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=12130",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12128",
"results": [
{
"id": "mp-698362",
"created_at": "2022-09-04T14:44:19.247320Z",
"structure_string": "H88 Ir4 C12 N24 O32\n1.0\n9.705013 0.000000 0.000000\n0.000000 10.426053 0.000000\n0.000000 0.000000 13.472595\nH Ir C N O\n88 4 12 24 32\ndirect\n0.647052 0.006902 0.833350 H\n0.352948 0.993098 0.833350 H\n0.147052 0.493098 0.666650 H\n0.852948 0.506902 0.666650 H\n0.352948 0.993098 0.166650 H\n0.647052 0.006902 0.166650 H\n0.852948 0.506902 0.333350 H\n0.147052 0.493098 0.333350 H\n0.597033 0.854261 0.851006 H\n0.402967 0.145739 0.851006 H\n0.097033 0.645739 0.648994 H\n0.902967 0.354261 0.648994 H\n0.402967 0.145739 0.148994 H\n0.597033 0.854261 0.148994 H\n0.902967 0.354261 0.351006 H\n0.097033 0.645739 0.351006 H\n0.728432 0.914077 0.915441 H\n0.271568 0.085923 0.915441 H\n0.228432 0.585923 0.584559 H\n0.771568 0.414077 0.584559 H\n0.271568 0.085923 0.084559 H\n0.728432 0.914077 0.084559 H\n0.771568 0.414077 0.415441 H\n0.228432 0.585923 0.415441 H\n0.550857 0.239106 0.939391 H\n0.449143 0.760894 0.939391 H\n0.050857 0.260894 0.560609 H\n0.949143 0.739106 0.560609 H\n0.449143 0.760894 0.060609 H\n0.550857 0.239106 0.060609 H\n0.949143 0.739106 0.439391 H\n0.050857 0.260894 0.439391 H\n0.688216 0.181058 0.000000 H\n0.311784 0.818942 0.000000 H\n0.188216 0.318942 0.500000 H\n0.811784 0.681058 0.500000 H\n0.018966 0.351508 0.840194 H\n0.981034 0.648492 0.840194 H\n0.518966 0.148492 0.659806 H\n0.481034 0.851508 0.659806 H\n0.981034 0.648492 0.159806 H\n0.018966 0.351508 0.159806 H\n0.481034 0.851508 0.340194 H\n0.518966 0.148492 0.340194 H\n0.915722 0.278410 0.922081 H\n0.084278 0.721590 0.922081 H\n0.415722 0.221590 0.577919 H\n0.584278 0.778410 0.577919 H\n0.084278 0.721590 0.077919 H\n0.915722 0.278410 0.077919 H\n0.584278 0.778410 0.422081 H\n0.415722 0.221590 0.422081 H\n0.853308 0.395751 0.852775 H\n0.146692 0.604249 0.852775 H\n0.353308 0.104249 0.647225 H\n0.646692 0.895751 0.647225 H\n0.146692 0.604249 0.147225 H\n0.853308 0.395751 0.147225 H\n0.646692 0.895751 0.352775 H\n0.353308 0.104249 0.352775 H\n0.746827 0.571496 0.938777 H\n0.253173 0.428504 0.938777 H\n0.246827 0.928504 0.561223 H\n0.753173 0.071496 0.561223 H\n0.253173 0.428504 0.061223 H\n0.746827 0.571496 0.061223 H\n0.753173 0.071496 0.438777 H\n0.246827 0.928504 0.438777 H\n0.824004 0.690595 0.000000 H\n0.175996 0.309405 0.000000 H\n0.324004 0.809405 0.500000 H\n0.675996 0.190595 0.500000 H\n0.767465 0.149011 0.730074 H\n0.232535 0.850989 0.730074 H\n0.267465 0.350989 0.769926 H\n0.732535 0.649011 0.769926 H\n0.232535 0.850989 0.269926 H\n0.767465 0.149011 0.269926 H\n0.732535 0.649011 0.230074 H\n0.267465 0.350989 0.230074 H\n0.660961 0.241720 0.784499 H\n0.339039 0.758281 0.784499 H\n0.160961 0.258281 0.715501 H\n0.839039 0.741719 0.715501 H\n0.339039 0.758281 0.215501 H\n0.660961 0.241720 0.215501 H\n0.839039 0.741719 0.284499 H\n0.160961 0.258281 0.284499 H\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.998359 0.075377 0.000000 C\n0.001641 0.924623 0.000000 C\n0.498359 0.424623 0.500000 C\n0.501641 0.575377 0.500000 C\n0.523324 0.428078 0.827169 C\n0.476676 0.571921 0.827169 C\n0.023324 0.071922 0.672831 C\n0.976676 0.928079 0.672831 C\n0.476676 0.571921 0.172831 C\n0.523324 0.428078 0.172831 C\n0.976676 0.928079 0.327169 C\n0.023324 0.071922 0.327169 C\n0.632899 0.935625 0.886071 N\n0.367101 0.064375 0.886071 N\n0.132899 0.564375 0.613929 N\n0.867101 0.435625 0.613929 N\n0.367101 0.064375 0.113929 N\n0.632899 0.935625 0.113929 N\n0.867101 0.435625 0.386071 N\n0.132899 0.564375 0.386071 N\n0.582361 0.186546 0.000000 N\n0.417639 0.813454 0.000000 N\n0.082361 0.313454 0.500000 N\n0.917639 0.686546 0.500000 N\n0.939781 0.366341 0.890479 N\n0.060219 0.633659 0.890479 N\n0.439781 0.133659 0.609521 N\n0.560219 0.866341 0.609521 N\n0.060219 0.633659 0.109521 N\n0.939781 0.366341 0.109521 N\n0.560219 0.866341 0.390479 N\n0.439781 0.133659 0.390479 N\n0.806186 0.592415 0.000000 N\n0.193814 0.407585 0.000000 N\n0.306186 0.907585 0.500000 N\n0.693814 0.092415 0.500000 N\n0.880502 0.128260 0.000000 O\n0.119498 0.871740 0.000000 O\n0.380502 0.371740 0.500000 O\n0.619498 0.628260 0.500000 O\n0.112818 0.134227 0.000000 O\n0.887182 0.865773 0.000000 O\n0.612818 0.365773 0.500000 O\n0.387182 0.634227 0.500000 O\n0.652129 0.405803 0.824727 O\n0.347871 0.594197 0.824727 O\n0.152129 0.094197 0.675273 O\n0.847871 0.905803 0.675273 O\n0.347871 0.594197 0.175273 O\n0.652129 0.405803 0.175273 O\n0.847871 0.905803 0.324727 O\n0.152129 0.094197 0.324727 O\n0.430466 0.342456 0.832405 O\n0.569534 0.657544 0.832405 O\n0.930466 0.157544 0.667595 O\n0.069534 0.842456 0.667595 O\n0.569534 0.657544 0.167595 O\n0.430466 0.342456 0.167595 O\n0.069534 0.842456 0.332405 O\n0.930466 0.157544 0.332405 O\n0.672130 0.153786 0.756920 O\n0.327870 0.846214 0.756920 O\n0.172130 0.346214 0.743080 O\n0.827870 0.653786 0.743080 O\n0.327870 0.846214 0.243080 O\n0.672130 0.153786 0.243080 O\n0.827870 0.653786 0.256920 O\n0.172130 0.346214 0.256920 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Ir",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ir-N-O",
"density": 2.253280141286036,
"density_atomic": 0.11736880376967801,
"volume": 1363.2242543255406,
"volume_molar": 5.130955216871528,
"formula_full": "H88 Ir4 C12 N24 O32",
"formula_reduced": "H22IrC3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -944.7909026,
"energy_per_atom": -5.9049431412499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.1429026,
"band_gap": 2.7618,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.696000Z",
"spacegroup": 58
},
{
"id": "mp-722342",
"created_at": "2022-09-04T14:44:28.502621Z",
"structure_string": "Na4 Ca8 B36 H32 O80\n1.0\n12.687102 0.000000 0.000000\n0.000000 10.629173 0.000000\n0.000000 1.870827 11.459673\nNa Ca B H O\n4 8 36 32 80\ndirect\n0.351508 0.468016 0.500795 Na\n0.851508 0.031984 0.499205 Na\n0.648492 0.531984 0.499205 Na\n0.148492 0.968016 0.500795 Na\n0.371476 0.969229 0.868250 Ca\n0.871476 0.530771 0.131750 Ca\n0.628524 0.030771 0.131750 Ca\n0.128524 0.469229 0.868250 Ca\n0.398806 0.134779 0.345973 Ca\n0.898806 0.365221 0.654027 Ca\n0.601194 0.865221 0.654027 Ca\n0.101194 0.634779 0.345973 Ca\n0.413688 0.159732 0.063422 B\n0.913688 0.340268 0.936578 B\n0.586312 0.840268 0.936578 B\n0.086312 0.659732 0.063422 B\n0.068818 0.313055 0.429901 B\n0.568818 0.186945 0.570099 B\n0.931182 0.686945 0.570099 B\n0.431182 0.813055 0.429901 B\n0.281648 0.319645 0.111899 B\n0.781648 0.180355 0.888101 B\n0.718352 0.680355 0.888101 B\n0.218352 0.819645 0.111899 B\n0.478954 0.672538 0.053610 B\n0.978954 0.827462 0.946390 B\n0.521046 0.327462 0.946390 B\n0.021046 0.172538 0.053610 B\n0.261492 0.727994 0.499408 B\n0.761492 0.772006 0.500592 B\n0.738508 0.272006 0.500592 B\n0.238508 0.227994 0.499408 B\n0.119621 0.597303 0.609112 B\n0.619621 0.902697 0.390888 B\n0.880379 0.402697 0.390888 B\n0.380379 0.097303 0.609112 B\n0.669639 0.703039 0.092756 B\n0.169639 0.796961 0.907244 B\n0.330361 0.296961 0.907244 B\n0.830361 0.203039 0.092756 B\n0.770919 0.606146 0.688522 B\n0.270919 0.893854 0.311478 B\n0.229081 0.393854 0.311478 B\n0.729081 0.106146 0.688522 B\n0.210584 0.756647 0.705736 B\n0.710584 0.743353 0.294264 B\n0.789416 0.243353 0.294264 B\n0.289416 0.256647 0.705736 B\n0.885840 0.530136 0.856145 H\n0.385840 0.969864 0.143855 H\n0.114160 0.469864 0.143855 H\n0.614160 0.030136 0.856145 H\n0.310261 0.551816 0.231351 H\n0.810261 0.948184 0.768649 H\n0.689739 0.448184 0.768649 H\n0.189739 0.051816 0.231351 H\n0.542060 0.579791 0.267520 H\n0.042060 0.920209 0.732480 H\n0.457940 0.420209 0.732480 H\n0.957940 0.079791 0.267520 H\n0.861414 0.596281 0.370655 H\n0.361414 0.903719 0.629345 H\n0.138586 0.403719 0.629345 H\n0.638586 0.096281 0.370655 H\n0.328789 0.630150 0.026758 H\n0.828789 0.869850 0.973242 H\n0.671211 0.369850 0.973242 H\n0.171211 0.130150 0.026758 H\n0.470545 0.639627 0.784451 H\n0.970545 0.860373 0.215549 H\n0.529455 0.360373 0.215549 H\n0.029455 0.139627 0.784451 H\n0.551060 0.417627 0.646934 H\n0.051060 0.082373 0.353066 H\n0.448940 0.582373 0.353066 H\n0.948940 0.917627 0.646934 H\n0.438922 0.662466 0.651882 H\n0.938922 0.837534 0.348118 H\n0.561078 0.337534 0.348118 