507023 0.591244 0.349644 Ca\n0.007112 0.591152 0.849361 Ca\n0.083641 0.142790 0.350249 Ca\n0.583852 0.142967 0.850146 Ca\n0.059121 0.565910 0.350420 Ca\n0.559057 0.566056 0.849569 Ca\n0.681038 0.346219 0.400682 Ca\n0.180234 0.345388 0.900422 Ca\n0.665619 0.918670 0.400736 Ca\n0.166460 0.918593 0.900492 Ca\n0.251319 0.932764 0.400802 Ca\n0.752668 0.933895 0.900360 Ca\n0.001416 0.417302 0.152076 Ca\n0.501828 0.417213 0.651803 Ca\n0.416007 0.847480 0.151455 Ca\n0.916347 0.847482 0.651281 Ca\n0.430830 0.432536 0.152023 Ca\n0.931292 0.433205 0.651131 Ca\n0.309281 0.041599 0.242158 Ca\n0.809530 0.041956 0.741886 Ca\n0.732243 0.448449 0.242063 Ca\n0.232115 0.448284 0.741893 Ca\n0.716212 0.025472 0.242040 Ca\n0.216026 0.025493 0.741985 Ca\n0.966355 0.949417 0.492278 Ca\n0.466431 0.949377 0.992510 Ca\n0.982184 0.541439 0.492229 Ca\n0.249125 0.498554 0.252147 In\n0.749342 0.498718 0.751988 In\n0.999556 0.998806 0.002222 In\n0.499318 0.998443 0.502171 In\n0.389725 0.812271 0.299819 P\n0.889747 0.812677 0.799568 P\n0.422904 0.310595 0.299882 P\n0.922924 0.310709 0.799744 P\n0.887657 0.277308 0.300056 P\n0.387576 0.277412 0.799854 P\n0.639583 0.813982 0.051262 P\n0.137858 0.810414 0.550065 P\n0.167428 0.303698 0.052759 P\n0.674391 0.308966 0.551134 P\n0.141428 0.782550 0.051595 P\n0.641560 0.782605 0.551531 P\n0.321489 0.679696 0.453959 P\n0.828414 0.682900 0.952740 P\n0.350801 0.216299 0.453780 P\n0.850725 0.216293 0.953671 P\n0.867328 0.190597 0.454734 P\n0.366796 0.188356 0.953755 P\n0.617445 0.721985 0.204987 P\n0.117415 0.722098 0.704770 P\n0.104249 0.177253 0.205439 P\n0.604606 0.177817 0.705098 P\n0.072926 0.690328 0.205207 P\n0.572912 0.690444 0.705066 P\n0.614929 0.230042 0.155304 P\n0.115123 0.229968 0.655302 P\n0.866748 0.731174 0.404545 P\n0.366227 0.732626 0.903766 P\n0.484283 0.539399 0.992562 Pb\n0.555520 0.523801 0.492240 Pb\n0.053735 0.522785 0.992615 Pb\n0.429131 0.880552 0.239651 O\n0.929737 0.880622 0.739392 O\n0.451150 0.331076 0.239720 O\n0.951091 0.331180 0.739602 O\n0.879746 0.309144 0.239930 O\n0.379900 0.309082 0.739720 O\n0.131028 0.831988 0.489938 O\n0.633004 0.836424 0.990893 O\n0.704024 0.377152 0.490722 O\n0.195529 0.369813 0.992082 O\n0.681137 0.815956 0.491099 O\n0.180296 0.815921 0.991197 O\n0.186650 0.660102 0.424050 O\n0.698178 0.664864 0.920367 O\n0.460221 0.378133 0.420192 O\n0.960280 0.378141 0.920101 O\n0.918824 0.109338 0.423562 O\n0.416413 0.103535 0.923794 O\n0.668782 0.885861 0.173792 O\n0.168859 0.886137 0.673655 O\n0.216823 0.155786 0.174782 O\n0.717460 0.157811 0.673827 O\n0.938961 0.608863 0.174641 O\n0.438975 0.608894 0.674539 O\n0.416771 0.630670 0.428363 O\n0.924443 0.633380 0.928128 O\n0.200981 0.139691 0.432208 O\n0.700969 0.140115 0.932004 O\n0.941109 0.361723 0.431968 O\n0.441847 0.358059 0.928163 O\n0.691432 0.646920 0.182643 O\n0.191065 0.647098 0.682192 O\n0.955283 0.126315 0.182976 O\n0.455355 0.126529 0.682798 O\n0.170835 0.861221 0.182313 O\n0.670788 0.861412 0.682275 O\n0.594044 0.188384 0.217072 O\n0.094158 0.188274 0.717085 O\n0.849791 0.692163 0.466510 O\n0.346977 0.695628 0.965859 O\n0.757064 0.233331 0.135936 O\n0.257233 0.233114 0.635862 O\n0.476474 0.107970 0.136044 O\n0.976612 0.107902 0.636074 O\n0.631363 0.388057 0.135803 O\n0.131472 0.387871 0.635930 O\n0.880606 0.607238 0.385741 O\n0.379420 0.607178 0.885767 O\n0.727172 0.734330 0.385893 O\n0.227834 0.736364 0.884491 O\n0.008042 0.888336 0.384524 O\n0.508954 0.888551 0.884032 O\n0.425399 0.858323 0.445304 O\n0.929486 0.860961 0.944778 O\n0.430698 0.125562 0.444955 O\n0.930482 0.125368 0.944750 O\n0.696690 0.123227 0.445246 O\n0.196230 0.122328 0.945026 O\n0.446914 0.628940 0.195648 O\n0.946920 0.629091 0.695414 O\n0.181793 0.357049 0.195727 O\n0.681739 0.357376 0.695634 O\n0.175679 0.622597 0.195549 O\n0.675697 0.622724 0.695486 O\n0.307672 0.634723 0.311281 O\n0.807667 0.635043 0.811074 O\n0.326915 0.381168 0.311260 O\n0.826838 0.381151 0.811189 O\n0.054174 0.361603 0.311416 O\n0.554104 0.361631 0.811239 O\n0.805904 0.882872 0.062151 O\n0.304315 0.880675 0.561671 O\n0.071425 0.127479 0.063285 O\n0.577429 0.132246 0.561946 O\n0.058663 0.866028 0.062736 O\n0.558631 0.866041 0.562542 O\n0.532701 0.865709 0.326511 O\n0.032287 0.865792 0.826488 O\n0.333572 0.141634 0.327140 O\n0.833643 0.141787 0.827100 O\n0.807418 0.339428 0.327066 O\n0.306859 0.339475 0.826617 O\n0.560693 0.645687 0.079762 O\n0.058000 0.641039 0.577029 O\n0.078802 0.356174 0.080392 O\n0.584610 0.359109 0.579651 O\n0.285170 0.844678 0.077614 O\n0.784926 0.844461 0.577714 O\n0.772661 0.607213 0.011666 O\n0.266548 0.603974 0.512878 O\n0.835982 0.216124 0.012394 O\n0.336344 0.216351 0.512533 O\n0.383097 0.149944 0.012631 O\n0.882229 0.147157 0.513458 O\n0.632291 0.721700 0.263671 O\n0.132383 0.721526 0.763472 O\n0.088752 0.103956 0.264247 O\n0.589615 0.103982 0.763827 O\n0.015225 0.646982 0.264050 O\n0.515085 0.647106 0.763908 O\n0.281155 0.853611 0.321114 O\n0.781428 0.855095 0.820303 O\n0.573738 0.397908 0.320419 O\n0.073685 0.397882 0.820359 O\n0.824864 0.106454 0.321197 O\n0.324984 0.106654 0.821136 O\n0.576039 0.900880 0.071896 O\n0.074471 0.896871 0.571286 O\n0.314958 0.342198 0.075375 O\n0.825194 0.351513 0.571689 O\n0.032756 0.612858 0.074984 O\n0.532636 0.612851 0.574763 O\n",
"nsites": 180,
"nelements": 5,
"elements": [
"Ca",
"In",
"P",
"Pb",
"O"
],
"chemical_system": "Ca-In-O-P-Pb",
"density": 3.45361406677364,
"density_atomic": 0.07394687258426282,
"volume": 2434.18002289264,
"volume_molar": 8.143874851688613,
"formula_full": "Ca33 In4 P28 Pb3 O112",
"formula_reduced": "Ca33In4P28Pb3O112",
"formula_anonymous": "A3B4C28D33E112",
"energy": -1361.61110505,
"energy_per_atom": -7.564506139166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1284.66710505,
"band_gap": 4.0556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.786000Z",
"spacegroup": 1
},
{
"id": "mp-1080241",
"created_at": "2022-09-04T14:48:27.167102Z",
