HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=83",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=81",
"results": [
{
"id": "jvasp-23932",
"created_at": "2022-09-04T14:37:44.916973Z",
"updated_at": "2022-09-04T14:37:44.916993Z",
"structure_string": "Ge6 Bi8 O24\n1.0\n8.633818 0.000000 -3.052516\n-4.316909 7.477106 -3.052516\n0.000000 0.000000 9.157546\nGe Bi O\n6 8 24\ndirect\n0.125000 0.750000 0.875000 Ge\n0.750000 0.875001 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.250000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.167131 0.167131 0.167131 Bi\n0.332869 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.332869 Bi\n0.000000 0.332869 0.500000 Bi\n0.500000 -0.000000 0.832869 Bi\n0.000000 0.832870 0.500000 Bi\n0.667131 0.667131 0.667131 Bi\n0.832869 0.500000 -0.000000 Bi\n0.166673 0.802441 0.717259 O\n0.282742 0.949415 0.085181 O\n0.550586 0.833327 0.135767 O\n0.217259 0.302441 0.666673 O\n0.333327 0.050585 0.635768 O\n0.585182 0.449415 0.782741 O\n0.782742 0.585182 0.449414 O\n0.050586 0.635768 0.333327 O\n0.717259 0.166673 0.802441 O\n0.914819 0.697560 0.864232 O\n0.697560 0.864233 0.914819 O\n0.864233 0.914819 0.697559 O\n0.085181 0.282742 0.949415 O\n0.833327 0.135768 0.550585 O\n0.666673 0.217259 0.302441 O\n0.364232 0.197560 0.414819 O\n0.197560 0.414819 0.364232 O\n0.949415 0.085181 0.282741 O\n0.135768 0.550586 0.833327 O\n0.302441 0.666674 0.217258 O\n0.414819 0.364233 0.197560 O\n0.635768 0.333327 0.050585 O\n0.449415 0.782742 0.585181 O\n0.802441 0.717259 0.166673 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ge",
"Bi",
"O"
],
"chemical_system": "Bi-Ge-O",
"density": 6.998804713763542,
"density_atomic": 0.0642788444354577,
"volume": 591.1742865594877,
"volume_molar": 9.368775703562658,
"formula_full": "Ge6 Bi8 O24",
"formula_reduced": "Ge3(BiO3)4",
"formula_anonymous": "A3B4C12",
"energy_above_hull": 2.23409142368421,
"spacegroup": 220
},
{
"id": "jvasp-63819",
"created_at": "2022-09-04T14:35:57.023585Z",
"updated_at": "2022-09-04T14:35:57.023613Z",
"structure_string": "Li2 B12 H20 O4\n1.0\n4.463736 5.388645 0.022094\n-4.463736 5.388645 0.022094\n0.000000 3.479410 6.338312\nLi B H O\n2 12 20 4\ndirect\n0.361685 0.361685 0.516568 Li\n0.638315 0.638315 0.483431 Li\n0.798292 0.997148 0.221203 B\n0.949271 0.949271 0.810602 B\n0.823865 0.823865 0.084162 B\n0.176134 0.176134 0.915836 B\n0.090988 0.768694 0.968311 B\n0.050729 0.050729 0.189396 B\n0.909012 0.231305 0.031688 B\n0.768694 0.090988 0.968311 B\n0.997148 0.798292 0.221203 B\n0.201707 0.002851 0.778795 B\n0.002851 0.201707 0.778795 B\n0.231305 0.909012 0.031688 B\n0.603681 0.155403 0.946320 H\n0.087089 0.087089 0.322093 H\n0.912910 0.912910 0.677905 H\n0.698233 0.698233 0.145434 H\n0.301767 0.301767 0.854565 H\n0.155403 0.603681 0.946320 H\n0.396318 0.844596 0.053678 H\n0.844596 0.396318 0.053678 H\n0.992568 0.654111 0.379175 H\n0.721860 0.546523 0.830881 H\n0.007432 0.345889 0.620823 H\n0.654111 0.992568 0.379175 H\n0.453477 0.278140 0.169117 H\n0.546523 0.721860 0.830881 H\n0.278140 0.453477 0.169117 H\n0.757584 0.300958 0.376982 H\n0.699042 0.242416 0.623016 H\n0.242416 0.699042 0.623016 H\n0.300958 0.757584 0.376982 H\n0.345889 0.007432 0.620823 H\n0.376025 0.376025 0.242212 O\n0.337911 0.662089 0.499999 O\n0.662089 0.337911 0.499999 O\n0.623975 0.623975 0.757786 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-O",