H\n0.061078 0.162466 0.651882 H\n0.285605 0.297982 0.391751 O\n0.785605 0.202018 0.608249 O\n0.714395 0.702018 0.608249 O\n0.214395 0.797982 0.391751 O\n0.252381 0.806164 0.598587 O\n0.752381 0.693836 0.401413 O\n0.747619 0.193836 0.401413 O\n0.247619 0.306164 0.598587 O\n0.219390 0.370521 0.188615 O\n0.719390 0.129479 0.811385 O\n0.780610 0.629479 0.811385 O\n0.280610 0.870521 0.188615 O\n0.035270 0.675405 0.543392 O\n0.535270 0.824595 0.456608 O\n0.964730 0.324595 0.456608 O\n0.464730 0.175405 0.543392 O\n0.352294 0.149712 0.717863 O\n0.852294 0.350288 0.282137 O\n0.647706 0.850288 0.282137 O\n0.147706 0.649712 0.717863 O\n0.380748 0.907309 0.354637 O\n0.880748 0.592691 0.645363 O\n0.619252 0.092691 0.645363 O\n0.119252 0.407309 0.354637 O\n0.290564 0.104773 0.530225 O\n0.790564 0.395227 0.469775 O\n0.709436 0.895227 0.469775 O\n0.209436 0.604773 0.530225 O\n0.376384 0.707610 0.485319 O\n0.876384 0.792390 0.514681 O\n0.623616 0.292390 0.514681 O\n0.123616 0.207610 0.485319 O\n0.085405 0.464474 0.649978 O\n0.585405 0.035526 0.350022 O\n0.914595 0.535526 0.350022 O\n0.414595 0.964474 0.649978 O\n0.149896 0.663120 0.957644 O\n0.649896 0.836880 0.042356 O\n0.850104 0.336880 0.042356 O\n0.350104 0.163120 0.957644 O\n0.018426 0.274539 0.964232 O\n0.518426 0.225461 0.035768 O\n0.981574 0.725461 0.035768 O\n0.481574 0.774539 0.964232 O\n0.233192 0.816085 0.800340 O\n0.733192 0.683915 0.199660 O\n0.766808 0.183915 0.199660 O\n0.266808 0.316085 0.800340 O\n0.056493 0.531022 0.117385 O\n0.556493 0.968978 0.882615 O\n0.943507 0.468978 0.882615 O\n0.443507 0.031022 0.117385 O\n0.266301 0.358904 0.992648 O\n0.766301 0.141096 0.007352 O\n0.733699 0.641096 0.007352 O\n0.233699 0.858904 0.992648 O\n0.277702 0.522594 0.307380 O\n0.777702 0.977406 0.692620 O\n0.722298 0.477406 0.692620 O\n0.222298 0.022594 0.307380 O\n0.356365 0.227289 0.149129 O\n0.856365 0.272711 0.850871 O\n0.643635 0.772711 0.850871 O\n0.143635 0.727289 0.149129 O\n0.566953 0.633137 0.119023 O\n0.066953 0.866863 0.880977 O\n0.433047 0.366863 0.880977 O\n0.933047 0.133137 0.119023 O\n0.468125 0.703682 0.714581 O\n0.968125 0.796318 0.285419 O\n0.531875 0.296318 0.285419 O\n0.031875 0.203682 0.714581 O\n0.386300 0.604063 0.081554 O\n0.886300 0.895937 0.918446 O\n0.613700 0.395937 0.918446 O\n0.113700 0.104063 0.081554 O\n0.521858 0.553942 0.350984 O\n0.021858 0.946058 0.649016 O\n0.478142 0.446058 0.649016 O\n0.978142 0.053942 0.350984 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Na",
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-Na-O",
"density": 2.271521745586614,
"density_atomic": 0.10353468112093696,
"volume": 1545.3758901629005,
"volume_molar": 5.816544461044553,
"formula_full": "Na4 Ca8 B36 H32 O80",
"formula_reduced": "NaCa2B9(H2O5)4",
"formula_anonymous": "AB2C8D9E20",
"energy": -1160.78656607,
"energy_per_atom": -7.2549160379375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1105.82656607,
"band_gap": 5.1407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.528000Z",
"spacegroup": 14
},
{
"id": "mp-651161",
"created_at": "2022-09-04T14:44:23.219442Z",
"structure_string": "Te16 As16 Se32 F96\n1.0\n8.803695 0.000000 0.000000\n0.000000 15.331748 0.000000\n0.000000 0.000000 24.199085\nTe As Se F\n16 16 32 96\ndirect\n0.075809 0.746333 0.751654 Te\n0.179320 0.599882 0.688187 Te\n0.819219 0.522644 0.062998 Te\n0.180781 0.022644 0.937002 Te\n0.944035 0.385349 0.995896 Te\n0.924191 0.246333 0.248346 Te\n0.320680 0.599882 0.188187 Te\n0.319219 0.022644 0.437002 Te\n0.820680 0.099882 0.311813 Te\n0.424191 0.746333 0.251654 Te\n0.444035 0.885349 0.504104 Te\n0.680781 0.522644 0.562998 Te\n0.055965 0.885349 0.004104 Te\n0.555965 0.385349 0.495896 Te\n0.575809 0.246333 0.748346 Te\n0.679320 0.099882 0.811813 Te\n0.745039 0.501617 0.731911 As\n0.230847 0.338982 0.627337 As\n0.754961 0.501617 0.231911 As\n0.269153 0.338982 0.127337 As\n0.208679 0.294685 0.386424 As\n0.252509 0.628941 0.521571 As\n0.247491 0.628941 0.021571 As\n0.708679 0.794685 0.113576 As\n0.791321 0.794685 0.613576 As\n0.254961 0.001617 0.268089 As\n0.291321 0.294685 0.886424 As\n0.245039 0.001617 0.768089 As\n0.747491 0.128941 0.478429 As\n0.752509 0.128941 0.978429 As\n0.730847 0.838982 0.872663 As\n0.769153 0.838982 0.372663 As\n0.644977 0.109113 0.173692 Se\n0.817661 0.380491 0.540680 Se\n0.627676 0.503169 0.927951 Se\n0.276095 0.116733 0.018988 Se\n0.355023 0.609113 0.826308 Se\n0.658376 0.233167 0.289037 Se\n0.745825 0.000892 0.728236 Se\n0.130160 0.681167 0.849210 Se\n0.723905 0.616733 0.981012 Se\n0.341624 0.733167 0.710963 Se\n0.135466 0.949710 0.099091 Se\n0.127676 0.003169 0.572049 Se\n0.369840 0.681167 0.349210 Se\n0.872324 0.503169 0.427951 Se\n0.245825 0.500892 0.771764 Se\n0.182339 0.880491 0.459320 Se\n0.682339 0.380491 0.040680 Se\n0.635466 0.449710 0.400909 Se\n0.869840 0.181167 0.150790 Se\n0.776095 0.616733 0.481012 Se\n0.144977 0.609113 0.326308 Se\n0.158376 0.733167 0.210963 Se\n0.364534 0.949710 0.599091 Se\n0.372324 0.003169 0.072049 Se\n0.855023 0.109113 0.673692 Se\n0.317661 0.880491 0.959320 Se\n0.630160 0.181167 0.650790 Se\n0.254175 0.500892 0.271764 Se\n0.864534 0.449710 0.900909 Se\n0.754175 0.000892 0.228236 Se\n0.223905 0.116733 0.518988 Se\n0.841624 0.233167 0.789037 Se\n0.905465 0.753738 0.373348 F\n0.881974 0.804999 0.548936 F\n0.163576 0.377396 0.563090 F\n0.874488 0.479624 0.289115 F\n0.301809 0.286693 0.321898 F\n0.777178 0.228068 0.442021 F\n0.143167 0.231638 0.917977 F\n0.135335 0.271076 0.092296 F\n0.589308 0.177831 0.512568 F\n0.867822 0.923688 0.870847 F\n0.107000 0.197312 0.372405 F\n0.062049 0.357427 0.354824 F\n0.893000 0.697312 0.627595 F\n0.314896 0.391961 0.400656 F\n0.663576 0.877396 0.936910 F\n0.722822 0.228068 0.942021 F\n0.185104 0.391961 0.900656 F\n0.089308 0.677831 0.987432 F\n0.856833 0.731638 0.082023 F\n0.333217 0.088132 0.731751 F\n0.391734 0.073278 0.296550 F\n0.336424 0.377396 0.063090 F\n0.367822 0.423688 0.629153 F\n0.635335 0.771076 0.407704 F\n0.211879 0.530513 0.985644 F\n0.365559 0.022524 0.826155 F\n0.101387 0.408143 0.662786 F\n0.222822 0.728068 0.557979 F\n0.937951 0.857427 0.645176 F\n0.836424 0.877396 0.436910 F\n0.800971 0.799244 0.807751 F\n0.608266 0.573278 0.703450 F\n0.339049 0.913311 0.305613 F\n0.198191 0.286693 0.821898 F\n0.288121 0.530513 0.485644 F\n0.122937 0.594409 0.076164 F\n0.864665 0.771076 0.907704 F\n0.839049 0.413311 0.194387 F\n0.393000 0.197312 0.872405 F\n0.094535 0.253738 0.626652 F\n0.660951 0.413311 0.694387 F\n0.405465 0.253738 0.126652 F\n0.108266 0.073278 0.796550 F\n0.699029 0.799244 0.307751 F\n0.562049 0.857427 0.145176 F\n0.877063 0.094409 0.923836 F\n0.711879 0.030513 0.514356 F\n0.199029 0.299244 0.192249 F\n0.618026 0.804999 0.048936 F\n0.788121 0.030513 0.014356 F\n0.898613 0.908143 0.337214 F\n0.865559 0.522524 0.673845 F\n0.622937 0.094409 0.423836 F\n0.118530 0.927567 0.240942 F\n0.356833 0.231638 0.417977 F\n0.381974 0.304999 0.951064 F\n0.398613 0.408143 0.162786 F\n0.901638 0.080517 0.443098 F\n0.801809 0.786693 0.178102 F\n0.625512 0.479624 0.789115 F\n0.881470 0.427567 0.759058 F\n0.160951 0.913311 0.805613 F\n0.607000 0.697312 0.127595 F\n0.377063 0.594409 0.576164 F\n0.634441 0.522524 0.173845 F\n0.910692 0.177831 0.012568 F\n0.891734 0.573278 0.203450 F\n0.098362 0.580517 0.556902 F\n0.594535 0.753738 0.873348 F\n0.368101 0.664934 0.967344 F\n0.698191 0.786693 0.678102 F\n0.601387 0.908143 0.837214 F\n0.125512 0.979624 0.710885 F\n0.631899 0.164934 0.032656 F\n0.364665 0.271076 0.592296 F\n0.374488 0.979624 0.210885 F\n0.814896 0.891961 0.099344 F\n0.132178 0.423688 0.129153 F\n0.437951 0.357427 0.854824 F\n0.685104 0.891961 0.599344 F\n0.277178 0.728068 0.057979 F\n0.134441 0.022524 0.326155 F\n0.401638 0.580517 0.056902 F\n0.300971 0.299244 0.692249 F\n0.598362 0.080517 0.943098 F\n0.833217 0.588132 0.768249 F\n0.632178 0.923688 0.370847 F\n0.166783 0.088132 0.231751 F\n0.643167 0.731638 0.582023 F\n0.666783 0.588132 0.268249 F\n0.618530 0.427567 0.259058 F\n0.118026 0.304999 0.451064 F\n0.131899 0.664934 0.467344 F\n0.410692 0.677831 0.487432 F\n0.381470 0.927567 0.740942 F\n0.868101 0.164934 0.532656 F\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Te",
"As",
"Se",
"F"
],
"chemical_system": "As-F-Se-Te",
"density": 3.8591127397609255,
"density_atomic": 0.04898514264439601,