"structure_string": "Li12 Ge6 S36 O126\n1.0\n-7.403196 -12.822749 -0.000001\n-14.806343 -0.000029 0.000008\n-7.403173 -4.274264 -13.097324\nLi Ge S O\n12 6 36 126\ndirect\n0.645377 0.312455 0.029523 Li\n0.012655 0.645377 0.029525 Li\n0.312448 0.012651 0.029523 Li\n0.354623 0.687545 0.970477 Li\n0.987345 0.354623 0.970475 Li\n0.687552 0.987349 0.970477 Li\n0.848302 0.169255 0.534092 Li\n0.448358 0.848298 0.534093 Li\n0.169253 0.448352 0.534092 Li\n0.151698 0.830745 0.465908 Li\n0.551642 0.151702 0.465907 Li\n0.830747 0.551648 0.465908 Li\n0.916960 0.916963 0.249097 Ge\n0.083040 0.083037 0.750903 Ge\n0.256112 0.256105 0.231660 Ge\n0.743888 0.743895 0.768340 Ge\n0.578751 0.578751 0.263769 Ge\n0.421249 0.421249 0.736231 Ge\n0.845956 0.842701 0.134674 S\n0.176665 0.845957 0.134673 S\n0.842708 0.176667 0.134669 S\n0.154044 0.157299 0.865326 S\n0.823335 0.154043 0.865327 S\n0.157292 0.823333 0.865331 S\n0.423092 0.118455 0.359351 S\n0.099092 0.423087 0.359353 S\n0.118462 0.099096 0.359350 S\n0.576908 0.881545 0.640649 S\n0.900908 0.576913 0.640647 S\n0.881538 0.900904 0.640650 S\n0.505038 0.137126 0.146485 S\n0.211340 0.505039 0.146489 S\n0.137130 0.211334 0.146488 S\n0.494962 0.862874 0.853515 S\n0.788660 0.494961 0.853511 S\n0.862870 0.788666 0.853512 S\n0.730978 0.825551 0.347320 S\n0.096153 0.730970 0.347317 S\n0.825555 0.096152 0.347316 S\n0.269022 0.174449 0.652680 S\n0.903847 0.269030 0.652683 S\n0.174445 0.903848 0.652684 S\n0.502322 0.523015 0.141266 S\n0.833403 0.502332 0.141257 S\n0.523016 0.833396 0.141259 S\n0.497678 0.476985 0.858734 S\n0.166597 0.497669 0.858743 S\n0.476984 0.166604 0.858741 S\n0.765245 0.428868 0.360792 S\n0.445099 0.765245 0.360792 S\n0.428871 0.445102 0.360791 S\n0.234755 0.571132 0.639208 S\n0.554901 0.234755 0.639208 S\n0.571129 0.554898 0.639209 S\n0.925053 0.853585 0.162528 O\n0.058830 0.925058 0.162527 O\n0.853590 0.058831 0.162523 O\n0.074947 0.146415 0.837472 O\n0.941170 0.074942 0.837473 O\n0.146410 0.941169 0.837477 O\n0.778515 0.902689 0.336393 O\n0.982404 0.778518 0.336389 O\n0.902688 0.982404 0.336391 O\n0.221485 0.097311 0.663607 O\n0.017596 0.221482 0.663611 O\n0.097312 0.017596 0.663609 O\n0.493096 0.061728 0.266591 O\n0.178583 0.493089 0.266596 O\n0.061728 0.178584 0.266591 O\n0.506904 0.938272 0.733409 O\n0.821417 0.506911 0.733404 O\n0.938272 0.821416 0.733409 O\n0.729844 0.863912 0.230296 O\n0.175947 0.729847 0.230288 O\n0.863913 0.175949 0.230294 O\n0.270156 0.136088 0.769704 O\n0.824053 0.270153 0.769712 O\n0.136087 0.824051 0.769706 O\n0.335862 0.222723 0.317049 O\n0.124360 0.335859 0.317051 O\n0.222725 0.124364 0.317051 O\n0.664138 0.777277 0.682951 O\n0.875640 0.664141 0.682949 O\n0.777275 0.875636 0.682949 O\n0.814244 0.930772 0.048774 O\n0.206204 0.814252 0.048766 O\n0.930779 0.206196 0.048770 O\n0.185756 0.069228 0.951226 O\n0.793796 0.185748 0.951234 O\n0.069221 0.793804 0.951230 O\n0.800655 0.712604 0.372137 O\n0.114611 0.800653 0.372133 O\n0.712599 0.114606 0.372137 O\n0.199345 0.287396 0.627863 O\n0.885389 0.199347 0.627867 O\n0.287401 0.885394 0.627863 O\n0.380287 0.037524 0.443529 O\n0.138649 0.380283 0.443534 O\n0.037522 0.138654 0.443531 O\n0.619713 0.962476 0.556471 O\n0.861351 0.619717 0.556466 O\n0.962478 0.861346 0.556469 O\n0.884476 0.731884 0.136473 O\n0.247161 0.884478 0.136477 O\n0.731887 0.247165 0.136472 O\n0.115524 0.268116 0.863527 O\n0.752839 0.115522 0.863523 O\n0.268113 0.752835 0.863528 O\n0.572159 0.057837 0.093203 O\n0.276794 0.572163 0.093207 O\n0.057835 0.276786 0.093206 O\n0.427841 0.942163 0.906797 O\n0.723206 0.427837 0.906793 O\n0.942164 0.723214 0.906794 O\n0.540676 0.221522 0.125233 O\n0.112557 0.540687 0.125241 O\n0.221520 0.112559 0.125239 O\n0.459324 0.778478 0.874767 O\n0.887443 0.459313 0.874759 O\n0.778480 0.887441 0.874761 O\n0.617554 0.857933 0.405618 O\n0.118897 0.617550 0.405606 O\n0.857934 0.118898 0.405611 O\n0.382446 0.142067 0.594382 O\n0.881103 0.382450 0.594394 O\n0.142066 0.881102 0.594389 O\n0.589177 0.515576 0.173614 O\n0.721635 0.589181 0.173608 O\n0.515580 0.721633 0.173611 O\n0.410823 0.484424 0.826386 O\n0.278365 0.410819 0.826392 O\n0.484420 0.278367 0.826389 O\n0.387590 0.181496 0.144438 O\n0.286462 0.387595 0.144432 O\n0.181499 0.286468 0.144432 O\n0.612410 0.818504 0.855562 O\n0.713538 0.612405 0.855568 O\n0.818501 0.713532 0.855568 O\n0.655036 0.450950 0.354499 O\n0.539516 0.655036 0.354506 O\n0.450947 0.539519 0.354500 O\n0.344964 0.549050 0.645501 O\n0.460484 0.344964 0.645494 O\n0.549053 0.460481 0.645500 O\n0.495208 0.149900 0.367475 O\n0.987412 0.495205 0.367476 O\n0.149908 0.987417 0.367470 O\n0.504792 0.850100 0.632525 O\n0.012588 0.504795 0.632524 O\n0.850092 0.012583 0.632530 O\n0.445693 0.632201 0.087361 O\n0.834750 0.445699 0.087353 O\n0.632199 0.834751 0.087353 O\n0.554307 0.367799 0.912639 O\n0.165250 0.554301 0.912647 O\n0.367801 0.165249 0.912647 O\n0.797884 0.323760 0.433363 O\n0.445009 0.797887 0.433363 O\n0.323752 0.444999 0.433361 O\n0.202116 0.676240 0.566637 O\n0.554991 0.202113 0.566637 O\n0.676248 0.555001 0.566639 O\n0.849899 0.407206 0.251292 O\n0.491615 0.849896 0.251295 O\n0.407202 0.491604 0.251293 O\n0.150101 0.592794 0.748708 O\n0.508385 0.150104 0.748705 O\n0.592798 0.508396 0.748707 O\n0.546190 0.436884 0.099148 O\n0.917780 0.546190 0.099144 O\n0.436885 0.917779 0.099149 O\n0.453810 0.563116 0.900852 O\n0.082220 0.453810 0.900856 O\n0.563115 0.082221 0.900851 O\n0.769244 0.521067 0.365466 O\n0.344232 0.769249 0.365471 O\n0.521060 0.344234 0.365469 O\n0.230756 0.478933 0.634534 O\n0.655768 0.230751 0.634529 O\n0.478940 0.655766 0.634531 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Li",
"Ge",
"S",
"O"
],
"chemical_system": "Ge-Li-O-S",
"density": 2.463731138847519,
"density_atomic": 0.07238713707345718,
"volume": 2486.6296316891107,
"volume_molar": 8.319352033343767,
"formula_full": "Li12 Ge6 S36 O126",
"formula_reduced": "Li2Ge(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1156.56257615,
"energy_per_atom": -6.425347645277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1070.00057615,
"band_gap": 3.7676,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.305000Z",
"spacegroup": 148
},
{
"id": "mp-600109",
"created_at": "2022-09-04T14:42:43.061249Z",