"density": 1.243206543317216,
"density_atomic": 0.12490519505935359,
"volume": 304.23074061845716,
"volume_molar": 4.821369325061576,
"formula_full": "Li2 B12 H20 O4",
"formula_reduced": "LiB6(H5O)2",
"formula_anonymous": "AB2C6D10",
"energy_above_hull": 3.8263180263157897,
"spacegroup": 12
},
{
"id": "jvasp-96995",
"created_at": "2022-09-04T14:36:02.293945Z",
"updated_at": "2022-09-04T14:36:02.293969Z",
"structure_string": "Na4 Bi10 Au2 O22\n1.0\n3.924996 -0.000000 -0.000000\n0.000000 12.380168 -0.000000\n0.000000 0.000000 12.380168\nNa Bi Au O\n4 10 2 22\ndirect\n0.000000 0.205632 0.294368 Na\n0.000000 0.705632 0.205632 Na\n0.000000 0.294368 0.794368 Na\n0.000000 0.794368 0.705632 Na\n0.500000 0.952173 0.229213 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.547827 0.729213 Bi\n0.500000 0.047827 0.770787 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.270787 0.547827 Bi\n0.500000 0.770787 0.952173 Bi\n0.500000 0.229213 0.047827 Bi\n0.500000 0.729213 0.452173 Bi\n0.500000 0.452173 0.270787 Bi\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.889230 0.120694 O\n0.500000 0.500000 0.000000 O\n0.000000 0.389230 0.379306 O\n0.000000 0.673015 0.003632 O\n0.000000 0.120694 0.110770 O\n0.500000 0.212251 0.712251 O\n0.500000 0.000000 0.500000 O\n0.000000 0.379306 0.610770 O\n0.000000 0.326985 0.996369 O\n0.000000 0.826985 0.503632 O\n0.000000 0.496368 0.826985 O\n0.000000 0.879306 0.889230 O\n0.000000 0.996369 0.673015 O\n0.500000 0.287749 0.212251 O\n0.500000 0.787749 0.287749 O\n0.000000 0.503632 0.173015 O\n0.000000 0.110770 0.879306 O\n0.000000 0.003632 0.326985 O\n0.000000 0.620694 0.389230 O\n0.000000 0.173015 0.496368 O\n0.500000 0.712251 0.787749 O\n0.000000 0.610770 0.620694 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Bi",
"Au",
"O"
],
"chemical_system": "Au-Bi-Na-O",
"density": 8.081293052032686,
"density_atomic": 0.06316715278976408,
"volume": 601.5784837805403,
"volume_molar": 9.533658703983658,
"formula_full": "Na4 Bi10 Au2 O22",
"formula_reduced": "Na2Bi5AuO11",
"formula_anonymous": "AB2C5D11",
"energy_above_hull": 1.930789766842105,
"spacegroup": 127
},
{
"id": "jvasp-101966",
"created_at": "2022-09-04T14:37:00.103965Z",
"updated_at": "2022-09-04T14:37:00.103980Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.795651 0.153081 0.216247\n1.251092 4.397336 0.208573\n0.412355 0.080386 17.439716\nCd H C O\n1 20 12 4\ndirect\n0.772725 0.948129 0.851185 Cd\n0.330312 0.186147 0.509887 H\n0.087126 0.658970 0.589688 H\n0.436286 0.758831 0.052427 H\n0.766322 0.764529 0.164726 H\n0.216695 0.710420 0.192479 H\n0.543837 0.731957 0.305740 H\n-0.004059 0.674905 0.333073 H\n0.317788 0.699856 0.447404 H\n0.769824 0.643510 