"volume": 3266.296500584025,
"volume_molar": 12.293810806507764,
"formula_full": "Te16 As16 Se32 F96",
"formula_reduced": "TeAs(SeF3)2",
"formula_anonymous": "ABC2D6",
"energy": -724.61008575,
"energy_per_atom": -4.5288130359375005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -665.1540857500001,
"band_gap": 1.6178,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0064066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.901000Z",
"spacegroup": 33
},
{
"id": "mp-638022",
"created_at": "2022-09-04T14:44:26.584700Z",
"structure_string": "Sb32 Pb40 S88\n1.0\n23.850824 0.000000 0.000000\n0.000000 8.161898 0.000000\n0.000000 4.000721 21.711562\nSb Pb S\n32 40 88\ndirect\n0.731439 0.656439 0.438350 Sb\n0.231439 0.843561 0.061650 Sb\n0.620356 0.620633 0.015138 Sb\n0.062269 0.362100 0.969114 Sb\n0.716231 0.566051 0.613364 Sb\n0.043821 0.482969 0.790428 Sb\n0.604641 0.944400 0.375961 Sb\n0.104641 0.555600 0.124039 Sb\n0.120356 0.879367 0.484862 Sb\n0.879644 0.120633 0.515138 Sb\n0.465321 0.481134 0.281723 Sb\n0.937731 0.637900 0.030886 Sb\n0.965321 0.018866 0.218277 Sb\n0.534679 0.518866 0.718277 Sb\n0.562269 0.137900 0.530886 Sb\n0.437731 0.862100 0.469114 Sb\n0.456179 0.982969 0.290428 Sb\n0.309527 0.937645 0.369538 Sb\n0.956179 0.517031 0.209572 Sb\n0.809527 0.562355 0.130462 Sb\n0.190473 0.437645 0.869538 Sb\n0.690473 0.062355 0.630462 Sb\n0.768561 0.156439 0.938350 Sb\n0.543821 0.017031 0.709572 Sb\n0.268561 0.343561 0.561650 Sb\n0.395359 0.055600 0.624039 Sb\n0.034679 0.981134 0.781723 Sb\n0.283769 0.433949 0.386636 Sb\n0.783769 0.066051 0.113364 Sb\n0.379644 0.379367 0.984862 Sb\n0.895359 0.444400 0.875961 Sb\n0.216231 0.933949 0.886636 Sb\n0.839782 0.281779 0.691827 Pb\n0.069595 0.897210 0.953010 Pb\n0.677519 0.730187 0.791308 Pb\n0.930405 0.102790 0.046990 Pb\n0.838646 0.774108 0.693530 Pb\n0.661354 0.274108 0.193530 Pb\n0.569595 0.602790 0.546990 Pb\n0.500231 0.179539 0.877181 Pb\n0.094935 0.072144 0.131073 Pb\n0.233020 0.356659 0.040379 Pb\n0.161354 0.225892 0.306470 Pb\n0.266980 0.856659 0.540379 Pb\n0.322481 0.269813 0.208692 Pb\n0.999840 0.186947 0.388702 Pb\n0.499769 0.820461 0.122819 Pb\n0.160218 0.718221 0.308173 Pb\n0.999769 0.679539 0.377181 Pb\n0.430405 0.397210 0.453010 Pb\n0.766980 0.643341 0.959621 Pb\n0.000231 0.320461 0.622819 Pb\n0.339782 0.218221 0.808173 Pb\n0.674965 0.226728 0.795058 Pb\n0.338646 0.725892 0.806470 Pb\n0.500160 0.686947 0.888702 Pb\n0.365024 0.881801 0.985975 Pb\n0.594935 0.427856 0.368927 Pb\n0.822481 0.230187 0.291308 Pb\n0.177519 0.769813 0.708692 Pb\n0.865024 0.618199 0.514025 Pb\n0.634976 0.118199 0.014025 Pb\n0.660218 0.781779 0.191827 Pb\n0.174965 0.273272 0.704942 Pb\n0.825035 0.726728 0.295058 Pb\n0.325035 0.773272 0.204942 Pb\n0.905065 0.927856 0.868927 Pb\n0.000160 0.813053 0.611298 Pb\n0.499840 0.313053 0.111298 Pb\n0.733020 0.143341 0.459621 Pb\n0.405065 0.572144 0.631073 Pb\n0.134976 0.381801 0.485975 Pb\n0.914643 0.555508 0.631940 S\n0.444321 0.141479 0.014073 S\n0.633917 0.370406 0.488938 S\n0.911841 0.972501 0.314406 S\n0.908314 0.064848 0.626150 S\n0.251181 0.483428 0.278264 S\n0.973251 0.757323 0.754737 S\n0.280224 0.689364 0.919129 S\n0.588159 0.472501 0.814406 S\n0.328564 0.286459 0.656187 S\n0.375002 0.734472 0.332728 S\n0.472862 0.267601 0.748383 S\n0.439407 0.601806 0.011278 S\n0.408314 0.435152 0.873850 S\n0.249471 0.987978 0.276790 S\n0.527138 0.732399 0.251617 S\n0.751181 0.016572 0.221736 S\n0.793209 0.447020 0.402179 S\n0.375255 0.185093 0.326918 S\n0.750529 0.012022 0.723210 S\n0.473251 0.742677 0.745263 S\n0.780224 0.810636 0.580871 S\n0.972862 0.232399 0.751617 S\n0.987164 0.171642 0.935007 S\n0.055679 0.641479 0.514073 S\n0.171436 0.786459 0.156187 S\n0.327274 0.813886 0.654346 S\n0.875255 0.314907 0.173082 S\n0.719776 0.310636 0.080871 S\n0.480945 0.851691 0.571372 S\n0.091686 0.935152 0.373850 S\n0.671436 0.713541 0.343813 S\n0.828564 0.213541 0.843813 S\n0.295383 0.605992 0.094326 S\n0.672726 0.186114 0.345654 S\n0.584300 0.969773 0.813427 S\n0.085357 0.444492 0.368060 S\n0.411841 0.527499 0.185594 S\n0.980945 0.648309 0.928628 S\n0.124998 0.234472 0.832728 S\n0.749471 0.512022 0.223210 S\n0.206791 0.552980 0.597821 S\n0.084300 0.530227 0.686573 S\n0.276602 0.156331 0.916783 S\n0.866083 0.870406 0.988938 S\n0.414643 0.944492 0.868060 S\n0.939407 0.898194 0.488722 S\n0.223398 0.656331 0.416783 S\n0.723398 0.843669 0.083217 S\n0.248819 0.983428 0.778264 S\n0.133917 0.129594 0.011062 S\n0.293209 0.052980 0.097821 S\n0.915700 0.469773 0.313427 S\n0.860577 0.389407 0.982163 S\n0.012836 0.828358 0.064993 S\n0.026749 0.242677 0.245263 S\n0.219776 0.189364 0.419129 S\n0.415700 0.030227 0.186573 S\n0.519055 0.148309 0.428628 S\n0.366083 0.629594 0.511062 S\n0.487164 0.328358 0.564993 S\n0.360577 0.110593 0.517837 S\n0.624998 0.265528 0.667272 S\n0.512836 0.671642 0.435007 S\n0.250529 0.487978 0.776790 S\n0.776602 0.343669 0.583217 S\n0.875002 0.765528 0.167272 S\n0.555679 0.858521 0.985927 S\n0.827274 0.686114 0.845654 S\n0.560593 0.398194 0.988722 S\n0.019055 0.351691 0.071372 S\n0.172726 0.313886 0.154346 S\n0.639423 0.889407 0.482163 S\n0.706791 0.947020 0.902179 S\n0.204617 0.105992 0.594326 S\n0.526749 0.257323 0.254737 S\n0.624745 0.814907 0.673082 S\n0.944321 0.358521 0.485927 S\n0.027138 0.767601 0.248383 S\n0.704617 0.394008 0.905674 S\n0.795383 0.894008 0.405674 S\n0.585357 0.055508 0.131940 S\n0.088159 0.027499 0.685594 S\n0.124745 0.685093 0.826918 S\n0.060593 0.101806 0.511278 S\n0.748819 0.516572 0.721736 S\n0.591686 0.564848 0.126150 S\n0.139423 0.610593 0.017837 S\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Sb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sb",
"density": 5.895621274928444,
"density_atomic": 0.03785596860734932,
"volume": 4226.5461930074025,
"volume_molar": 15.908035064332942,
"formula_full": "Sb32 Pb40 S88",
"formula_reduced": "Sb4Pb5S11",
"formula_anonymous": "A4B5C11",
"energy": -750.54174579,
"energy_per_atom": -4.6908859111875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -706.27774579,
"band_gap": 1.3758,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 14
},
{
"id": "mp-1020860",
"created_at": "2022-09-04T14:45:57.891305Z",
"structure_string": "Rb16 Mg8 Si40 O96\n1.0\n13.647153 0.000000 0.000000\n0.000000 13.724873 0.000000\n0.000000 0.000000 13.928722\nRb Mg Si O\n16 8 40 96\ndirect\n0.346732 0.638529 0.144325 Rb\n0.653268 0.138529 0.355675 Rb\n0.153268 0.361471 0.644325 Rb\n0.846732 0.861471 0.855675 Rb\n0.653268 0.361471 0.855675 Rb\n0.346732 0.861471 0.644325 Rb\n0.846732 0.638529 0.355675 Rb\n0.153268 0.138529 0.144325 Rb\n0.107949 0.896393 0.409766 Rb\n0.892051 0.396393 0.090234 Rb\n0.392051 0.103607 0.909766 Rb\n0.607949 0.603607 0.590234 Rb\n0.892051 0.103607 0.590234 Rb\n0.107949 0.603607 0.909766 Rb\n0.607949 0.896393 0.090234 Rb\n0.392051 0.396393 0.409766 Rb\n0.560253 0.874052 0.834285 Mg\n0.439747 0.374052 0.665715 Mg\n0.939747 0.125948 0.334285 Mg\n0.060253 0.625948 0.165715 Mg\n0.439747 0.125948 0.165715 Mg\n0.560253 0.625948 0.334285 Mg\n0.060253 0.874052 0.665715 Mg\n0.939747 0.374052 0.834285 Mg\n0.892888 0.622084 0.662881 Si\n0.107112 0.122084 0.837119 Si\n0.607112 0.377916 0.162881 Si\n0.392888 0.877916 0.337119 Si\n0.107112 0.377916 0.337119 Si\n0.892888 0.877916 0.162881 Si\n0.392888 0.622084 0.837119 Si\n0.607112 0.122084 0.662881 Si\n0.873749 0.096535 0.113406 Si\n0.126251 0.596535 0.386594 Si\n0.626251 0.903465 0.613406 Si\n0.373749 0.403465 0.886594 Si\n0.126251 0.903465 0.886594 Si\n0.873749 0.403465 0.613406 Si\n0.373749 0.096535 0.386594 Si\n0.626251 0.596535 0.113406 Si\n0.396144 0.151506 0.599595 Si\n0.603856 0.651506 0.900405 Si\n0.103856 0.848494 0.099595 Si\n0.896144 0.348494 0.400405 Si\n0.603856 0.848494 0.400405 Si\n0.396144 0.348494 0.099595 Si\n0.896144 0.151506 0.900405 Si\n0.103856 0.651506 0.599595 Si\n0.685110 0.411895 0.367953 Si\n0.314890 0.911895 0.132047 Si\n0.814890 0.588105 0.867953 Si\n0.185110 0.088105 0.632047 Si\n0.314890 0.588105 0.632047 Si\n0.685110 0.088105 0.867953 Si\n0.185110 0.411895 0.132047 Si\n0.814890 0.911895 0.367953 Si\n0.157245 0.324447 0.927479 Si\n0.842755 0.824447 0.572521 Si\n0.342755 0.675553 0.427479 Si\n0.657245 0.175553 0.072521 Si\n0.842755 0.675553 0.072521 Si\n0.157245 0.175553 0.427479 Si\n0.657245 0.324447 0.572521 Si\n0.342755 0.824447 