"structure_string": "Si60 O120\n1.0\n10.069225 0.000000 0.000000\n0.000000 10.069225 0.000000\n0.000000 0.000000 34.484045\nSi O\n60 120\ndirect\n0.099317 0.701565 0.903227 Si\n0.798435 0.099317 0.403227 Si\n0.701565 0.400683 0.403227 Si\n0.599317 0.298435 0.596773 Si\n0.900683 0.201565 0.596773 Si\n0.400683 0.798435 0.903227 Si\n0.201565 0.599317 0.096773 Si\n0.298435 0.900683 0.096773 Si\n0.900683 0.298435 0.096773 Si\n0.201565 0.900683 0.596773 Si\n0.298435 0.599317 0.596773 Si\n0.400683 0.701565 0.403227 Si\n0.099317 0.798435 0.403227 Si\n0.599317 0.201565 0.096773 Si\n0.798435 0.400683 0.903227 Si\n0.701565 0.099317 0.903227 Si\n0.045867 0.045867 0.457241 Si\n0.454133 0.045867 0.957241 Si\n0.045867 0.454133 0.957241 Si\n0.545867 0.954133 0.042759 Si\n0.954133 0.545867 0.042759 Si\n0.454133 0.454133 0.457241 Si\n0.545867 0.545867 0.542759 Si\n0.954133 0.954133 0.542759 Si\n0.095115 0.095115 0.272183 Si\n0.404885 0.095115 0.772183 Si\n0.095115 0.404885 0.772183 Si\n0.595115 0.904885 0.227817 Si\n0.904885 0.595115 0.227817 Si\n0.404885 0.404885 0.272183 Si\n0.595115 0.595115 0.727817 Si\n0.904885 0.904885 0.727817 Si\n0.108626 0.108626 0.745886 Si\n0.391374 0.108626 0.245886 Si\n0.108626 0.391374 0.245886 Si\n0.608626 0.891374 0.754114 Si\n0.891374 0.608626 0.754114 Si\n0.391374 0.391374 0.745886 Si\n0.608626 0.608626 0.254114 Si\n0.891374 0.891374 0.254114 Si\n0.955134 0.955134 0.336498 Si\n0.544866 0.955134 0.836498 Si\n0.955134 0.544866 0.836498 Si\n0.455134 0.044866 0.163502 Si\n0.044866 0.455134 0.163502 Si\n0.544866 0.544866 0.336498 Si\n0.455134 0.455134 0.663502 Si\n0.044866 0.044866 0.663502 Si\n0.144080 0.144080 0.065183 Si\n0.355920 0.144080 0.565183 Si\n0.144080 0.355920 0.565183 Si\n0.644080 0.855920 0.434817 Si\n0.855920 0.644080 0.434817 Si\n0.355920 0.355920 0.065183 Si\n0.644080 0.644080 0.934817 Si\n0.855920 0.855920 0.934817 Si\n0.250000 0.250000 0.489790 Si\n0.250000 0.250000 0.989790 Si\n0.750000 0.750000 0.010210 Si\n0.750000 0.750000 0.510210 Si\n0.006017 0.819745 0.921067 O\n0.680255 0.006017 0.421067 O\n0.819745 0.493983 0.421067 O\n0.506017 0.180255 0.578933 O\n0.993983 0.319745 0.578933 O\n0.493983 0.680255 0.921067 O\n0.319745 0.506017 0.078933 O\n0.180255 0.993983 0.078933 O\n0.993983 0.180255 0.078933 O\n0.319745 0.993983 0.578933 O\n0.180255 0.506017 0.578933 O\n0.493983 0.819745 0.421067 O\n0.006017 0.680255 0.421067 O\n0.506017 0.319745 0.078933 O\n0.680255 0.493983 0.921067 O\n0.819745 0.006017 0.921067 O\n0.034930 0.652502 0.862437 O\n0.847498 0.034930 0.362437 O\n0.652502 0.465070 0.362437 O\n0.534930 0.347498 0.637563 O\n0.965070 0.152502 0.637563 O\n0.465070 0.847498 0.862437 O\n0.152502 0.534930 0.137563 O\n0.347498 0.965070 0.137563 O\n0.965070 0.347498 0.137563 O\n0.152502 0.965070 0.637563 O\n0.347498 0.534930 0.637563 O\n0.465070 0.652502 0.362437 O\n0.034930 0.847498 0.362437 O\n0.534930 0.152502 0.137563 O\n0.847498 0.465070 0.862437 O\n0.652502 0.034930 0.862437 O\n0.106240 0.579574 0.933866 O\n0.920426 0.106240 0.433866 O\n0.579574 0.393760 0.433866 O\n0.606240 0.420426 0.566134 O\n0.893760 0.079574 0.566134 O\n0.393760 0.920426 0.933866 O\n0.079574 0.606240 0.066134 O\n0.420426 0.893760 0.066134 O\n0.893760 0.420426 0.066134 O\n0.079574 0.893760 0.566134 O\n0.420426 0.606240 0.566134 O\n0.393760 0.579574 0.433866 O\n0.106240 0.920426 0.433866 O\n0.606240 0.079574 0.066134 O\n0.920426 0.393760 0.933866 O\n0.579574 0.106240 0.933866 O\n0.250000 0.750000 0.895319 O\n0.750000 0.250000 0.395319 O\n0.750000 0.250000 0.604681 O\n0.250000 0.750000 0.104681 O\n0.750000 0.250000 0.104681 O\n0.250000 0.750000 0.604681 O\n0.250000 0.750000 0.395319 O\n0.750000 0.250000 0.895319 O\n0.159086 0.159086 0.461843 O\n0.340914 0.159086 0.961843 O\n0.159086 0.340914 0.961843 O\n0.659086 0.840914 0.038157 O\n0.840914 0.659086 0.038157 O\n0.340914 0.340914 0.461843 O\n0.659086 0.659086 0.538157 O\n0.840914 0.840914 0.538157 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.003043 0.003043 0.243910 O\n0.496957 0.003043 0.743910 O\n0.003043 0.496957 0.743910 O\n0.503043 0.996957 0.256090 O\n0.996957 0.503043 0.256090 O\n0.496957 0.496957 0.243910 O\n0.503043 0.503043 0.756090 O\n0.996957 0.996957 0.756090 O\n0.063234 0.250355 0.264160 O\n0.249645 0.063234 0.764160 O\n0.250355 0.436766 0.764160 O\n0.563234 0.749645 0.235840 O\n0.936766 0.750355 0.235840 O\n0.436766 0.249645 0.264160 O\n0.750355 0.563234 0.735840 O\n0.749645 0.936766 0.735840 O\n0.936766 0.749645 0.735840 O\n0.750355 0.936766 0.235840 O\n0.749645 0.563234 0.235840 O\n0.436766 0.250355 0.764160 O\n0.063234 0.249645 0.764160 O\n0.563234 0.750355 0.735840 O\n0.249645 0.436766 0.264160 O\n0.250355 0.063234 0.264160 O\n0.060302 0.060302 0.317323 O\n0.439698 0.060302 0.817323 O\n0.060302 0.439698 0.817323 O\n0.560302 0.939698 0.182677 O\n0.939698 0.560302 0.182677 O\n0.439698 0.439698 0.317323 O\n0.560302 0.560302 0.682677 O\n0.939698 0.939698 0.682677 O\n0.121645 0.121645 0.698708 O\n0.378355 0.121645 0.198708 O\n0.121645 0.378355 0.198708 O\n0.621645 0.878355 0.801292 O\n0.878355 0.621645 0.801292 O\n0.378355 0.378355 0.698708 O\n0.621645 0.621645 0.301292 O\n0.878355 0.878355 0.301292 O\n0.156727 0.156727 0.017887 O\n0.343273 0.156727 0.517887 O\n0.156727 0.343273 0.517887 O\n0.656727 0.843273 0.482113 O\n0.843273 0.656727 0.482113 O\n0.343273 0.343273 0.017887 O\n0.656727 0.656727 0.982113 O\n0.843273 0.843273 0.982113 O\n0.250000 0.250000 0.084395 O\n0.250000 0.250000 0.584395 O\n0.750000 0.750000 0.415605 O\n0.750000 0.750000 0.915605 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7121864656288612,
"density_atomic": 0.05148280619203607,
"volume": 3496.3129113160967,
"volume_molar": 11.697382496083852,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1502.9287798,
"energy_per_atom": -8.349604332222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.4887798,
"band_gap": 5.5932,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.115000Z",
"spacegroup": 138
},
{
"id": "mp-684010",
"created_at": "2022-09-04T14:44:26.543217Z",