0.474813 H\n-0.011536 0.817019 0.025741 H\n0.537218 0.607212 0.617728 H\n0.008774 0.289388 0.084793 H\n0.459103 0.237474 0.112707 H\n0.776882 0.253358 0.227710 H\n0.229076 0.196893 0.255038 H\n0.551403 0.221825 0.369381 H\n0.003375 0.164988 0.396763 H\n0.110000 0.137468 0.649871 H\n0.557626 0.079398 0.676662 H\n0.780454 0.132274 0.537745 H\n0.412727 0.489084 0.960492 C\n0.248535 0.634364 0.036572 C\n0.192939 0.413934 0.102086 C\n0.030777 0.585439 0.176054 C\n0.965362 0.376654 0.243647 C\n0.807049 0.551735 0.317260 C\n0.353300 0.482599 0.600347 C\n0.581506 0.520154 0.458826 C\n0.515963 0.311251 0.526381 C\n0.297547 0.261993 0.665805 C\n0.132920 0.407080 0.741883 C\n0.740124 0.345116 0.385220 C\n0.367819 0.663216 0.899046 O\n0.177734 0.232813 0.803306 O\n0.949798 0.691623 0.741629 O\n0.595630 0.204484 0.960761 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 1.969011810484272,
"density_atomic": 0.12877577373793572,
"volume": 287.3211235779224,
"volume_molar": 4.676454728398928,
"formula_full": "Cd1 H20 C12 O4",
"formula_reduced": "CdH20(C3O)4",
"formula_anonymous": "AB4C12D20",
"energy_above_hull": 4.595542533783784,
"spacegroup": 2
},
{
"id": "jvasp-97669",
"created_at": "2022-09-04T14:36:07.643766Z",
"updated_at": "2022-09-04T14:36:07.643782Z",
"structure_string": "Fe3 P2 H16 O16\n1.0\n-4.938370 6.392389 3.545134\n4.915106 -6.392389 1.239739\n4.938370 6.392389 -3.545134\nFe P H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.402552 -0.000000 0.402552 Fe\n0.597448 -0.000000 0.597448 Fe\n0.939260 0.246798 0.307539 P\n0.060741 0.753202 0.692462 P\n0.461172 0.211566 0.190488 H\n0.978922 0.788434 0.249607 H\n0.021078 0.211567 0.750394 H\n0.654515 0.227364 0.175570 H\n0.948205 0.772635 0.427151 H\n0.345485 0.772636 0.824430 H\n0.051795 0.227365 0.572850 H\n0.538828 0.788435 0.809512 H\n0.407164 0.622127 0.040820 H\n0.581307 0.622127 0.214963 H\n0.592836 0.377874 0.959180 H\n0.616702 0.561506 0.672795 H\n0.111290 0.438495 0.055197 H\n0.383298 0.438495 0.327205 H\n0.888711 0.561506 0.944804 H\n0.418693 0.377874 0.785038 H\n0.545214 0.919255 0.823131 O\n0.903876 0.080746 0.625960 O\n0.180341 0.405720 0.981437 O\n0.575718 0.594281 0.774621 O\n0.819659 0.594280 0.018563 O\n0.424282 0.405719 0.225379 O\n0.223145 0.462707 0.441467 O\n0.305047 0.920532 0.615485 O\n0.776855 0.537294 0.558534 O\n0.021240 0.462707 0.239561 O\n0.694953 0.079469 0.384515 O\n0.213931 0.061877 0.847947 O\n0.786070 0.938124 0.152054 O\n0.096124 0.919255 0.374041 O\n0.978761 0.537294 0.760439 O\n0.454786 0.080746 0.176870 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.766800416840553,
"density_atomic": 0.12290596538391017,
"volume": 301.0431583562805,
"volume_molar": 4.8997953363688955,
"formula_full": "Fe3 P2 H16 O16",
"formula_reduced": "Fe3P2(HO)16",
"formula_anonymous": "A2B3C16D16",
"energy_above_hull": 3.3242460405405403,
"spacegroup": 12
},
{
"id": "jvasp-103937",
"created_at": "2022-09-04T14:36:50.612858Z",
"updated_at": "2022-09-04T14:36:50.612877Z",