0.927479 Si\n0.345117 0.978848 0.377567 O\n0.654883 0.478848 0.122433 O\n0.154883 0.021152 0.877567 O\n0.845117 0.521152 0.622433 O\n0.654883 0.021152 0.622433 O\n0.345117 0.521152 0.877567 O\n0.845117 0.978848 0.122433 O\n0.154883 0.478848 0.377567 O\n0.074006 0.611958 0.491870 O\n0.925994 0.111958 0.008130 O\n0.425994 0.388042 0.991870 O\n0.574006 0.888042 0.508130 O\n0.925994 0.388042 0.508130 O\n0.074006 0.888042 0.991870 O\n0.574006 0.611958 0.008130 O\n0.425994 0.111958 0.491870 O\n0.012059 0.881698 0.170979 O\n0.987941 0.381698 0.329021 O\n0.487941 0.118302 0.670979 O\n0.512059 0.618302 0.829021 O\n0.987941 0.118302 0.829021 O\n0.012059 0.618302 0.670979 O\n0.512059 0.881698 0.329021 O\n0.487941 0.381698 0.170979 O\n0.873998 0.234637 0.397983 O\n0.126002 0.734637 0.102017 O\n0.626002 0.765363 0.897983 O\n0.373998 0.265363 0.602017 O\n0.126002 0.765363 0.602017 O\n0.873998 0.265363 0.897983 O\n0.373998 0.234637 0.102017 O\n0.626002 0.734637 0.397983 O\n0.149020 0.147201 0.729945 O\n0.850980 0.647201 0.770055 O\n0.350980 0.852799 0.229945 O\n0.649020 0.352799 0.270055 O\n0.850980 0.852799 0.270055 O\n0.149020 0.352799 0.229945 O\n0.649020 0.147201 0.770055 O\n0.350980 0.647201 0.729945 O\n0.732609 0.847156 0.614234 O\n0.267391 0.347156 0.885766 O\n0.767391 0.152844 0.114234 O\n0.232609 0.652844 0.385766 O\n0.267391 0.152844 0.385766 O\n0.732609 0.652844 0.114234 O\n0.232609 0.847156 0.885766 O\n0.767391 0.347156 0.614234 O\n0.862535 0.483538 0.882223 O\n0.137465 0.983538 0.617777 O\n0.637465 0.516462 0.382223 O\n0.362535 0.016462 0.117777 O\n0.137465 0.516462 0.117777 O\n0.862535 0.016462 0.382223 O\n0.362535 0.483538 0.617777 O\n0.637465 0.983538 0.882223 O\n0.656399 0.165372 0.954276 O\n0.343601 0.665372 0.545724 O\n0.843601 0.834628 0.454276 O\n0.156399 0.334628 0.045724 O\n0.343601 0.834628 0.045724 O\n0.656399 0.334628 0.454276 O\n0.156399 0.165372 0.545724 O\n0.843601 0.665372 0.954276 O\n0.575876 0.389798 0.623322 O\n0.424124 0.889798 0.876678 O\n0.924124 0.610202 0.123322 O\n0.075876 0.110202 0.376678 O\n0.424124 0.610202 0.376678 O\n0.575876 0.110202 0.123322 O\n0.075876 0.389798 0.876678 O\n0.924124 0.889798 0.623322 O\n0.356896 0.705455 0.912627 O\n0.643104 0.205455 0.587373 O\n0.143104 0.294545 0.412627 O\n0.856896 0.794545 0.087373 O\n0.643104 0.294545 0.087373 O\n0.356896 0.794545 0.412627 O\n0.856896 0.705455 0.587373 O\n0.143104 0.205455 0.912627 O\n0.555231 0.634047 0.195788 O\n0.444769 0.134047 0.304212 O\n0.944769 0.365953 0.695788 O\n0.055231 0.865953 0.804212 O\n0.444769 0.365953 0.804212 O\n0.555231 0.865953 0.695788 O\n0.055231 0.634047 0.304212 O\n0.944769 0.134047 0.195788 O\n0.305733 0.418774 0.139123 O\n0.694267 0.918774 0.360877 O\n0.194267 0.581226 0.639123 O\n0.805733 0.081226 0.860877 O\n0.694267 0.581226 0.860877 O\n0.305733 0.081226 0.639123 O\n0.805733 0.418774 0.360877 O\n0.194267 0.918774 0.139123 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Rb-Si",
"density": 2.6867813983102242,
"density_atomic": 0.061327931546814714,
"volume": 2608.925427035867,
"volume_molar": 9.819572596220686,
"formula_full": "Rb16 Mg8 Si40 O96",
"formula_reduced": "Rb2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1221.26007098,
"energy_per_atom": -7.632875443624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1155.30807098,
"band_gap": 4.4847,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0096734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.247000Z",
"spacegroup": 61
},
{
"id": "mp-684024",
"created_at": "2022-09-04T14:45:59.001514Z",
"structure_string": "Li64 Si32 N64\n1.0\n9.955027 0.000000 0.000000\n0.000000 9.967009 0.000000\n0.000000 0.000000 15.084372\nLi Si N\n64 32 64\ndirect\n0.399150 0.847816 0.622468 Li\n0.291715 0.027703 0.875457 Li\n0.638066 0.704321 0.121340 Li\n0.957552 0.619240 0.873575 Li\n0.396860 0.938769 0.478652 Li\n0.671579 0.162132 0.227801 Li\n0.208285 0.972297 0.375457 Li\n0.808667 0.394075 0.284243 Li\n0.363980 0.422089 0.537423 Li\n0.708285 0.972297 0.124543 Li\n0.636020 0.577911 0.462577 Li\n0.138066 0.704321 0.378660 Li\n0.138066 0.795679 0.878660 Li\n0.708285 0.527703 0.624543 Li\n0.603140 0.438769 0.021348 Li\n0.828421 0.662132 0.227801 Li\n0.328421 0.662132 0.272199 Li\n0.863980 0.422089 0.962577 Li\n0.042448 0.380760 0.126425 Li\n0.691333 0.894075 0.284243 Li\n0.136020 0.922089 0.537423 Li\n0.828421 0.837868 0.727801 Li\n0.171579 0.162132 0.272199 Li\n0.603140 0.061231 0.521348 Li\n0.808667 0.105925 0.784243 Li\n0.191333 0.605925 0.715757 Li\n0.638066 0.795679 0.621340 Li\n0.899150 0.847816 0.877532 Li\n0.291715 0.472297 0.375457 Li\n0.600850 0.347816 0.877532 Li\n0.042448 0.119240 0.626425 Li\n0.208285 0.527703 0.875457 Li\n0.328421 0.837868 0.772199 Li\n0.457552 0.880760 0.126425 Li\n0.100850 0.347816 0.622468 Li\n0.308667 0.105925 0.715757 Li\n0.103140 0.438769 0.478652 Li\n0.399150 0.652184 0.122468 Li\n0.363980 0.077911 0.037423 Li\n0.671579 0.337868 0.727801 Li\n0.396860 0.561231 0.978652 Li\n0.136020 0.577911 0.037423 Li\n0.361934 0.204321 0.378660 Li\n0.191333 0.894075 0.215757 Li\n0.457552 0.619240 0.626425 Li\n0.636020 0.922089 0.962577 Li\n0.861934 0.204321 0.121340 Li\n0.542448 0.119240 0.873575 Li\n0.100850 0.152184 0.122468 Li\n0.957552 0.880760 0.373575 Li\n0.791715 0.027703 0.624543 Li\n0.691333 0.605925 0.784243 Li\n0.861934 0.295679 0.621340 Li\n0.896860 0.561231 0.521348 Li\n0.791715 0.472297 0.124543 Li\n0.171579 0.337868 0.772199 Li\n0.103140 0.061231 0.978652 Li\n0.308667 0.394075 0.215757 Li\n0.542448 0.380760 0.373575 Li\n0.361934 0.295679 0.878660 Li\n0.863980 0.077911 0.462577 Li\n0.600850 0.152184 0.377532 Li\n0.896860 0.938769 0.021348 Li\n0.899150 0.652184 0.377532 Li\n0.858379 0.167172 0.943426 Si\n0.858379 0.332828 0.443426 Si\n0.433599 0.604763 0.813353 Si\n0.566401 0.395237 0.186647 Si\n0.566401 0.104763 0.686647 Si\n0.391207 0.680696 0.442678 Si\n0.066401 0.395237 0.313353 Si\n0.891207 0.819304 0.557322 Si\n0.066401 0.104763 0.813353 Si\n0.413764 0.143979 0.199568 Si\n0.608793 0.180696 0.057322 Si\n0.586236 0.643979 0.300432 Si\n0.913764 0.143979 0.300432 Si\n0.086236 0.856021 0.699568 Si\n0.108793 0.319304 0.942678 Si\n0.933599 0.604763 0.686647 Si\n0.913764 0.356021 0.800432 Si\n0.433599 0.895237 0.313353 Si\n0.891207 0.680696 0.057322 Si\n0.586236 0.856021 0.800432 Si\n0.933599 0.895237 0.186647 Si\n0.086236 0.643979 0.199568 Si\n0.358379 0.167172 0.556574 Si\n0.358379 0.332828 0.056574 Si\n0.413764 0.356021 0.699568 Si\n0.608793 0.319304 0.557322 Si\n0.141621 0.667172 0.556574 Si\n0.641621 0.832828 0.443426 Si\n0.391207 0.819304 0.942678 Si\n0.108793 0.180696 0.442678 Si\n0.141621 0.832828 0.056574 Si\n0.641621 0.667172 0.943426 Si\n0.162345 0.975021 0.767515 N\n0.662345 0.524979 0.232485 N\n0.289309 0.281363 0.632486 N\n0.442975 0.040870 0.615116 N\n0.210691 0.781363 0.632486 N\n0.710691 0.718637 0.367514 N\n0.031351 0.433569 0.869921 N\n0.493390 0.274813 0.261907 N\n0.057025 0.959130 0.115116 N\n0.942975 0.459130 0.384884 N\n0.662345 0.975021 0.732485 N\n0.263291 0.588631 0.492411 N\n0.942975 0.040870 0.884884 N\n0.337655 0.475021 0.767515 N\n0.968649 0.933569 0.630079 N\n0.993390 0.274813 0.238093 N\n0.516365 0.750113 0.012785 N\n0.263291 0.911369 0.992411 N\n0.289309 0.218637 0.132486 N\n0.983635 0.249887 0.512785 N\n0.483635 0.250113 0.487215 N\n0.557025 0.540870 0.884884 N\n0.315763 0.806597 0.378054 N\n0.837655 0.475021 0.732485 N\n0.684237 0.306597 0.121946 N\n0.493390 0.225187 0.761907 N\n0.983635 0.250113 0.012785 N\n0.710691 0.781363 0.867514 N\n0.057025 0.540870 0.615116 N\n0.468649 0.933569 0.869921 N\n0.557025 0.959130 0.384884 N\n0.016365 0.749887 0.987215 N\n0.483635 0.249887 0.987215 N\n0.815763 0.693403 0.621946 N\n0.789309 0.281363 0.867514 N\n0.736709 0.088631 0.007589 N\n0.468649 0.566431 0.369921 N\n0.315763 0.693403 0.878054 N\n0.184237 0.306597 0.378054 N\n0.016365 0.750113 0.487215 N\n0.531351 0.066431 0.130079 N\n0.006610 0.725187 0.761907 N\n0.531351 0.433569 0.630079 N\n0.993390 0.225187 0.738093 N\n0.337655 0.024979 0.267515 N\n0.162345 0.524979 0.267515 N\n0.210691 0.718637 0.132486 N\n0.236709 0.088631 0.492411 N\n0.763291 0.588631 0.007589 N\n0.763291 0.911369 0.507589 N\n0.506610 0.774813 0.238093 N\n0.789309 0.218637 0.367514 N\n0.968649 0.566431 0.130079 N\n0.031351 0.066431 0.369921 N\n0.516365 0.749887 0.512785 N\n0.506610 0.725187 0.738093 N\n0.236709 0.411369 0.992411 N\n0.736709 0.411369 0.507589 N\n0.184237 0.193403 0.878054 N\n0.837655 0.024979 0.232485 N\n0.006610 0.774813 0.261907 N\n0.815763 0.806597 0.121946 N\n0.442975 0.459130 0.115116 N\n0.684237 0.193403 0.621946 N\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Li",