"structure_string": "K32 Ti20 P8 O32 F88\n1.0\n10.984338 0.000000 0.000000\n0.000000 10.435443 0.000000\n0.000000 3.634901 24.803464\nK Ti P O F\n32 20 8 32 88\ndirect\n0.411302 0.703936 0.302633 K\n0.555646 0.155791 0.302508 K\n0.911302 0.796064 0.197367 K\n0.242334 0.700992 0.146838 K\n0.220691 0.541175 0.722493 K\n0.578601 0.786383 0.505832 K\n0.921399 0.286383 0.005832 K\n0.191267 0.279449 0.351558 K\n0.944354 0.655791 0.802508 K\n0.298376 0.387898 0.056096 K\n0.253802 0.569604 0.449841 K\n0.279309 0.041175 0.222493 K\n0.753802 0.930396 0.050159 K\n0.444354 0.844209 0.697492 K\n0.308733 0.779449 0.851558 K\n0.691267 0.220551 0.148442 K\n0.798376 0.112102 0.443904 K\n0.201624 0.887898 0.556096 K\n0.742334 0.799008 0.353162 K\n0.078601 0.713617 0.994168 K\n0.701624 0.612102 0.943904 K\n0.588698 0.296064 0.697367 K\n0.720691 0.958825 0.777507 K\n0.421399 0.213617 0.494168 K\n0.757666 0.299008 0.853162 K\n0.246198 0.069604 0.949841 K\n0.779309 0.458825 0.277507 K\n0.257666 0.200992 0.646838 K\n0.088698 0.203936 0.802633 K\n0.808733 0.720551 0.648442 K\n0.055646 0.344209 0.197492 K\n0.746198 0.430396 0.550159 K\n0.929391 0.744673 0.496347 Ti\n0.570609 0.244673 0.996347 Ti\n0.579490 0.882828 0.183327 Ti\n0.881820 0.954983 0.904919 Ti\n0.381820 0.545017 0.595081 Ti\n0.421145 0.404314 0.195663 Ti\n0.878921 0.546032 0.101883 Ti\n0.118180 0.045017 0.095081 Ti\n0.078855 0.904314 0.695663 Ti\n0.621079 0.046032 0.601883 Ti\n0.429391 0.755327 0.003653 Ti\n0.921145 0.095686 0.304337 Ti\n0.420510 0.117172 0.816673 Ti\n0.378921 0.953968 0.398117 Ti\n0.578855 0.595686 0.804337 Ti\n0.121079 0.453968 0.898117 Ti\n0.070609 0.255327 0.503653 Ti\n0.618180 0.454983 0.404919 Ti\n0.079490 0.617172 0.316673 Ti\n0.920510 0.382828 0.683327 Ti\n0.587769 0.624291 0.113633 P\n0.915900 0.485398 0.424990 P\n0.415900 0.014602 0.075010 P\n0.084100 0.514602 0.575010 P\n0.412231 0.375709 0.886367 P\n0.584100 0.985398 0.924990 P\n0.087769 0.875709 0.386367 P\n0.912231 0.124291 0.613633 P\n0.101967 0.409581 0.538495 O\n0.441864 0.145996 0.039891 O\n0.384012 0.271713 0.849787 O\n0.481265 0.537726 0.137043 O\n0.202481 0.959991 0.390355 O\n0.981265 0.962274 0.362957 O\n0.898033 0.590419 0.461505 O\n0.297519 0.459991 0.890355 O\n0.702481 0.540009 0.109645 O\n0.518735 0.462274 0.862957 O\n0.798461 0.473460 0.392283 O\n0.201539 0.526540 0.607717 O\n0.558136 0.854004 0.960109 O\n0.701539 0.973460 0.892283 O\n0.797519 0.040009 0.609645 O\n0.058136 0.645996 0.539891 O\n0.941864 0.354004 0.460109 O\n0.115988 0.771713 0.349787 O\n0.524339 0.977383 0.113486 O\n0.884012 0.228287 0.650213 O\n0.298461 0.026540 0.107717 O\n0.615988 0.728287 0.150213 O\n0.555381 0.692713 0.056728 O\n0.024339 0.522617 0.386514 O\n0.398033 0.909581 0.038495 O\n0.444619 0.307287 0.943272 O\n0.601967 0.090419 0.961505 O\n0.055381 0.807287 0.443272 O\n0.475661 0.022617 0.886514 O\n0.018735 0.037726 0.637043 O\n0.944619 0.192713 0.556728 O\n0.975661 0.477383 0.613486 O\n0.637891 0.796372 0.249496 F\n0.852776 0.221177 0.249279 F\n0.734251 0.951354 0.162056 F\n0.895969 0.087350 0.844508 F\n0.193533 0.160182 0.546102 F\n0.563833 0.724408 0.849080 F\n0.195500 0.318088 0.453916 F\n0.876182 0.080687 0.951466 F\n0.128684 0.453596 0.973485 F\n0.374772 0.670498 0.642473 F\n0.879596 0.728889 0.092748 F\n0.543831 0.381184 0.033953 F\n0.352486 0.676059 0.535616 F\n0.043831 0.118816 0.466047 F\n0.693533 0.339818 0.953898 F\n0.082067 0.136533 0.278373 F\n0.063833 0.775592 0.650920 F\n0.647224 0.721177 0.749279 F\n0.607975 0.043108 0.678671 F\n0.625228 0.329502 0.357527 F\n0.764262 0.058488 0.334872 F\n0.604031 0.587350 0.344508 F\n0.235738 0.941512 0.665129 F\n0.113205 0.637610 0.887486 F\n0.376182 0.419313 0.548534 F\n0.862109 0.296372 0.749496 F\n0.628684 0.046404 0.526515 F\n0.137891 0.703628 0.250504 F\n0.735738 0.558488 0.834871 F\n0.852486 0.823941 0.964384 F\n0.948021 0.448209 0.901957 F\n0.917933 0.863467 0.721627 F\n0.456169 0.618816 0.966047 F\n0.395969 0.412650 0.655492 F\n0.084121 0.328973 0.699873 F\n0.107975 0.456892 0.821329 F\n0.379596 0.771111 0.407252 F\n0.125228 0.170498 0.142473 F\n0.417933 0.636533 0.778373 F\n0.147514 0.176059 0.035616 F\n0.597774 0.466746 0.760911 F\n0.448021 0.051791 0.598043 F\n0.892025 0.543108 0.178671 F\n0.806467 0.839818 0.453898 F\n0.695500 0.181912 0.046084 F\n0.584121 0.171027 0.800127 F\n0.915879 0.671027 0.300127 F\n0.765749 0.451354 0.662056 F\n0.123818 0.919313 0.048534 F\n0.371316 0.953596 0.473485 F\n0.234251 0.548646 0.337944 F\n0.050038 0.936151 0.913054 F\n0.120404 0.271111 0.907252 F\n0.804500 0.681912 0.546084 F\n0.097774 0.033254 0.739089 F\n0.956169 0.881184 0.533953 F\n0.936167 0.224408 0.349080 F\n0.582067 0.363467 0.221627 F\n0.647514 0.323941 0.464384 F\n0.452597 0.968278 0.783769 F\n0.051979 0.551791 0.098043 F\n0.551979 0.948209 0.401957 F\n0.264262 0.441512 0.165128 F\n0.613205 0.862390 0.612514 F\n0.402226 0.533254 0.239089 F\n0.306467 0.660182 0.046102 F\n0.874772 0.829502 0.857527 F\n0.386795 0.137610 0.387486 F\n0.147224 0.778823 0.750721 F\n0.265749 0.048646 0.837944 F\n0.449962 0.436151 0.413054 F\n0.949962 0.063849 0.086946 F\n0.952597 0.531722 0.716231 F\n0.871316 0.546404 0.026515 F\n0.304500 0.818088 0.953916 F\n0.620404 0.228889 0.592748 F\n0.104031 0.912650 0.155492 F\n0.352776 0.278823 0.250721 F\n0.550038 0.563849 0.586946 F\n0.436167 0.275592 0.150920 F\n0.047403 0.468278 0.283769 F\n0.547403 0.031722 0.216231 F\n0.362109 0.203628 0.750504 F\n0.902226 0.966746 0.260911 F\n0.623818 0.580687 0.451466 F\n0.392025 0.956892 0.321329 F\n0.886795 0.362390 0.112514 F\n0.415879 0.828973 0.199873 F\n",
"nsites": 180,
"nelements": 5,
"elements": [
"K",
"Ti",
"P",
"O",
"F"
],
"chemical_system": "F-K-O-P-Ti",
"density": 2.710071924315754,
"density_atomic": 0.06331044833423076,
"volume": 2843.132606639233,
"volume_molar": 9.512080420292873,
"formula_full": "K32 Ti20 P8 O32 F88",
"formula_reduced": "K8Ti5P2(O4F11)2",
"formula_anonymous": "A2B5C8D8E22",
"energy": -1178.54051275,
"energy_per_atom": -6.547447293055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1115.90051275,
"band_gap": 3.1144,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.248000Z",
"spacegroup": 14
},
{
"id": "mp-1197599",
"created_at": "2022-09-04T14:45:09.599122Z",