"structure_string": "Zn1 H20 C12 O4\n1.0\n4.242405 0.114887 0.308543\n2.102713 4.578030 0.275099\n-0.402718 0.731882 15.861889\nZn H C O\n1 20 12 4\ndirect\n0.243696 0.915765 0.858967 Zn\n0.230470 0.361237 0.511937 H\n0.366660 0.517313 0.648532 H\n0.632880 0.547295 0.074926 H\n0.116952 0.426593 0.185895 H\n0.550132 0.315636 0.218592 H\n0.106263 0.182206 0.351063 H\n0.566379 0.032795 0.354577 H\n0.213255 0.866577 0.506003 H\n0.668096 0.710666 0.486164 H\n0.245067 0.598330 0.026889 H\n0.813442 0.362871 0.618954 H\n0.369171 0.073872 0.066260 H\n0.793008 -0.008493 0.100519 H\n0.166477 0.925008 0.215727 H\n0.625193 0.772641 0.224391 H\n0.131699 0.680299 0.369093 H\n0.588584 0.514498 0.353197 H\n0.365994 0.022346 0.651153 H\n0.812496 0.860323 0.616153 H\n0.678813 0.204715 0.484858 H\n0.720757 0.351021 0.958946 C\n0.514178 0.431736 0.041230 C\n0.521177 0.166365 0.096924 C\n0.382541 0.239760 0.186927 C\n0.379125 -0.030649 0.238009 C\n0.350413 0.990127 0.333818 C\n0.568186 0.342629 0.612418 C\n0.430367 0.682469 0.475869 C\n0.473223 0.385265 0.518895 C\n0.614732 0.037682 0.652027 C\n0.732636 -0.003404 0.742388 C\n0.370610 0.705165 0.380767 C\n0.654122 0.536746 0.895422 O\n0.511593 0.116247 0.801010 O\n0.063106 -0.144874 0.755105 O\n0.976379 0.089310 0.958977 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.602070701199323,
"density_atomic": 0.12154567958766858,
"volume": 304.4123010008974,
"volume_molar": 4.954631691088901,
"formula_full": "Zn1 H20 C12 O4",
"formula_reduced": "ZnH20(C3O)4",
"formula_anonymous": "AB4C12D20",
"energy_above_hull": 4.606704443243244,
"spacegroup": 1
},
{
"id": "jvasp-29231",
"created_at": "2022-09-04T14:35:53.369767Z",
"updated_at": "2022-09-04T14:35:53.369779Z",
"structure_string": "Mg3 P2 H16 O16\n1.0\n4.609940 -0.002900 -0.730138\n-1.682606 7.781641 -2.239064\n-0.023015 0.093756 8.269776\nMg P H O\n3 2 16 16\ndirect\n0.000000 0.387080 0.612921 Mg\n-0.000000 0.612920 0.387080 Mg\n0.000000 0.000000 0.000000 Mg\n0.385028 0.314240 0.314240 P\n0.614972 0.685761 0.685761 P\n0.489700 0.827853 0.429947 H\n0.489700 0.429947 0.827854 H\n0.636247 0.207887 0.043465 H\n0.363753 0.956536 0.792114 H\n0.363753 0.792113 0.956536 H\n0.718139 0.178465 0.749141 H\n0.959712 0.318315 0.061259 H\n0.040288 0.938741 0.681685 H\n0.040288 0.681685 0.938742 H\n0.959712 0.061259 0.318315 H\n0.510300 0.570053 0.172147 H\n0.281862 0.250860 0.821536 H\n0.281861 0.821535 0.250860 H\n0.510301 0.172147 0.570054 H\n0.718138 0.749141 0.178465 H\n0.636248 0.043465 0.207887 H\n0.190710 0.015094 0.785547 O\n0.190708 0.785546 0.015094 O\n0.621138 0.842814 0.842814 O\n0.378862 0.157187 0.157187 O\n0.285923 0.602255 0.602255 O\n0.226919 0.441560 0.244283 O\n0.773082 0.558440 0.755718 O\n0.226919 0.244283 0.441561 O\n0.773081 0.755718 0.558440 O\n0.809292 0.214454 0.984907 O\n0.715856 0.174555 0.628215 O\n0.284145 0.371786 0.825446 O\n0.715855 0.628214 0.174555 O\n0.809291 0.984906 0.214454 O\n0.714077 0.397746 0.397746 O\n0.284144 0.825445 0.371786 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 2.271063841663339,
"density_atomic": 0.12433944953719286,