"Si",
"N"
],
"chemical_system": "Li-N-Si",
"density": 2.4845290124560155,
"density_atomic": 0.10690190780973471,
"volume": 1496.6992009606593,
"volume_molar": 5.633333289727886,
"formula_full": "Li64 Si32 N64",
"formula_reduced": "Li2SiN2",
"formula_anonymous": "AB2C2",
"energy": -1008.7987751,
"energy_per_atom": -6.304992344375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -985.6947751,
"band_gap": 3.8508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.015000Z",
"spacegroup": 61
},
{
"id": "mp-1204321",
"created_at": "2022-09-04T14:42:47.365324Z",
"structure_string": "K8 Ca4 V16 H56 O76\n1.0\n8.081357 0.000000 0.000000\n0.000000 14.897720 0.000000\n-5.860176 0.000000 15.468355\nK Ca V H O\n8 4 16 56 76\ndirect\n0.358580 0.317343 0.702560 K\n0.358580 0.182657 0.202560 K\n0.641420 0.682657 0.297440 K\n0.641420 0.817343 0.797440 K\n0.343494 0.061110 0.697276 K\n0.343494 0.438890 0.197276 K\n0.656506 0.938890 0.302724 K\n0.656506 0.561110 0.802724 K\n0.884463 0.184547 0.781109 Ca\n0.884463 0.315453 0.281109 Ca\n0.115537 0.815453 0.218891 Ca\n0.115537 0.684547 0.718891 Ca\n0.614528 0.438701 0.578506 V\n0.614528 0.061299 0.078506 V\n0.385472 0.561299 0.421494 V\n0.385472 0.938701 0.921494 V\n0.614513 0.186851 0.578654 V\n0.614513 0.313149 0.078654 V\n0.385487 0.813149 0.421346 V\n0.385487 0.686851 0.921346 V\n0.380245 0.063097 0.425066 V\n0.380245 0.436903 0.925066 V\n0.619755 0.936903 0.574934 V\n0.619755 0.563097 0.074934 V\n0.372698 0.313083 0.430626 V\n0.372698 0.186917 0.930626 V\n0.627302 0.686917 0.569374 V\n0.627302 0.813083 0.069374 V\n0.950112 0.355670 0.699000 H\n0.950112 0.144330 0.199000 H\n0.049888 0.644330 0.301000 H\n0.049888 0.855670 0.801000 H\n0.066094 0.360966 0.799240 H\n0.066094 0.139034 0.299240 H\n0.933906 0.639034 0.200760 H\n0.933906 0.860966 0.700760 H\n0.950300 0.013571 0.698138 H\n0.950300 0.486429 0.198138 H\n0.049700 0.986429 0.301862 H\n0.049700 0.513571 0.801862 H\n0.067150 0.008952 0.798316 H\n0.067150 0.491048 0.298316 H\n0.932850 0.991048 0.201684 H\n0.932850 0.508952 0.701684 H\n0.788400 0.025905 0.885505 H\n0.788400 0.474095 0.385505 H\n0.211600 0.974095 0.114495 H\n0.211600 0.525905 0.614495 H\n0.646961 0.105413 0.863634 H\n0.646961 0.394587 0.363634 H\n0.353039 0.894587 0.136366 H\n0.353039 0.605413 0.636366 H\n0.772676 0.342038 0.878358 H\n0.772676 0.157962 0.378358 H\n0.227324 0.657962 0.121642 H\n0.227324 0.842038 0.621642 H\n0.637786 0.258792 0.859644 H\n0.637786 0.241208 0.359644 H\n0.362214 0.741208 0.140356 H\n0.362214 0.758792 0.640356 H\n0.023985 0.198149 0.580371 H\n0.023985 0.301851 0.080371 H\n0.976015 0.801851 0.419629 H\n0.976015 0.698149 0.919629 H\n0.134948 0.212328 0.519973 H\n0.134948 0.287672 0.019973 H\n0.865052 0.787672 0.480027 H\n0.865052 0.712328 0.980027 H\n0.011074 0.420447 0.568320 H\n0.011074 0.079553 0.068320 H\n0.988926 0.579553 0.431680 H\n0.988926 0.920447 0.931680 H\n0.130962 0.407618 0.510677 H\n0.130962 0.092382 0.010677 H\n0.869038 0.592382 0.489323 H\n0.869038 0.907618 0.989323 H\n0.017312 0.939465 0.577709 H\n0.017312 0.560535 0.077709 H\n0.982688 0.060535 0.422291 H\n0.982688 0.439465 0.922291 H\n0.121805 0.942391 0.512416 H\n0.121805 0.557609 0.012416 H\n0.878195 0.057609 0.487584 H\n0.878195 0.442391 0.987584 H\n0.415114 0.437881 0.463129 O\n0.415114 0.062119 0.963129 O\n0.584886 0.562119 0.536871 O\n0.584886 0.937881 0.036871 O\n0.554744 0.312573 0.549381 O\n0.554744 0.187427 0.049381 O\n0.445256 0.687427 0.450619 O\n0.445256 0.812573 0.950619 O\n0.840207 0.431051 0.611512 O\n0.840207 0.068949 0.111512 O\n0.159793 0.568949 0.388488 O\n0.159793 0.931051 0.888488 O\n0.563186 0.448438 0.666183 O\n0.563186 0.051562 0.166183 O\n0.436814 0.551562 0.333817 O\n0.436814 0.948438 0.833817 O\n0.416080 0.187227 0.463294 O\n0.416080 0.312773 0.963294 O\n0.583920 0.812773 0.536706 O\n0.583920 0.687227 0.036706 O\n0.834080 0.190772 0.604758 O\n0.834080 0.309228 0.104758 O\n0.165920 0.809228 0.395242 O\n0.165920 0.690772 0.895242 O\n0.573592 0.062362 0.542103 O\n0.573592 0.437638 0.042103 O\n0.426408 0.937638 0.457897 O\n0.426408 0.562362 0.957897 O\n0.585731 0.181589 0.674747 O\n0.585731 0.318411 0.174747 O\n0.414269 0.818411 0.325253 O\n0.414269 0.681589 0.825253 O\n0.436515 0.066370 0.338525 O\n0.436515 0.433630 0.838525 O\n0.563485 0.933630 0.661475 O\n0.563485 0.566370 0.161475 O\n0.152747 0.059750 0.389495 O\n0.152747 0.440250 0.889495 O\n0.847253 0.940250 0.610505 O\n0.847253 0.559750 0.110505 O\n0.150583 0.313565 0.404042 O\n0.150583 0.186435 0.904042 O\n0.849417 0.686435 0.595958 O\n0.849417 0.813565 0.095958 O\n0.433008 0.313398 0.342791 O\n0.433008 0.186602 0.842791 O\n0.566992 0.686602 0.657209 O\n0.566992 0.813398 0.157209 O\n0.019644 0.318825 0.749889 O\n0.019644 0.181175 0.249889 O\n0.980356 0.681175 0.250111 O\n0.980356 0.818825 0.750111 O\n0.019045 0.050985 0.748792 O\n0.019045 0.449015 0.248792 O\n0.980955 0.949015 0.251208 O\n0.980955 0.550985 0.751208 O\n0.756204 0.085397 0.856368 O\n0.756204 0.414603 0.356368 O\n0.243796 0.914603 0.143632 O\n0.243796 0.585397 0.643632 O\n0.737296 0.284382 0.846279 O\n0.737296 0.215618 0.346279 O\n0.262704 0.715618 0.153721 O\n0.262704 0.784382 0.653721 O\n0.144861 0.193252 0.577895 O\n0.144861 0.306748 0.077895 O\n0.855139 0.806748 0.422105 O\n0.855139 0.693252 0.922105 O\n0.134365 0.423100 0.568675 O\n0.134365 0.076900 0.068675 O\n0.865635 0.576900 0.431325 O\n0.865635 0.923100 0.931325 O\n0.138561 0.942175 0.573635 O\n0.138561 0.557825 0.073635 O\n0.861439 0.057825 0.426365 O\n0.861439 0.442175 0.926365 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Ca",
"V",
"H",
"O"
],
"chemical_system": "Ca-H-K-O-V",
"density": 2.283158531942565,
"density_atomic": 0.08591554553132451,
"volume": 1862.293942388628,
"volume_molar": 7.009372660974781,
"formula_full": "K8 Ca4 V16 H56 O76",
"formula_reduced": "K2CaV4H14O19",
"formula_anonymous": "AB2C4D14E19",
"energy": -1026.55719404,
"energy_per_atom": -6.41598246275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -947.14519404,
"band_gap": 3.0279,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2072814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.697000Z",
"spacegroup": 14
},
{
"id": "mp-729102",
"created_at": "2022-09-04T14:42:03.995463Z",
"structure_string": "Mo8 As4 H72 C24 N4 O48\n1.0\n10.538785 0.000000 0.000000\n0.000000 12.895597 0.000000\n0.000000 5.708202 13.208383\nMo As H C N O\n8 4 72 24 4 48\ndirect\n0.533450 0.208570 0.109714 Mo\n0.033450 0.291430 0.890286 Mo\n0.466550 0.791430 0.890286 Mo\n0.966550 0.708570 0.109714 Mo\n0.366449 0.032414 0.342675 Mo\n0.866449 0.467586 0.657325 Mo\n0.633551 0.967586 0.657325 Mo\n0.133551 0.532414 0.342675 Mo\n0.366687 0.967992 0.134073 As\n0.866687 0.532008 0.865927 As\n0.633313 0.032008 0.865927 As\n0.133313 0.467992 0.134073 As\n0.287364 0.974160 0.969385 H\n0.787364 0.525840 0.030615 H\n0.712636 0.025840 0.030615 H\n0.212636 0.474160 0.969385 H\n0.166744 0.922727 0.065710 H\n0.666744 0.577273 0.934290 H\n0.833256 0.077273 0.934290 H\n0.333256 0.422727 0.065710 H\n0.202306 0.071997 0.007719 H\n0.702306 0.428003 0.992281 H\n0.797694 0.928003 0.992281 H\n0.297694 0.571997 0.007719 H\n0.500155 0.813867 0.120603 H\n0.000155 0.686133 0.879397 H\n0.499845 0.186133 0.879397 H\n0.999845 0.313867 0.120603 H\n0.522917 0.824338 0.240664 H\n0.022917 0.675662 0.759336 H\n0.477083 0.175662 0.759336 H\n0.977083 0.324338 0.240664 H\n0.382164 0.757485 0.219122 H\n0.882164 0.742515 0.780878 H\n0.617836 0.242515 0.780878 H\n0.117836 0.257485 0.219122 H\n0.384041 0.443374 0.812132 H\n0.884041 0.056626 0.187868 H\n0.615959 0.556626 0.187868 H\n0.115959 0.943374 0.812132 H\n0.539234 0.452874 0.757566 H\n0.039234 0.047126 0.242434 H\n0.460766 0.547126 0.242434 H\n0.960766 0.952874 0.757566 H\n0.486542 0.561093 0.796161 H\n0.986542 0.938907 0.203839 H\n0.513458 0.438907 0.203839 H\n0.013458 0.061093 0.796161 H\n0.288851 0.424294 0.670129 H\n0.788851 0.075706 0.329871 H\n0.711149 0.575706 0.329871 