"structure_string": "Ag12 Sn6 S36 O126\n1.0\n0.000007 -0.000001 -10.613422\n-8.495337 -14.714362 0.000004\n-8.495355 14.714373 0.000007\nAg Sn S O\n12 6 36 126\ndirect\n0.436190 0.997303 0.635967 Ag\n0.436190 0.364032 0.361335 Ag\n0.436191 0.638665 0.002698 Ag\n0.563810 0.002697 0.364033 Ag\n0.563810 0.635969 0.638665 Ag\n0.563809 0.361335 0.997302 Ag\n0.923343 0.010897 0.696906 Ag\n0.923344 0.303091 0.313989 Ag\n0.923343 0.686012 0.989104 Ag\n0.076657 0.989103 0.303094 Ag\n0.076656 0.696909 0.686011 Ag\n0.076657 0.313988 0.010896 Ag\n0.218041 0.666683 0.333342 Sn\n0.781959 0.333317 0.666658 Sn\n0.275284 0.333319 0.666660 Sn\n0.724716 0.666681 0.333340 Sn\n0.743531 -0.000000 0.000000 Sn\n0.256469 0.000000 -0.000000 Sn\n0.165051 0.517233 0.841898 S\n0.165052 0.158103 0.675338 S\n0.165050 0.324667 0.482768 S\n0.834949 0.482767 0.158102 S\n0.834948 0.841897 0.324662 S\n0.834950 0.675333 0.517232 S\n0.142486 0.647095 0.139683 S\n0.142485 0.860316 0.507414 S\n0.142483 0.492587 0.352901 S\n0.857514 0.352905 0.860317 S\n0.857515 0.139684 0.492586 S\n0.857517 0.507413 0.647099 S\n0.312211 0.506572 0.126402 S\n0.312209 0.873601 0.380172 S\n0.312208 0.619826 0.493428 S\n0.687789 0.493428 0.873598 S\n0.687791 0.126399 0.619828 S\n0.687792 0.380174 0.506572 S\n0.832360 0.147827 0.937085 S\n0.832360 0.062916 0.210743 S\n0.832360 0.789257 0.852173 S\n0.167639 0.852173 0.062915 S\n0.167640 0.937084 0.789257 S\n0.167639 0.210743 0.147827 S\n0.368659 0.545552 0.744848 S\n0.368659 0.255153 0.800706 S\n0.368655 0.199295 0.454446 S\n0.631341 0.454448 0.255152 S\n0.631340 0.744847 0.199294 S\n0.631345 0.800705 0.545554 S\n0.653650 0.007887 0.821960 S\n0.653649 0.178041 0.185928 S\n0.653649 0.814072 0.992112 S\n0.346350 0.992113 0.178040 S\n0.346351 0.821959 0.814072 S\n0.346351 0.185928 0.007888 S\n0.107431 0.677305 0.238121 O\n0.107429 0.761881 0.439188 O\n0.107433 0.560815 0.322694 O\n0.892569 0.322695 0.761879 O\n0.892571 0.238119 0.560812 O\n0.892567 0.439185 0.677306 O\n0.157861 0.415467 0.774879 O\n0.157857 0.225119 0.640588 O\n0.157861 0.359412 0.584533 O\n0.842139 0.584533 0.225121 O\n0.842143 0.774881 0.359412 O\n0.842139 0.640588 0.415467 O\n0.858123 0.081231 0.970656 O\n0.858124 0.029344 0.110575 O\n0.858124 0.889425 0.918769 O\n0.141877 0.918769 0.029344 O\n0.141876 0.970656 0.889425 O\n0.141876 0.110575 0.081231 O\n0.218792 0.558051 0.777919 O\n0.218791 0.222082 0.780131 O\n0.218793 0.219868 0.441951 O\n0.781208 0.441949 0.222081 O\n0.781209 0.777918 0.219869 O\n0.781207 0.780132 0.558049 O\n0.332116 0.575806 0.226363 O\n0.332120 0.773640 0.349444 O\n0.332120 0.650555 0.424194 O\n0.667884 0.424194 0.773637 O\n0.667880 0.226360 0.650556 O\n0.667880 0.349445 0.575806 O\n0.628430 0.978510 0.891949 O\n0.628431 0.108051 0.086561 O\n0.628430 0.913439 0.021490 O\n0.371570 0.021490 0.108051 O\n0.371569 0.891949 0.913439 O\n0.371570 0.086561 0.978510 O\n0.692529 0.115869 0.886565 O\n0.692529 0.113434 0.229304 O\n0.692529 0.770696 0.884131 O\n0.307471 0.884131 0.113435 O\n0.307471 0.886566 0.770696 O\n0.307471 0.229304 0.115869 O\n0.760595 0.961112 0.765328 O\n0.760595 0.234672 0.195784 O\n0.760595 0.804216 0.038888 O\n0.239405 0.038888 0.234672 O\n0.239405 0.765328 0.804216 O\n0.239405 0.195784 0.961112 O\n0.536563 0.011079 0.781770 O\n0.536562 0.218230 0.229309 O\n0.536563 0.770691 0.988920 O\n0.463437 0.988921 0.218230 O\n0.463438 0.781770 0.770691 O\n0.463437 0.229309 0.011080 O\n0.364806 0.570093 0.675255 O\n0.364806 0.324748 0.894837 O\n0.364806 0.105164 0.429913 O\n0.635194 0.429907 0.324745 O\n0.635194 0.675252 0.105163 O\n0.635194 0.894836 0.570087 O\n0.254537 0.537802 0.913319 O\n0.254538 0.086683 0.624481 O\n0.254538 0.375517 0.462199 O\n0.745463 0.462198 0.086681 O\n0.745462 0.913317 0.375519 O\n0.745462 0.624483 0.537801 O\n0.276784 0.418098 0.109576 O\n0.276783 0.890419 0.308520 O\n0.276784 0.691479 0.581900 O\n0.723216 0.581902 0.890424 O\n0.723217 0.109581 0.691480 O\n0.723216 0.308521 0.418100 O\n0.252162 0.692879 0.132494 O\n0.252164 0.867504 0.560383 O\n0.252163 0.439615 0.307123 O\n0.747838 0.307121 0.867506 O\n0.747836 0.132496 0.439617 O\n0.747837 0.560385 0.692877 O\n0.179664 0.539644 0.098932 O\n0.179665 0.901064 0.440709 O\n0.179666 0.559289 0.460357 O\n0.820336 0.460356 0.901068 O\n0.820335 0.098936 0.559291 O\n0.820334 0.440711 0.539643 O\n0.414143 0.513828 0.074242 O\n0.414145 0.925753 0.439585 O\n0.414145 0.560413 0.486170 O\n0.585857 0.486172 0.925758 O\n0.585855 0.074247 0.560415 O\n0.585855 0.439587 0.513830 O\n0.029114 0.641999 0.091318 O\n0.029113 0.908679 0.550678 O\n0.029115 0.449316 0.358002 O\n0.970886 0.358001 0.908682 O\n0.970887 0.091321 0.449322 O\n0.970885 0.550684 0.641998 O\n0.040146 0.553705 0.864194 O\n0.040146 0.135810 0.689510 O\n0.040146 0.310490 0.446297 O\n0.959854 0.446295 0.135806 O\n0.959854 0.864190 0.310490 O\n0.959854 0.689510 0.553703 O\n0.392174 0.444253 0.705691 O\n0.392176 0.294310 0.738564 O\n0.392178 0.261437 0.555746 O\n0.607826 0.555747 0.294309 O\n0.607824 0.705690 0.261436 O\n0.607822 0.738563 0.444254 O\n0.924730 0.134664 0.869230 O\n0.924730 0.130770 0.265434 O\n0.924730 0.734566 0.865336 O\n0.075270 0.865336 0.130770 O\n0.075270 0.869230 0.734566 O\n0.075270 0.265434 0.134664 O\n0.808562 0.238595 0.008933 O\n0.808562 0.991067 0.229661 O\n0.808562 0.770338 0.761405 O\n0.191438 0.761405 0.991067 O\n0.191438 0.008933 0.770339 O\n0.191438 0.229662 0.238595 O\n0.446485 0.597588 0.823098 O\n0.446486 0.176904 0.774486 O\n0.446486 0.225514 0.402418 O\n0.553515 0.402412 0.176902 O\n0.553514 0.823096 0.225514 O\n0.553514 0.774486 0.597582 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ag",
"Sn",
"S",
"O"
],
"chemical_system": "Ag-O-S-Sn",
"density": 3.239771387457854,
"density_atomic": 0.06783665216084928,
"volume": 2653.432831166215,
"volume_molar": 8.877414448049034,
"formula_full": "Ag12 Sn6 S36 O126",
"formula_reduced": "Ag2Sn(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1121.5633885900002,
"energy_per_atom": -6.23090771438889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.00138859,
"band_gap": 2.4704,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.023000Z",
"spacegroup": 147
},
{
"id": "mp-1204115",
"created_at": "2022-09-04T14:47:10.392757Z",