"volume": 297.5724931847348,
"volume_molar": 4.843306595304361,
"formula_full": "Mg3 P2 H16 O16",
"formula_reduced": "Mg3P2(HO)16",
"formula_anonymous": "A2B3C16D16",
"energy_above_hull": 2.864389301351351,
"spacegroup": 12
},
{
"id": "jvasp-112225",
"created_at": "2022-09-04T14:38:47.054411Z",
"updated_at": "2022-09-04T14:38:47.054436Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.934230 0.107820 0.108805\n0.864238 4.247128 0.327416\n0.182309 -0.054297 17.237840\nCd H C O\n1 20 12 4\ndirect\n0.142620 0.869914 0.859101 Cd\n0.000092 0.724713 0.533426 H\n0.025394 0.204228 0.607217 H\n0.492815 0.199148 0.015477 H\n0.631390 0.208198 0.189979 H\n0.209744 0.236287 0.155932 H\n0.393630 0.213372 0.326971 H\n0.964762 0.257341 0.295272 H\n0.183447 0.210605 0.466577 H\n0.750874 0.253904 0.437211 H\n0.894564 0.172901 0.059229 H\n0.590347 0.217923 0.583755 H\n0.654851 0.720211 0.110563 H\n0.247720 0.721756 0.071437 H\n0.430643 0.725475 0.251183 H\n0.006124 0.759729 0.217405 H\n0.212470 0.725371 0.392673 H\n0.781739 0.767713 0.361982 H\n0.790758 0.740352 0.670823 H\n0.371148 0.671980 0.664398 H\n0.564784 0.747904 0.508438 H\n0.792388 0.501298 0.961777 C\n0.666623 0.342181 0.034596 C\n0.485216 0.564635 0.095834 C\n0.394082 0.379658 0.169797 C\n0.243444 0.585935 0.236596 C\n0.157145 0.392236 0.309473 C\n0.772599 0.367277 0.594808 C\n0.943657 0.389085 0.451022 C\n0.814304 0.579347 0.521772 C\n0.648256 0.551201 0.666778 C\n0.710485 0.357073 0.743989 C\n0.020390 0.589973 0.378598 C\n0.063049 0.359518 0.925378 O\n0.530529 0.448100 0.803939 O\n0.959311 0.106429 0.745834 O\n0.637768 0.786469 0.938882 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 1.9752693283979776,
"density_atomic": 0.12918502304092402,
"volume": 286.4109099417733,
"volume_molar": 4.6616400401866,
"formula_full": "Cd1 H20 C12 O4",
"formula_reduced": "CdH20(C3O)4",
"formula_anonymous": "AB4C12D20",
"energy_above_hull": 4.595727398648649,
"spacegroup": 1
},
{
"id": "jvasp-29340",
"created_at": "2022-09-04T14:37:05.490295Z",
"updated_at": "2022-09-04T14:37:05.490312Z",
"structure_string": "Zn3 As2 H16 O16\n1.0\n4.589908 -0.980596 -1.472747\n-2.960169 9.073259 -0.933250\n-1.292261 1.353176 9.405137\nZn As H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.622666 0.377334 Zn\n0.000000 0.377334 0.622666 Zn\n0.749517 0.688696 0.688696 As\n0.250484 0.311304 0.311304 As\n0.399614 0.794960 -0.006640 H\n0.600386 0.006639 0.205039 H\n0.988339 0.490455 0.183208 H\n0.011662 0.816792 0.509545 H\n0.011662 0.509545 0.816792 H\n0.988339 0.183208 0.490455 H\n0.466074 0.891048 0.505277 H\n0.399614 -0.006639 0.794961 H\n0.466074 0.505277 0.891048 H\n0.533926 0.108953 0.494723 H\n0.678037 0.720769 0.079524 H\n0.321963 0.920475 0.279230 H\n0.533926 0.494723 0.108952 H\n0.600386 0.205039 0.006639 H\n0.678037 0.079525 0.720770 H\n0.321964 0.279231 0.920476 H\n0.228445 0.855787 0.424288 O\n0.020824 0.839477 0.839477 O\n0.979177 0.160523 0.160523 O\n0.309811 0.610450 0.610450 O\n0.690189 0.389550 0.389550 O\n0.784953 0.516692 0.743074 O\n0.215047 0.256926 0.483308 O\n0.215047 0.483308 0.256926 O\n0.784953 0.743074 0.516692 O\n0.360245 0.958994 0.185051 O\n0.639756 0.814949 0.041005 O\n0.639756 0.041006 0.814950 O\n0.360246 0.185051 0.958995 O\n0.228445 0.424289 0.855787 O\n0.771555 0.575712 0.144213 O\n0.771556 0.144213 0.575712 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-H-O-Zn",