H\n0.211149 0.924294 0.670129 H\n0.322197 0.521362 0.543169 H\n0.822197 0.978638 0.456831 H\n0.677803 0.478638 0.456831 H\n0.177803 0.021362 0.543169 H\n0.444875 0.427998 0.618461 H\n0.944875 0.072002 0.381539 H\n0.555125 0.572002 0.381539 H\n0.055125 0.927998 0.618461 H\n0.583159 0.592634 0.588928 H\n0.083159 0.907366 0.411072 H\n0.416841 0.407366 0.411072 H\n0.916841 0.092634 0.588928 H\n0.460568 0.690180 0.518489 H\n0.960568 0.809820 0.481511 H\n0.539432 0.309820 0.481511 H\n0.039432 0.190180 0.518489 H\n0.529851 0.701477 0.627830 H\n0.029851 0.798523 0.372170 H\n0.470149 0.298523 0.372170 H\n0.970149 0.201477 0.627830 H\n0.216298 0.576045 0.713246 H\n0.716298 0.923955 0.286754 H\n0.783702 0.423955 0.286754 H\n0.283702 0.076045 0.713246 H\n0.320513 0.692632 0.699150 H\n0.820513 0.807368 0.300850 H\n0.679487 0.307368 0.300850 H\n0.179487 0.192632 0.699150 H\n0.252733 0.680182 0.589622 H\n0.752733 0.819818 0.410378 H\n0.747267 0.319818 0.410378 H\n0.247267 0.180182 0.589622 H\n0.240761 0.986357 0.032241 C\n0.740761 0.513643 0.967759 C\n0.759239 0.013643 0.967759 C\n0.259239 0.486357 0.032241 C\n0.453104 0.824046 0.184402 C\n0.953104 0.675954 0.815598 C\n0.546896 0.175954 0.815598 C\n0.046896 0.324046 0.184402 C\n0.456597 0.500742 0.764491 C\n0.956597 0.999258 0.235509 C\n0.543403 0.499258 0.235509 C\n0.043403 0.000742 0.764491 C\n0.361538 0.478357 0.619455 C\n0.861538 0.021643 0.380545 C\n0.638462 0.521643 0.380545 C\n0.138462 0.978357 0.619455 C\n0.501421 0.642822 0.593595 C\n0.001421 0.857178 0.406405 C\n0.498579 0.357178 0.406405 C\n0.998579 0.142822 0.593595 C\n0.289513 0.633398 0.666343 C\n0.789513 0.866602 0.333657 C\n0.710487 0.366602 0.333657 C\n0.210487 0.133398 0.666343 C\n0.402090 0.564244 0.660288 N\n0.902090 0.935756 0.339712 N\n0.597910 0.435756 0.339712 N\n0.097910 0.064244 0.660288 N\n0.709003 0.158167 0.108274 O\n0.209003 0.341833 0.891726 O\n0.290997 0.841833 0.891726 O\n0.790997 0.658167 0.108274 O\n0.700206 0.246873 0.147873 O\n0.200206 0.253127 0.852127 O\n0.299794 0.753127 0.852127 O\n0.799794 0.746873 0.147873 O\n0.457495 0.285221 0.190023 O\n0.957495 0.214779 0.809977 O\n0.542505 0.714779 0.809977 O\n0.042505 0.785221 0.190023 O\n0.365108 0.204008 0.182153 O\n0.865108 0.295992 0.817847 O\n0.634892 0.795992 0.817847 O\n0.134892 0.704008 0.182153 O\n0.196369 0.092370 0.352086 O\n0.696369 0.407630 0.647914 O\n0.803631 0.907630 0.647914 O\n0.303631 0.592370 0.352086 O\n0.294998 0.131054 0.403632 O\n0.794998 0.368946 0.596368 O\n0.705002 0.868946 0.596368 O\n0.205002 0.631054 0.403632 O\n0.535109 0.087010 0.359157 O\n0.035109 0.412990 0.640843 O\n0.464891 0.912990 0.640843 O\n0.964891 0.587010 0.359157 O\n0.540806 0.047224 0.276766 O\n0.040806 0.452776 0.723234 O\n0.459194 0.952776 0.723234 O\n0.959194 0.547224 0.276766 O\n0.481697 0.071436 0.080979 O\n0.981697 0.428564 0.919021 O\n0.518303 0.928564 0.919021 O\n0.018303 0.571436 0.080979 O\n0.290420 0.987682 0.232502 O\n0.790420 0.512318 0.767498 O\n0.709580 0.012318 0.767498 O\n0.209580 0.487682 0.232502 O\n0.508923 0.308169 0.989439 O\n0.008923 0.191831 0.010561 O\n0.491077 0.691831 0.010561 O\n0.991077 0.808169 0.989439 O\n0.366199 0.899426 0.437376 O\n0.866199 0.600574 0.562624 O\n0.633801 0.100574 0.562624 O\n0.133801 0.399426 0.437376 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Mo",
"As",
"H",
"C",
"N",
"O"
],
"chemical_system": "As-C-H-Mo-N-O",
"density": 2.083253756976184,
"density_atomic": 0.08913296056419866,
"volume": 1795.0710824281311,
"volume_molar": 6.756356707867355,
"formula_full": "Mo8 As4 H72 C24 N4 O48",
"formula_reduced": "Mo2AsH18C6NO12",
"formula_anonymous": "ABC2D6E12F18",
"energy": -918.69134922,
"energy_per_atom": -5.741820932625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -883.9033492199999,
"band_gap": 2.7111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.812000Z",
"spacegroup": 14
},
{
"id": "mp-697313",
"created_at": "2022-09-04T14:44:10.009793Z",
"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 0.859171 Si\n0.105838 0.395430 0.961518 Si\n0.935500 0.037832 0.789846 Si\n0.752682 0.856051 0.963846 Si\n0.394149 0.039083 0.604553 Si\n0.752424 0.397568 0.789200 Si\n0.566097 0.210528 0.962228 Si\n0.338447 0.687113 0.018999 O\n0.067102 0.407111 0.026472 O\n0.631744 0.971590 0.041388 O\n0.498182 0.783963 0.005378 O\n0.500296 0.847838 0.146978 O\n0.292675 0.640773 0.146264 O\n0.222185 0.504890 0.214467 O\n0.868607 0.959487 0.028951 O\n0.070072 0.159612 0.041470 O\n0.337287 0.685592 0.307006 O\n0.632647 0.981731 0.320195 O\n0.220010 0.213336 0.001740 O\n0.508694 0.856087 0.358459 O\n0.333088 0.151133 0.021149 O\n0.869870 0.681112 0.021250 O\n0.712453 0.999087 0.494397 O\n0.002951 0.996182 0.217153 O\n0.623934 0.962976 0.595568 O\n0.295093 0.152127 0.145101 O\n0.788149 0.505682 0.001555 O\n0.000210 0.853627 0.152855 O\n0.162764 0.983317 0.313903 O\n0.991262 0.640181 0.143892 O\n0.618284 0.159436 0.028523 O\n0.877907 0.405418 0.037304 O\n0.507353 0.152465 0.150159 O\n0.338738 0.151457 0.319090 O\n0.841185 0.319637 0.153023 O\n0.556797 0.032770 0.157074 O\n0.132165 0.596369 0.157940 O\n0.502790 0.154018 0.356634 O\n0.711571 0.213029 0.217987 O\n0.206032 0.853134 0.357705 O\n0.000549 0.494775 0.217411 O\n0.880634 0.971056 0.838953 O\n0.496201 0.214370 0.493578 O\n0.786645 0.780323 0.788232 O\n0.631150 0.151126 0.312542 O\n0.163165 0.692672 0.314573 O\n0.007185 0.362802 0.153031 O\n0.791299 0.144283 0.153306 O\n0.723746 0.010360 0.222173 O\n0.368200 0.842451 0.403755 O\n0.557158 0.024465 0.401704 O\n0.832442 0.019797 0.155344 O\n0.132626 0.310982 0.154017 O\n0.988413 0.847780 0.843231 O\n0.277440 0.786174 0.494542 O\n0.725394 0.213967 0.502506 O\n0.007610 0.145773 0.153460 O\n0.865021 0.685824 0.850293 O\n0.171877 0.986322 0.850643 O\n0.431995 0.973187 0.593307 O\n0.632395 0.161409 0.591059 O\n0.281756 0.002897 0.787865 O\n0.202704 0.855343 0.843336 O\n0.994323 0.640038 0.841570 O\n0.833604 0.312245 0.677844 O\n0.365244 0.843922 0.688600 O\n0.209819 0.212453 0.222625 O\n0.499833 0.783156 0.504850 O\n0.122873 0.022946 0.156283 O\n0.007122 0.505921 0.786770 O\n0.792915 0.147438 0.638353 O\n0.290515 0.777891 0.790005 O\n0.492453 0.847068 0.636687 O\n0.867530 0.408821 0.838399 O\n0.429345 0.958959 0.838592 O\n0.163850 0.678881 0.849632 O\n0.658626 0.846440 0.680229 O\n0.492138 0.846799 0.854513 O\n0.120537 0.598001 0.965046 O\n0.376647 0.843967 0.977230 O\n0.007386 0.360389 0.853868 O\n0.846670 0.022724 0.687981 O\n0.007020 0.145113 0.853804 O\n0.209050 0.496208 0.986050 O\n0.708837 0.847446 0.856321 O\n0.378649 0.034525 0.401819 O\n0.013194 0.013716 0.789607 O\n0.290768 0.014416 0.503496 O\n0.134126 0.321529 0.978000 O\n0.667884 0.845362 0.980679 O\n0.492511 0.146612 0.638529 O\n0.777461 0.778986 0.990943 O\n0.365243 0.022565 0.677993 O\n0.666361 0.323672 0.687583 O\n0.943523 0.843790 0.966982 O\n0.132982 0.032370 0.976803 O\n0.776393 0.499263 0.788404 O\n0.707263 0.361728 0.852373 O\n0.494242 0.146968 0.855026 O\n0.490053 0.212952 0.987458 O\n0.367242 0.022748 0.966586 O\n0.943569 0.599270 0.975757 O\n0.655788 0.311696 0.977717 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Al",
"Tl",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Si-Tl",
"density": 2.358730911117441,
"density_atomic": 0.040204589926485686,
"volume": 4004.5178994336065,
"volume_molar": 14.97873942007994,
"formula_full": "Al24 Tl10 Cd7 Si24 O96",
"formula_reduced": "Al24Tl10Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1201.52263571,
"energy_per_atom": -7.462873513726708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1135.57063571,
"band_gap": 2.6653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.822000Z",
"spacegroup": 1
},
{
"id": "mp-707302",
"created_at": "2022-09-04T14:46:39.999127Z",