"structure_string": "Cd8 H72 C32 O68\n1.0\n-7.067156 0.000000 1.169430\n-0.020240 0.000000 -16.329076\n0.000000 -16.219973 0.000000\nCd H C O\n8 72 32 68\ndirect\n0.511816 0.551269 0.243598 Cd\n0.011816 0.051269 0.256402 Cd\n0.488184 0.448731 0.756402 Cd\n0.988184 0.948731 0.743598 Cd\n0.475780 0.751726 0.549498 Cd\n0.975780 0.251726 0.950502 Cd\n0.524220 0.248274 0.450502 Cd\n0.024220 0.748274 0.049498 Cd\n0.875597 0.829574 0.510668 H\n0.375597 0.329574 0.989332 H\n0.124403 0.170426 0.489332 H\n0.624403 0.670426 0.010668 H\n0.867396 0.802862 0.606489 H\n0.367396 0.302862 0.893511 H\n0.132604 0.197138 0.393511 H\n0.632604 0.697138 0.106489 H\n0.088294 0.689868 0.487155 H\n0.588294 0.189868 0.012845 H\n0.911706 0.310132 0.512845 H\n0.411706 0.810132 0.987155 H\n0.075422 0.666975 0.584953 H\n0.575422 0.166975 0.915047 H\n0.924578 0.333025 0.415047 H\n0.424578 0.833025 0.084953 H\n0.529214 0.600704 0.618494 H\n0.029214 0.100704 0.881506 H\n0.470786 0.399296 0.381506 H\n0.970786 0.899296 0.118494 H\n0.437176 0.580829 0.529988 H\n0.937176 0.080829 0.970012 H\n0.562824 0.419171 0.470012 H\n0.062824 0.919171 0.029988 H\n0.428736 0.902655 0.467763 H\n0.928736 0.402655 0.032237 H\n0.571264 0.097345 0.532237 H\n0.071264 0.597345 0.967763 H\n0.273351 0.894626 0.538643 H\n0.773351 0.394626 0.961357 H\n0.726649 0.105374 0.461357 H\n0.226649 0.605374 0.038643 H\n0.784949 0.611485 0.369041 H\n0.284949 0.111485 0.130959 H\n0.215051 0.388515 0.630959 H\n0.715051 0.888515 0.869041 H\n0.588821 0.635832 0.391935 H\n0.088821 0.135832 0.108065 H\n0.411179 0.364168 0.608065 H\n0.911179 0.864168 0.891935 H\n0.207926 0.567779 0.355811 H\n0.707926 0.067779 0.144189 H\n0.792074 0.432221 0.644189 H\n0.292074 0.932221 0.855811 H\n0.137908 0.485161 0.309979 H\n0.637908 0.985161 0.190021 H\n0.862092 0.514839 0.690021 H\n0.362092 0.014839 0.809979 H\n0.426242 0.472094 0.092678 H\n0.926242 0.972094 0.407322 H\n0.573758 0.527906 0.907322 H\n0.073758 0.027906 0.592678 H\n0.232025 0.493148 0.122693 H\n0.732025 0.993148 0.377307 H\n0.767975 0.506852 0.877307 H\n0.267975 0.006852 0.622693 H\n0.906147 0.607839 0.193001 H\n0.406147 0.107839 0.306999 H\n0.093853 0.392161 0.806999 H\n0.593853 0.892161 0.693001 H\n0.879758 0.510259 0.174647 H\n0.379758 0.010259 0.325353 H\n0.120242 0.489741 0.825353 H\n0.620242 0.989741 0.674647 H\n0.743177 0.535253 0.510798 H\n0.243177 0.035253 0.989202 H\n0.256823 0.464747 0.489202 H\n0.756823 0.964747 0.010798 H\n0.851708 0.465572 0.475910 H\n0.351708 0.965572 0.024090 H\n0.148292 0.534428 0.524090 H\n0.648292 0.034428 0.975910 H\n0.503575 0.770588 0.342514 C\n0.003575 0.270588 0.157486 C\n0.496425 0.229412 0.657486 C\n0.996425 0.729412 0.842514 C\n0.501154 0.858722 0.324722 C\n0.001154 0.358722 0.175278 C\n0.498846 0.141278 0.675278 C\n0.998846 0.641278 0.824722 C\n0.515670 0.842364 0.235825 C\n0.015670 0.342364 0.264175 C\n0.484330 0.157636 0.764175 C\n0.984330 0.657636 0.735825 C\n0.517694 0.753881 0.253579 C\n0.017694 0.253881 0.246421 C\n0.482306 0.246119 0.746421 C\n0.982306 0.746119 0.753579 C\n0.484366 0.737973 0.754030 C\n0.984366 0.237973 0.745970 C\n0.515634 0.262027 0.245970 C\n0.015634 0.762027 0.254030 C\n0.491909 0.650078 0.769965 C\n0.991909 0.150078 0.730035 C\n0.508091 0.349922 0.230035 C\n0.008091 0.849922 0.269965 C\n0.495517 0.665375 0.859618 C\n0.995517 0.165375 0.640382 C\n0.504483 0.334625 0.140382 C\n0.004483 0.834625 0.359618 C\n0.488823 0.754324 0.843764 C\n0.988823 0.254324 0.656236 C\n0.511177 0.245676 0.156236 C\n0.011177 0.745676 0.343764 C\n0.499966 0.725903 0.406459 O\n0.999966 0.225903 0.093541 O\n0.500034 0.274097 0.593541 O\n0.000034 0.774097 0.906459 O\n0.492710 0.923110 0.367545 O\n0.992710 0.423110 0.132455 O\n0.507290 0.076890 0.632455 O\n0.007290 0.576890 0.867545 O\n0.525066 0.886097 0.171818 O\n0.025066 0.386097 0.328182 O\n0.474934 0.113903 0.828182 O\n0.974934 0.613903 0.671818 O\n0.530999 0.691706 0.209024 O\n0.030999 0.191706 0.290976 O\n0.469001 0.308294 0.790976 O\n0.969001 0.808294 0.709024 O\n0.480570 0.782931 0.690612 O\n0.980570 0.282931 0.809388 O\n0.519430 0.217069 0.309388 O\n0.019430 0.717069 0.190612 O\n0.499704 0.588150 0.723474 O\n0.999704 0.088150 0.776526 O\n0.500296 0.411850 0.276526 O\n0.000296 0.911850 0.223474 O\n0.507736 0.621757 0.923132 O\n0.007736 0.121757 0.576868 O\n0.492264 0.378243 0.076868 O\n0.992264 0.878243 0.423132 O\n0.493273 0.818004 0.887878 O\n0.993273 0.318004 0.612122 O\n0.506727 0.181996 0.112122 O\n0.006727 0.681996 0.387878 O\n0.798414 0.796499 0.553539 O\n0.298414 0.296499 0.946461 O\n0.201586 0.203501 0.446461 O\n0.701586 0.703501 0.053539 O\n0.162641 0.685431 0.538560 O\n0.662641 0.185431 0.961440 O\n0.837359 0.314569 0.461440 O\n0.337359 0.814569 0.038560 O\n0.544589 0.615608 0.558853 O\n0.044589 0.115608 0.941147 O\n0.455411 0.384392 0.441147 O\n0.955411 0.884392 0.058853 O\n0.399651 0.882777 0.525476 O\n0.899651 0.382777 0.974524 O\n0.600349 0.117223 0.474524 O\n0.100349 0.617223 0.025476 O\n0.648516 0.588223 0.371875 O\n0.148516 0.088223 0.128125 O\n0.351484 0.411777 0.628125 O\n0.851484 0.911777 0.871875 O\n0.210150 0.542342 0.301225 O\n0.710150 0.042342 0.198775 O\n0.789850 0.457658 0.698775 O\n0.289850 0.957658 0.801225 O\n0.365127 0.519172 0.114327 O\n0.865127 0.019172 0.385673 O\n0.634873 0.480828 0.885673 O\n0.134873 0.980828 0.614327 O\n0.813362 0.555950 0.191537 O\n0.313362 0.055950 0.308463 O\n0.186638 0.444050 0.808463 O\n0.686638 0.944050 0.691537 O\n0.766599 0.478253 0.519300 O\n0.266599 0.978253 0.980700 O\n0.233401 0.521747 0.480700 O\n0.733401 0.021747 0.019300 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.1678711940586797,
"density_atomic": 0.09614507055945201,
"volume": 1872.1708658864177,
"volume_molar": 6.263598045077273,
"formula_full": "Cd8 H72 C32 O68",
"formula_reduced": "Cd2H18C8O17",
"formula_anonymous": "A2B8C17D18",
"energy": -1087.53520039,
"energy_per_atom": -6.041862224388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1040.81920039,
"band_gap": 2.7825,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.258000Z",
"spacegroup": 14
},
{
"id": "mp-1182737",
"created_at": "2022-09-04T14:47:02.667355Z",