"structure_string": "Rb10 Al24 Cd7 Si24 O96\n1.0\n-17.822167 0.000000 0.000000\n-8.903820 -15.443424 0.000000\n-8.900810 -5.130481 14.581096\nRb Al Cd Si O\n10 24 7 24 96\ndirect\n0.740855 0.740701 0.272966 Rb\n0.589748 0.154733 0.588880 Rb\n0.156126 0.590716 0.587706 Rb\n0.591413 0.591396 0.157641 Rb\n0.250527 0.750504 0.250760 Rb\n0.750522 0.250303 0.251023 Rb\n0.160791 0.161682 0.587510 Rb\n0.590471 0.155229 0.163545 Rb\n0.155217 0.589455 0.163632 Rb\n0.249385 0.249552 0.250329 Rb\n0.607418 0.787973 0.963895 Al\n0.964903 0.608014 0.788560 Al\n0.788696 0.963321 0.607223 Al\n0.789036 0.138616 0.968962 Al\n0.139056 0.968809 0.789045 Al\n0.139120 0.602095 0.969526 Al\n0.214295 0.398197 0.860795 Al\n0.601883 0.137908 0.789035 Al\n0.970068 0.137272 0.602449 Al\n0.398902 0.027041 0.859341 Al\n0.139439 0.789582 0.601597 Al\n0.966543 0.789708 0.137191 Al\n0.026412 0.216146 0.860133 Al\n0.860023 0.215227 0.396169 Al\n0.605333 0.966163 0.138590 Al\n0.029413 0.857999 0.396839 Al\n0.396489 0.859706 0.214171 Al\n0.789236 0.604992 0.138793 Al\n0.858681 0.396919 0.030432 Al\n0.858254 0.029945 0.216103 Al\n0.215552 0.859541 0.029602 Al\n0.215858 0.028910 0.395427 Al\n0.029829 0.396291 0.214741 Al\n0.395870 0.214157 0.029738 Al\n0.998182 0.998961 0.007497 Cd\n0.994078 0.502012 0.002776 Cd\n0.502366 0.992746 0.002486 Cd\n0.999501 0.998833 0.494532 Cd\n0.167502 0.775458 0.777094 Cd\n0.779218 0.156762 0.780108 Cd\n0.215201 0.216080 0.854137 Cd\n0.789328 0.604158 0.963830 Si\n0.604900 0.964180 0.789205 Si\n0.964819 0.789135 0.604449 Si\n0.141920 0.788796 0.964861 Si\n0.966366 0.138583 0.789237 Si\n0.603603 0.140843 0.965999 Si\n0.140967 0.604691 0.788059 Si\n0.397004 0.210873 0.856467 Si\n0.142754 0.965751 0.603392 Si\n0.035365 0.399207 0.855266 Si\n0.788717 0.140162 0.603987 Si\n0.789721 0.964849 0.141256 Si\n0.210149 0.036462 0.856727 Si\n0.210911 0.854879 0.397631 Si\n0.964910 0.603827 0.141237 Si\n0.852996 0.036676 0.399845 Si\n0.603981 0.788856 0.141817 Si\n0.854337 0.398743 0.210919 Si\n0.399541 0.854122 0.036210 Si\n0.036997 0.853747 0.210370 Si\n0.855247 0.210328 0.036798 Si\n0.037398 0.210204 0.398059 Si\n0.399227 0.036964 0.210067 Si\n0.210221 0.397713 0.036888 Si\n0.686995 0.678541 0.983612 O\n0.410392 0.958417 0.969274 O\n0.971012 0.409079 0.958146 O\n0.777056 0.504911 0.001494 O\n0.632611 0.858573 0.851256 O\n0.852743 0.632115 0.858188 O\n0.505379 0.006481 0.774552 O\n0.958196 0.160532 0.969028 O\n0.160544 0.970965 0.957959 O\n0.679238 0.986338 0.687383 O\n0.987327 0.686754 0.678887 O\n0.217831 0.780709 0.995147 O\n0.858752 0.851018 0.633854 O\n0.155056 0.687703 0.975261 O\n0.682138 0.153653 0.975337 O\n0.000236 0.213350 0.779045 O\n0.003794 0.775417 0.505845 O\n0.957177 0.969027 0.409701 O\n0.506058 0.217757 0.996227 O\n0.854706 0.153042 0.849045 O\n0.157258 0.849075 0.852215 O\n0.979454 0.150076 0.687961 O\n0.160138 0.412670 0.969682 O\n0.157063 0.639408 0.849686 O\n0.640010 0.154620 0.854357 O\n0.410463 0.161111 0.957694 O\n0.154226 0.978412 0.680968 O\n0.318240 0.310309 0.844222 O\n0.036499 0.599080 0.840627 O\n0.594061 0.026797 0.843023 O\n0.850975 0.152418 0.641918 O\n0.157753 0.853903 0.640538 O\n0.216312 0.506060 0.777832 O\n0.495186 0.214493 0.775332 O\n0.968969 0.957519 0.163308 O\n0.776167 0.002977 0.214869 O\n0.218222 0.998196 0.505934 O\n0.156671 0.683092 0.687996 O\n0.688042 0.155397 0.682788 O\n0.146211 0.357888 0.849531 O\n0.356948 0.147010 0.849987 O\n0.017878 0.497860 0.775063 O\n0.841069 0.035788 0.597450 O\n0.027348 0.842544 0.595091 O\n0.028285 0.320222 0.841515 O\n0.309688 0.028243 0.843573 O\n0.851164 0.857025 0.157342 O\n0.779621 0.217852 0.506910 O\n0.218536 0.775554 0.496933 O\n0.145712 0.146656 0.849882 O\n0.687521 0.981590 0.150537 O\n0.981967 0.680248 0.149988 O\n0.969725 0.161621 0.412319 O\n0.161889 0.957520 0.411649 O\n0.004026 0.505793 0.214708 O\n0.633447 0.851428 0.158171 O\n0.857021 0.633472 0.158690 O\n0.311938 0.842369 0.321065 O\n0.841393 0.322093 0.312317 O\n0.774015 0.011948 0.499655 O\n0.211988 0.016256 0.776075 O\n0.025106 0.034012 0.842227 O\n0.505209 0.776914 0.216496 O\n0.775039 0.498131 0.216043 O\n0.845296 0.142951 0.368549 O\n0.144208 0.845942 0.367159 O\n0.411119 0.969918 0.162186 O\n0.957925 0.410496 0.162652 O\n0.679906 0.686612 0.156226 O\n0.838725 0.026710 0.322918 O\n0.597536 0.839625 0.036017 O\n0.365720 0.847381 0.142331 O\n0.846880 0.365683 0.144880 O\n0.841302 0.595358 0.026894 O\n0.026077 0.839374 0.311697 O\n0.846538 0.144318 0.142454 O\n0.143270 0.845730 0.143480 O\n0.498752 0.775571 0.010309 O\n0.037217 0.023470 0.598438 O\n0.011418 0.215520 0.498375 O\n0.012893 0.775125 0.212264 O\n0.322299 0.843508 0.022851 O\n0.845608 0.310832 0.022771 O\n0.143751 0.143682 0.368643 O\n0.776972 0.216889 0.008371 O\n0.026671 0.311274 0.321573 O\n0.322675 0.026240 0.311466 O\n0.842168 0.026187 0.035147 O\n0.036512 0.841623 0.022649 O\n0.499074 0.013134 0.214215 O\n0.145009 0.366329 0.142990 O\n0.367407 0.143657 0.144188 O\n0.217656 0.497020 0.009565 O\n0.026240 0.597055 0.035062 O\n0.597701 0.036258 0.024777 O\n0.311388 0.321092 0.023138 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Rb",
"Al",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.8615773276831362,
"density_atomic": 0.04011729136528531,
"volume": 4013.2320633022127,
"volume_molar": 15.01133440232991,
"formula_full": "Rb10 Al24 Cd7 Si24 O96",
"formula_reduced": "Rb10Al24Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1203.91713932,
"energy_per_atom": -7.477746206956521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.96513932,
"band_gap": 2.2832,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.335000Z",
"spacegroup": 1
},
{
"id": "mp-721330",
"created_at": "2022-09-04T14:45:33.056227Z",
"structure_string": "Rb14 Na3 Al17 Si31 O96\n1.0\n-17.606754 0.000000 0.000000\n-8.646399 15.440049 0.000000\n-8.776025 5.176137 -14.678826\nRb Na Al Si O\n14 3 17 31 96\ndirect\n0.256932 0.256532 0.249923 Rb\n0.249852 0.734561 0.261036 Rb\n0.738147 0.254217 0.263381 Rb\n0.263722 0.265267 0.743281 Rb\n0.739775 0.738414 0.274937 Rb\n0.752261 0.253699 0.742276 Rb\n0.256625 0.753279 0.742971 Rb\n0.977324 0.413267 0.685009 Rb\n0.416742 0.979295 0.685386 Rb\n0.699680 0.407320 0.961987 Rb\n0.409473 0.702900 0.962896 Rb\n0.751867 0.753168 0.743468 Rb\n0.912052 0.738987 0.894292 Rb\n0.933835 0.946788 0.902698 Rb\n0.014524 0.477956 0.001811 Na\n0.527711 0.007365 0.974082 Na\n0.977553 0.976764 0.568973 Na\n0.850865 0.399559 0.219584 Al\n0.217421 0.400815 0.855079 Al\n0.401314 0.215996 0.854512 Al\n0.153917 0.969280 0.597712 Al\n0.970854 0.152991 0.597114 Al\n0.153552 0.965439 0.776629 Al\n0.966021 0.153649 0.776050 Al\n0.150373 0.602509 0.964207 Al\n0.601167 0.151390 0.964925 Al\n0.147369 0.782948 0.964153 Al\n0.782578 0.147907 0.963782 Al\n0.780389 0.965058 0.599509 Al\n0.967930 0.778212 0.598115 Al\n0.603254 0.961388 0.782040 Al\n0.962279 0.600752 0.781193 Al\n0.599389 0.778242 0.969619 Al\n0.777550 0.600065 0.969374 Al\n0.391685 0.210221 0.034761 Si\n0.212136 0.392167 0.034915 Si\n0.396232 0.034293 0.212854 Si\n0.033745 0.399473 0.210069 Si\n0.036523 0.216695 0.386856 Si\n0.214870 0.038241 0.387216 Si\n0.867296 0.205568 0.036113 Si\n0.204701 0.867765 0.037407 Si\n0.388433 0.863458 0.040742 Si\n0.860709 0.389649 0.038602 Si\n0.030032 0.857345 0.214200 Si\n0.856640 0.032044 0.214131 Si\n0.036097 0.859241 0.386909 Si\n0.860581 0.033349 0.388616 Si\n0.602267 0.787012 0.144782 Si\n0.780994 0.606026 0.147010 Si\n0.396364 0.855245 0.218530 Si\n0.214529 0.858556 0.392274 Si\n0.856598 0.212855 0.395466 Si\n0.603734 0.966681 0.144383 Si\n0.964676 0.605515 0.143787 Si\n0.033648 0.208966 0.865245 Si\n0.209245 0.033247 0.865221 Si\n0.783682 0.964223 0.144531 Si\n0.963151 0.784823 0.143636 Si\n0.030922 0.392573 0.864867 Si\n0.392694 0.031912 0.865162 Si\n0.146920 0.785433 0.599030 Si\n0.787067 0.141887 0.601885 Si\n0.144464 0.608458 0.781033 Si\n0.608511 0.141683 0.782282 Si\n0.224564 0.489544 0.998660 O\n0.605415 0.033696 0.042530 O\n0.031460 0.609147 0.040656 O\n0.307200 0.306098 0.045996 O\n0.368915 0.136980 0.141837 O\n0.140305 0.373744 0.142165 O\n0.031138 0.813756 0.041960 O\n0.811724 0.032255 0.042824 O\n0.499822 0.999678 0.217625 O\n0.999571 0.502665 0.216643 O\n0.221601 0.792823 0.000051 O\n0.792433 0.221083 0.998951 O\n0.039008 0.318994 0.308282 O\n0.318243 0.040604 0.310433 O\n0.141970 0.142832 0.354485 O\n0.995076 0.785345 0.216903 O\n0.784637 0.996385 0.216987 O\n0.223493 0.009073 0.482469 O\n0.839672 0.306550 0.041102 O\n0.303207 0.840685 0.049307 O\n0.133735 0.852801 0.141873 O\n0.852600 0.135225 0.141186 O\n0.480275 0.785255 0.006352 O\n0.787402 0.483584 0.996836 O\n0.039900 0.038733 0.604002 O\n0.043109 0.826585 0.310108 O\n0.827796 0.042503 0.310500 O\n0.843905 0.371176 0.142255 O\n0.368801 0.849862 0.146288 O\n0.597194 0.820465 0.045570 O\n0.814214 0.606754 0.044549 O\n0.047462 0.047308 