"structure_string": "Cs12 Si6 S36 O126\n1.0\n17.154699 -0.000008 0.000010\n-8.577356 14.856402 0.000002\n0.000007 0.000005 12.008145\nCs Si S O\n12 6 36 126\ndirect\n0.694577 0.005918 0.418893 Cs\n0.311338 0.305425 0.418895 Cs\n0.994086 0.688653 0.418898 Cs\n0.305423 0.994082 0.581107 Cs\n0.688662 0.694575 0.581105 Cs\n0.005914 0.311347 0.581102 Cs\n0.642617 0.993238 0.922586 Cs\n0.350619 0.357385 0.922583 Cs\n0.006764 0.649377 0.922584 Cs\n0.357383 0.006762 0.077414 Cs\n0.649381 0.642615 0.077417 Cs\n0.993236 0.350623 0.077416 Cs\n1.000000 1.000000 0.209157 Si\n0.000000 0.000000 0.790843 Si\n0.333336 0.666668 0.283109 Si\n0.666664 0.333332 0.716891 Si\n0.666664 0.333332 0.281138 Si\n0.333336 0.666668 0.718862 Si\n0.808924 0.942576 0.130770 S\n0.133653 0.191077 0.130770 S\n0.057423 0.866347 0.130772 S\n0.191076 0.057424 0.869230 S\n0.866347 0.808923 0.869230 S\n0.942577 0.133653 0.869228 S\n0.827171 0.850055 0.322487 S\n0.022885 0.172829 0.322488 S\n0.149943 0.977114 0.322487 S\n0.172829 0.149945 0.677513 S\n0.977115 0.827171 0.677512 S\n0.850057 0.022886 0.677513 S\n0.618998 0.145302 0.634066 S\n0.526302 0.381000 0.634066 S\n0.854694 0.473695 0.634065 S\n0.381002 0.854698 0.365934 S\n0.473698 0.619000 0.365934 S\n0.145306 0.526305 0.365935 S\n0.482915 0.845686 0.178713 S\n0.362774 0.517087 0.178713 S\n0.154317 0.637229 0.178713 S\n0.517085 0.154314 0.821287 S\n0.637226 0.482913 0.821287 S\n0.845683 0.362771 0.821287 S\n0.477962 0.192666 0.360711 S\n0.714703 0.522034 0.360711 S\n0.807330 0.285296 0.360711 S\n0.522038 0.807334 0.639289 S\n0.285297 0.477966 0.639289 S\n0.192670 0.714704 0.639289 S\n0.298756 0.807721 0.834965 S\n0.508969 0.701249 0.834965 S\n0.192281 0.491035 0.834963 S\n0.701244 0.192279 0.165035 S\n0.491031 0.298751 0.165035 S\n0.807719 0.508965 0.165037 S\n0.787169 0.998825 0.196447 O\n0.211656 0.212831 0.196448 O\n0.001176 0.788345 0.196448 O\n0.212831 0.001175 0.803553 O\n0.788344 0.787169 0.803552 O\n0.998824 0.211655 0.803552 O\n0.909753 0.981073 0.118826 O\n0.071320 0.090247 0.118827 O\n0.018927 0.928680 0.118826 O\n0.090247 0.018927 0.881174 O\n0.928680 0.909753 0.881173 O\n0.981073 0.071320 0.881174 O\n0.765782 0.908932 0.025635 O\n0.143150 0.234217 0.025635 O\n0.091068 0.856851 0.025634 O\n0.234218 0.091068 0.974365 O\n0.856850 0.765783 0.974365 O\n0.908932 0.143149 0.974366 O\n0.927096 0.907790 0.297033 O\n0.980693 0.072904 0.297034 O\n0.092210 0.019306 0.297033 O\n0.072904 0.092210 0.702967 O\n0.019307 0.927096 0.702966 O\n0.907790 0.980694 0.702967 O\n0.798061 0.890872 0.404822 O\n0.092810 0.201939 0.404823 O\n0.109128 0.907190 0.404821 O\n0.201939 0.109128 0.595178 O\n0.907190 0.798061 0.595177 O\n0.890872 0.092810 0.595179 O\n0.779043 0.848261 0.202063 O\n0.069219 0.220958 0.202063 O\n0.151739 0.930782 0.202062 O\n0.220957 0.151739 0.797937 O\n0.930781 0.779042 0.797937 O\n0.848261 0.069218 0.797938 O\n0.521459 0.112660 0.697736 O\n0.591201 0.478539 0.697736 O\n0.887333 0.408796 0.697735 O\n0.478541 0.887340 0.302264 O\n0.408799 0.521461 0.302264 O\n0.112667 0.591204 0.302265 O\n0.657904 0.246616 0.626562 O\n0.588707 0.342090 0.626563 O\n0.753379 0.411289 0.626563 O\n0.342096 0.753384 0.373438 O\n0.411293 0.657910 0.373437 O\n0.246621 0.588711 0.373437 O\n0.591472 0.105954 0.525695 O\n0.514482 0.408527 0.525695 O\n0.894041 0.485517 0.525695 O\n0.408528 0.894046 0.474305 O\n0.485518 0.591473 0.474305 O\n0.105959 0.514483 0.474305 O\n0.421908 0.744880 0.194382 O\n0.322978 0.578097 0.194380 O\n0.255124 0.677028 0.194381 O\n0.578092 0.255120 0.805618 O\n0.677022 0.421903 0.805620 O\n0.744876 0.322972 0.805619 O\n0.671894 0.121229 0.703030 O\n0.449333 0.328106 0.703032 O\n0.878768 0.550664 0.703031 O\n0.328106 0.878771 0.296970 O\n0.550667 0.671894 0.296968 O\n0.121232 0.449336 0.296969 O\n0.447858 0.880497 0.095974 O\n0.432641 0.552142 0.095972 O\n0.119506 0.567362 0.095974 O\n0.552142 0.119503 0.904026 O\n0.567359 0.447858 0.904028 O\n0.880494 0.432638 0.904026 O\n0.575404 0.869077 0.172640 O\n0.293674 0.424600 0.172641 O\n0.130928 0.706328 0.172643 O\n0.424596 0.130923 0.827360 O\n0.706326 0.575400 0.827359 O\n0.869072 0.293672 0.827357 O\n0.803556 0.757968 0.336241 O\n0.954412 0.196445 0.336244 O\n0.242032 0.045588 0.336241 O\n0.196444 0.242032 0.663759 O\n0.045588 0.803555 0.663756 O\n0.757968 0.954412 0.663759 O\n0.578005 0.258812 0.371914 O\n0.680802 0.421991 0.371914 O\n0.741184 0.319193 0.371915 O\n0.421995 0.741188 0.628086 O\n0.319198 0.578009 0.628086 O\n0.258816 0.680807 0.628085 O\n0.348755 0.757909 0.805876 O\n0.409159 0.651251 0.805876 O\n0.242096 0.590846 0.805877 O\n0.651245 0.242091 0.194124 O\n0.590841 0.348749 0.194124 O\n0.757904 0.409154 0.194123 O\n0.434173 0.184248 0.465352 O\n0.750074 0.565823 0.465352 O\n0.815750 0.249926 0.465352 O\n0.565827 0.815752 0.534648 O\n0.249926 0.434177 0.534648 O\n0.184250 0.750074 0.534648 O\n0.459225 0.113579 0.299373 O\n0.654353 0.540773 0.299372 O\n0.886417 0.345648 0.299373 O\n0.540775 0.886421 0.700627 O\n0.345647 0.459227 0.700628 O\n0.113583 0.654352 0.700627 O\n0.443319 0.251161 0.285775 O\n0.807840 0.556675 0.285777 O\n0.748836 0.192160 0.285776 O\n0.556681 0.748839 0.714225 O\n0.192160 0.443325 0.714223 O\n0.251164 0.807840 0.714224 O\n0.361390 0.901506 0.850524 O\n0.540119 0.638612 0.850525 O\n0.098498 0.459887 0.850523 O\n0.638610 0.098494 0.149476 O\n0.459881 0.361388 0.149475 O\n0.901502 0.540113 0.149477 O\n0.228983 0.760230 0.915385 O\n0.531252 0.771020 0.915386 O\n0.239770 0.468750 0.915385 O\n0.771017 0.239770 0.084615 O\n0.468748 0.228980 0.084614 O\n0.760230 0.531250 0.084615 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Cs",
"Si",
"S",
"O"
],
"chemical_system": "Cs-O-S-Si",
"density": 2.676974604736693,
"density_atomic": 0.05881660516876427,
"volume": 3060.3602415256805,
"volume_molar": 10.238844528208471,
"formula_full": "Cs12 Si6 S36 O126",
"formula_reduced": "Cs2Si(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1172.78860131,
"energy_per_atom": -6.5154922295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.22660131,
"band_gap": 5.2785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.775000Z",
"spacegroup": 147
},
{
"id": "mp-782100",
"created_at": "2022-09-04T14:46:52.911571Z",