0.802839 O\n0.499052 0.782533 0.222557 O\n0.772738 0.508918 0.224538 O\n0.395221 0.960125 0.183392 O\n0.964218 0.403877 0.172566 O\n0.681873 0.688773 0.173412 O\n0.856829 0.137685 0.364955 O\n0.143161 0.855419 0.359629 O\n0.823974 0.312770 0.323086 O\n0.318377 0.826812 0.317620 O\n0.856187 0.633045 0.153475 O\n0.626868 0.859416 0.156028 O\n0.788318 0.999611 0.484422 O\n0.006384 0.785169 0.482771 O\n0.231395 0.990971 0.792627 O\n0.186172 0.965011 0.381775 O\n0.964007 0.183397 0.386690 O\n0.140403 0.139785 0.849259 O\n0.035707 0.309386 0.843940 O\n0.310135 0.033685 0.844916 O\n0.217651 0.783676 0.492264 O\n0.782597 0.212180 0.497054 O\n0.955147 0.682545 0.178681 O\n0.680680 0.956044 0.180109 O\n0.855153 0.856707 0.155083 O\n0.485419 0.986382 0.794530 O\n0.044069 0.818931 0.597438 O\n0.821564 0.039497 0.599966 O\n0.011192 0.223603 0.482061 O\n0.134193 0.379121 0.847035 O\n0.374469 0.135794 0.847975 O\n0.686180 0.167227 0.679592 O\n0.172412 0.684132 0.676690 O\n0.162110 0.856065 0.617978 O\n0.857869 0.158101 0.620206 O\n0.318862 0.318408 0.825154 O\n0.040951 0.603904 0.814866 O\n0.602430 0.039161 0.818319 O\n0.222160 0.510108 0.779460 O\n0.510351 0.219497 0.776461 O\n0.960660 0.961467 0.186160 O\n0.203119 0.954438 0.669647 O\n0.955763 0.202431 0.668857 O\n0.141312 0.641179 0.854641 O\n0.635456 0.143633 0.857096 O\n0.169851 0.392283 0.972211 O\n0.395398 0.167851 0.970739 O\n0.969605 0.966835 0.372560 O\n0.488018 0.222639 0.004541 O\n0.146324 0.857738 0.856792 O\n0.858302 0.145564 0.856933 O\n0.670712 0.192267 0.966426 O\n0.191017 0.671161 0.967609 O\n0.991206 0.231334 0.792341 O\n0.860524 0.857439 0.626453 O\n0.669697 0.965014 0.671310 O\n0.965667 0.668487 0.670861 O\n0.983089 0.485149 0.795113 O\n0.973806 0.170324 0.973176 O\n0.170943 0.973400 0.973442 O\n0.855443 0.635771 0.862086 O\n0.630951 0.852306 0.860978 O\n0.663457 0.664586 0.979713 O\n0.968213 0.386884 0.973254 O\n0.386898 0.968379 0.974137 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Rb",
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Rb-Si",
"density": 1.7189518694020718,
"density_atomic": 0.040346566579647705,
"volume": 3990.4262902314554,
"volume_molar": 14.926030318123253,
"formula_full": "Rb14 Na3 Al17 Si31 O96",
"formula_reduced": "Rb14Na3Al17Si31O96",
"formula_anonymous": "A3B14C17D31E96",
"energy": -1225.4423518,
"energy_per_atom": -7.611443178881988,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1159.4903518,
"band_gap": 2.0598,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.289000Z",
"spacegroup": 1
},
{
"id": "mp-693682",
"created_at": "2022-09-04T14:43:17.448671Z",
"structure_string": "Na25 Zr11 Sc5 Si12 P12 O96\n1.0\n-9.119735 0.000000 0.000000\n-4.508828 -7.933961 0.000000\n-4.472942 -2.388113 30.758348\nNa Zr Sc Si P O\n25 11 5 12 12 96\ndirect\n0.302226 0.179827 0.076901 Na\n0.609355 0.162728 0.123207 Na\n0.580640 0.794167 0.187932 Na\n0.543615 0.719101 0.461175 Na\n0.826164 0.395117 0.370665 Na\n0.995880 0.499463 0.004725 Na\n0.963829 0.806305 0.047693 Na\n0.921458 0.705769 0.316015 Na\n0.943839 0.087757 0.170864 Na\n0.819154 0.039464 0.442278 Na\n0.792987 0.968401 0.711510 Na\n0.077865 0.644991 0.621879 Na\n0.271621 0.711160 0.248239 Na\n0.203663 0.054484 0.296293 Na\n0.181113 0.953540 0.565626 Na\n0.189646 0.336491 0.422256 Na\n0.070418 0.288266 0.692411 Na\n0.058081 0.170022 0.951872 Na\n0.329384 0.894217 0.875164 Na\n0.456451 0.271863 0.539804 Na\n0.432178 0.202547 0.815984 Na\n0.440563 0.587226 0.671990 Na\n0.329074 0.547427 0.941214 Na\n0.706137 0.521514 0.790287 Na\n0.680795 0.840141 0.922892 Na\n0.298127 0.774811 0.138232 Zr\n0.657574 0.172025 0.012876 Zr\n0.545261 0.036066 0.388449 Zr\n0.576531 0.091611 0.235052 Zr\n0.906917 0.419276 0.262234 Zr\n0.793982 0.284963 0.639566 Zr\n0.835006 0.334090 0.487101 Zr\n0.154629 0.666525 0.512825 Zr\n0.045793 0.534254 0.889733 Zr\n0.085128 0.583822 0.737177 Zr\n0.404575 0.916258 0.763175 Zr\n0.958827 0.458524 0.112028 Sc\n0.222422 0.702430 0.360508 Sc\n0.474182 0.950364 0.610035 Sc\n0.340868 0.827295 0.986908 Sc\n0.724358 0.198074 0.861024 Sc\n0.308619 0.517208 0.058883 Si\n0.232527 0.141555 0.186529 Si\n0.651506 0.432017 0.184490 Si\n0.559048 0.770440 0.309737 Si\n0.482531 0.398570 0.436811 Si\n0.903986 0.681140 0.432186 Si\n0.813578 0.020959 0.561228 Si\n0.732177 0.648320 0.687058 Si\n0.154371 0.930404 0.682438 Si\n0.063791 0.269819 0.811535 Si\n0.982828 0.891003 0.938721 Si\n0.398289 0.182612 0.934127 Si\n0.604404 0.814557 0.063370 P\n0.019366 0.105143 0.062261 P\n0.939331 0.726713 0.189603 P\n0.852933 0.065193 0.313859 P\n0.263037 0.359286 0.313287 P\n0.186669 0.974202 0.437483 P\n0.099391 0.317757 0.565853 P\n0.512172 0.606039 0.563617 P\n0.435540 0.223336 0.687605 P\n0.349208 0.568002 0.815831 P\n0.762776 0.854735 0.814043 P\n0.689909 0.474290 0.937319 P\n0.131924 0.021116 0.021334 O\n0.150090 0.262950 0.143854 O\n0.135917 0.499917 0.067580 O\n0.293802 0.632975 0.013184 O\n0.381246 0.267743 0.273570 O\n0.473965 0.325724 0.059748 O\n0.321317 0.615638 0.097689 O\n0.243131 0.955280 0.186007 O\n0.398824 0.531006 0.396167 O\n0.466423 0.602824 0.181599 O\n0.637006 0.259054 0.195796 O\n0.382595 0.763332 0.317606 O\n0.517409 0.801668 0.026829 O\n0.843101 0.115595 0.062972 O\n0.490309 0.833308 0.107536 O\n0.780298 0.399282 0.141229 O\n0.427799 0.107823 0.187845 O\n0.730503 0.466502 0.224273 O\n0.545907 0.887991 0.263800 O\n0.615174 0.982777 0.056089 O\n0.629512 0.521664 0.522236 O\n0.784992 0.665462 0.066494 O\n0.735759 0.587905 0.309010 O\n0.580567 0.868041 0.347288 O\n0.008996 0.279059 0.062347 O\n0.497190 0.213867 0.432828 O\n0.908395 0.647422 0.154109 O\n0.648080 0.778924 0.646283 O\n0.783125 0.907157 0.193975 O\n0.715210 0.847701 0.428918 O\n0.880486 0.513628 0.446755 O\n0.955935 0.619689 0.234020 O\n0.637878 0.016836 0.572942 O\n0.759478 0.050984 0.278422 O\n0.088207 0.367352 0.312454 O\n0.745724 0.081072 0.358457 O\n0.026457 0.646044 0.387375 O\n0.674186 0.371461 0.439701 O\n0.988550 0.716161 0.470455 O\n0.096424 0.752769 0.179762 O\n0.796657 0.135901 0.514142 O\n0.877402 0.224378 0.305422 O\n0.880381 0.771692 0.772608 O\n0.028508 0.906022 0.315080 O\n0.988839 0.837499 0.558152 O\n0.101934 0.990777 0.103615 O\n0.848504 0.115173 0.596625 O\n0.238968 0.539155 0.311005 O\n0.745699 0.463843 0.683234 O\n0.143651 0.902926 0.402517 O\n0.892835 0.017948 0.897467 O\n0.036345 0.155116 0.444732 O\n0.965529 0.097492 0.679534 O\n0.110784 0.226130 0.230865 O\n0.129984 0.763192 0.696840 O\n0.218274 0.858467 0.480834 O\n0.888955 0.263812 0.823359 O\n0.010731 0.300045 0.529319 O\n0.336957 0.616997 0.561414 O\n0.986389 0.343056 0.609137 O\n0.276639 0.894049 0.637676 O\n0.923999 0.621359 0.689725 O\n0.239124 0.965267 0.720635 O\n0.347590 0.993240 0.425013 O\n0.045915 0.386344 0.764684 O\n0.123964 0.476312 0.554974 O\n0.272354 0.158687 0.568709 O\n0.239577 0.087673 0.808374 O\n0.340146 0.250365 0.355211 O\n0.097542 0.363025 0.847765 O\n0.489613 0.783902 0.562776 O\n0.993713 0.705004 0.937448 O\n0.390384 0.152474 0.653168 O\n0.286821 0.405405 0.694804 O\n0.207399 0.352804 0.933878 O\n0.362628 0.473244 0.481849 O\n0.375290 0.014943 0.945716 O\n0.468146 0.108540 0.731089 O\n0.259641 0.550021 0.779620 O\n0.588232 0.865451 0.811638 O\n0.236644 0.592450 0.859413 O\n0.516275 0.160097 0.888581 O\n0.171847 0.869542 0.939522 O\n0.487102 0.214779 0.972341 O\n0.597719 0.240890 0.674843 O\n0.372719 0.726505 0.804928 O\n0.522521 0.408787 0.818577 O\n0.590609 0.489945 0.604205 O\n0.738670 0.033460 0.813623 O\n0.654741 0.400027 0.901334 O\n0.540106 0.652979 0.943707 O\n0.612893 0.723142 0.732077 O\n0.721204 0.353675 0.979904 O\n0.854171 0.489616 0.927445 O\n0.841447 0.738977 0.854801 O\n0.862388 0.971113 0.983633 O\n",
"nsites": 161,
"nelements": 6,
"elements": [
"Na",
"Zr",
"Sc",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Sc-Si-Zr",
"density": 3.020061823655148,
"density_atomic": 0.07234201304664298,
"volume": 2225.5393957062574,
"volume_molar": 8.324541309235045,
"formula_full": "Na25 Zr11 Sc5 Si12 P12 O96",
"formula_reduced": "Na25Zr11Sc5Si12(PO8)12",
"formula_anonymous": "A5B11C12D12E25F96",
"energy": -1262.41903355,
"energy_per_atom": -7.841112009627329,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.46703355,
"band_gap": 3.9101,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.662000Z",
"spacegroup": 1
}
]
}