"structure_string": "As16 H96 C32 S28 N8\n1.0\n10.028925 0.000000 0.022143\n0.000000 17.160335 0.000000\n-1.816956 0.000000 14.218667\nAs H C S N\n16 96 32 28 8\ndirect\n0.051319 0.235859 0.786305 As\n0.103783 0.751260 0.665349 As\n0.206312 0.308133 0.261296 As\n0.282162 0.768501 0.474281 As\n0.217838 0.268501 0.025719 As\n0.396217 0.251260 0.834651 As\n0.293688 0.808133 0.238704 As\n0.448681 0.735859 0.713695 As\n0.551319 0.264141 0.286305 As\n0.706312 0.191867 0.761296 As\n0.603783 0.748740 0.165349 As\n0.782162 0.731499 0.974281 As\n0.717838 0.231499 0.525719 As\n0.793688 0.691867 0.738704 As\n0.896217 0.248740 0.334651 As\n0.948681 0.764141 0.213695 As\n0.028608 0.943043 0.893242 H\n0.107560 0.036413 0.878658 H\n0.047575 0.452032 0.579644 H\n0.117480 0.959623 0.793992 H\n0.150021 0.834952 0.950212 H\n0.056949 0.069414 0.377937 H\n0.169114 0.531503 0.921465 H\n0.147241 0.449128 0.692492 H\n0.143483 0.536741 0.623364 H\n0.032707 0.603766 0.020040 H\n0.116308 0.156844 0.504873 H\n0.212400 0.666769 0.942746 H\n0.080366 0.533882 0.113677 H\n0.156985 0.012491 0.540087 H\n0.168500 0.334146 0.536176 H\n0.106022 0.636421 0.134210 H\n0.238497 0.836642 0.848289 H\n0.163473 0.444999 0.434731 H\n0.182179 0.006021 0.337793 H\n0.176944 0.107299 0.306740 H\n0.261503 0.336642 0.651711 H\n0.331500 0.834146 0.963824 H\n0.235699 0.205927 0.441867 H\n0.343015 0.512491 0.959913 H\n0.243287 0.535019 0.475305 H\n0.157621 0.952412 0.052167 H\n0.287600 0.166769 0.557254 H\n0.383692 0.656844 0.995127 H\n0.283382 0.963595 0.484063 H\n0.356517 0.036741 0.876636 H\n0.352759 0.949128 0.807508 H\n0.216618 0.463595 0.015937 H\n0.330886 0.031503 0.578535 H\n0.349979 0.334952 0.549788 H\n0.342379 0.452412 0.447833 H\n0.256713 0.035019 0.024695 H\n0.382520 0.459623 0.706008 H\n0.264301 0.705927 0.058133 H\n0.452425 0.952032 0.920356 H\n0.392440 0.536413 0.621342 H\n0.323056 0.607299 0.193260 H\n0.317821 0.506021 0.162207 H\n0.336527 0.944999 0.065269 H\n0.393978 0.136421 0.365790 H\n0.419634 0.033882 0.386323 H\n0.471392 0.443043 0.606758 H\n0.467293 0.103766 0.479960 H\n0.556949 0.430586 0.877937 H\n0.443051 0.569414 0.122063 H\n0.532707 0.896234 0.520040 H\n0.528608 0.556957 0.393242 H\n0.580366 0.966118 0.613677 H\n0.606022 0.863579 0.634210 H\n0.663473 0.055001 0.934731 H\n0.682179 0.493979 0.837793 H\n0.676944 0.392701 0.806740 H\n0.607560 0.463587 0.378658 H\n0.547575 0.047968 0.079644 H\n0.735699 0.294073 0.941867 H\n0.617480 0.540377 0.293992 H\n0.743287 0.964981 0.975305 H\n0.657621 0.547588 0.552167 H\n0.650021 0.665048 0.450212 H\n0.669114 0.968497 0.421465 H\n0.783382 0.536405 0.984063 H\n0.647241 0.050872 0.192492 H\n0.643483 0.963259 0.123364 H\n0.716618 0.036405 0.515937 H\n0.616308 0.343156 0.004873 H\n0.712400 0.833231 0.442746 H\n0.842379 0.047588 0.947833 H\n0.756713 0.464981 0.524695 H\n0.656985 0.487509 0.040087 H\n0.764301 0.794073 0.558133 H\n0.668500 0.165854 0.036176 H\n0.738497 0.663358 0.348289 H\n0.823056 0.892701 0.693260 H\n0.817821 0.993979 0.662207 H\n0.836527 0.555001 0.565269 H\n0.761503 0.163358 0.151711 H\n0.893978 0.363579 0.865790 H\n0.831500 0.665854 0.463824 H\n0.843015 0.987509 0.459913 H\n0.919634 0.466118 0.886323 H\n0.787600 0.333231 0.057254 H\n0.883692 0.843156 0.495127 H\n0.967293 0.396234 0.979960 H\n0.856517 0.463259 0.376636 H\n0.852759 0.550872 0.307508 H\n0.830886 0.468497 0.078535 H\n0.943051 0.930586 0.622063 H\n0.849979 0.165048 0.049788 H\n0.882520 0.040377 0.206008 H\n0.952425 0.547968 0.420356 H\n0.892440 0.963587 0.121342 H\n0.971392 0.056957 0.106758 H\n0.113958 0.973263 0.868302 C\n0.140077 0.472885 0.621034 C\n0.242952 0.517849 0.982342 C\n0.240147 0.855572 0.921442 C\n0.104138 0.589620 0.081905 C\n0.160603 0.064948 0.361609 C\n0.221353 0.158613 0.491052 C\n0.259853 0.355572 0.578558 C\n0.257048 0.017849 0.517658 C\n0.251138 0.471255 0.476465 C\n0.359923 0.972885 0.878966 C\n0.248862 0.971255 0.023535 C\n0.386042 0.473263 0.631698 C\n0.278647 0.658613 0.008948 C\n0.339397 0.564948 0.138391 C\n0.395862 0.089620 0.418095 C\n0.604138 0.910380 0.581905 C\n0.660603 0.435052 0.861609 C\n0.721353 0.341387 0.991052 C\n0.613958 0.526737 0.368302 C\n0.751138 0.028745 0.976465 C\n0.640077 0.027115 0.121034 C\n0.748862 0.528745 0.523535 C\n0.742952 0.982151 0.482342 C\n0.740147 0.644428 0.421442 C\n0.778647 0.841387 0.508948 C\n0.839397 0.935052 0.638391 C\n0.895862 0.410380 0.918095 C\n0.759853 0.144428 0.078558 C\n0.757048 0.482151 0.017658 C\n0.859923 0.527115 0.378966 C\n0.886042 0.026737 0.131698 C\n0.045442 0.198610 0.941913 S\n0.103699 0.697667 0.514260 S\n0.067998 0.393039 0.193744 S\n0.089594 0.862290 0.274333 S\n0.234992 0.170849 0.749563 S\n0.219376 0.857926 0.651395 S\n0.280624 0.357926 0.848605 S\n0.265008 0.670849 0.750437 S\n0.200112 0.198718 0.159983 S\n0.396301 0.197667 0.985740 S\n0.299888 0.698718 0.340017 S\n0.454558 0.698610 0.558087 S\n0.410407 0.362290 0.225667 S\n0.432002 0.893039 0.306256 S\n0.567998 0.106961 0.693744 S\n0.589594 0.637710 0.774333 S\n0.545442 0.301390 0.441913 S\n0.700112 0.301282 0.659983 S\n0.603699 0.802333 0.014260 S\n0.799888 0.801282 0.840017 S\n0.734992 0.329151 0.249563 S\n0.719376 0.642074 0.151395 S\n0.780624 0.142074 0.348605 S\n0.765008 0.829151 0.250437 S\n0.910406 0.137710 0.725667 S\n0.932002 0.606961 0.806256 S\n0.896301 0.302333 0.485740 S\n0.954558 0.801390 0.058087 S\n0.241254 0.943275 0.923596 N\n0.258746 0.443275 0.576404 N\n0.257512 0.083037 0.447511 N\n0.242488 0.583037 0.052489 N\n0.757512 0.416963 0.947511 N\n0.742488 0.916963 0.552489 N\n0.741254 0.556725 0.423596 N\n0.758746 0.056725 0.076404 N\n",
"nsites": 180,
"nelements": 5,
"elements": [
"As",
"H",
"C",
"S",
"N"
],
"chemical_system": "As-C-H-N-S",
"density": 1.8247158559019816,
"density_atomic": 0.07353785555574927,
"volume": 2447.718914832123,
"volume_molar": 8.189171025574165,
"formula_full": "As16 H96 C32 S28 N8",
"formula_reduced": "As4H24C8S7N2",
"formula_anonymous": "A2B4C7D8E24",
"energy": -921.415131,
"energy_per_atom": -5.11897295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -904.443131,
"band_gap": 2.4279,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0648791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.157000Z",
"spacegroup": 14
}
]
}