"density": 2.8703909089013853,
"density_atomic": 0.10346020983811295,
"volume": 357.62541036689294,
"volume_molar": 5.820731244816737,
"formula_full": "Zn3 As2 H16 O16",
"formula_reduced": "Zn3As2(HO)16",
"formula_anonymous": "A2B3C16D16",
"energy_above_hull": 2.7580462351351347,
"spacegroup": 12
},
{
"id": "jvasp-33742",
"created_at": "2022-09-04T14:38:04.228616Z",
"updated_at": "2022-09-04T14:38:04.228628Z",
"structure_string": "Si1 H18 C2 N8 O2 F6\n1.0\n6.443847 -0.124837 -0.038382\n-0.038487 6.571076 -0.154353\n0.909571 2.389262 7.374557\nSi H C N O F\n1 18 2 8 2 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.773045 0.619757 0.943263 H\n0.887602 0.230931 0.300293 H\n0.737992 0.390963 0.918115 H\n0.839182 0.832109 0.385383 H\n0.775616 0.686562 0.614555 H\n0.707273 0.137148 0.679421 H\n0.540560 0.383990 0.254158 H\n0.451116 0.078812 0.791663 H\n0.885099 0.475722 0.322880 H\n0.459440 0.616010 0.745843 H\n0.292726 0.862852 0.320580 H\n0.224384 0.313438 0.385446 H\n0.160817 0.167890 0.614618 H\n0.262008 0.609037 0.081886 H\n0.112398 0.769069 0.699708 H\n0.226955 0.380242 0.056738 H\n0.114901 0.524278 0.677121 H\n0.548884 0.921187 0.208338 H\n0.474991 0.237705 0.522920 C\n0.525009 0.762294 0.477081 C\n0.823026 0.322815 0.376379 N\n0.730077 0.756520 0.490177 N\n0.606212 0.322053 0.371482 N\n0.550002 0.153041 0.678837 N\n0.393787 0.677947 0.628520 N\n0.269923 0.243480 0.509824 N\n0.176974 0.677185 0.623622 N\n0.449998 0.846958 0.321164 N\n0.277560 0.456656 0.137617 O\n0.722439 0.543344 0.862384 O\n0.874582 0.753007 0.087102 F\n0.046355 0.000372 0.212763 F\n0.125418 0.246992 0.912899 F\n0.234895 0.885871 0.970803 F\n0.765105 0.114128 0.029198 F\n0.953645 -0.000373 0.787237 F\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.7314233103518675,
"density_atomic": 0.1175153887112905,
"volume": 314.85238151150463,
"volume_molar": 5.12455502725271,
"formula_full": "Si1 H18 C2 N8 O2 F6",
"formula_reduced": "SiH18C2N8(OF3)2",
"formula_anonymous": "AB2C2D6E8F18",
"energy_above_hull": 3.70865576472973,
"spacegroup": 2
},
{
"id": "jvasp-97595",
"created_at": "2022-09-04T14:36:10.660422Z",
"updated_at": "2022-09-04T14:36:10.660439Z",
"structure_string": "Mg3 V6 Fe4 O24\n1.0\n6.325012 -0.114201 -1.706893\n-2.380235 7.226612 -2.172153\n0.021176 -0.127235 9.662978\nMg V Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.276525 0.291575 0.796954 Mg\n0.723475 0.708425 0.203047 Mg\n0.784319 0.343741 0.734671 V\n0.600789 0.254104 0.130181 V\n0.118287 0.105486 0.337838 V\n0.399211 0.745897 0.869820 V\n0.881713 0.894514 0.662163 V\n0.215681 0.656260 0.265330 V\n0.955881 0.803550 0.987789 Fe\n0.376704 0.962416 0.601435 Fe\n0.623296 0.037584 0.398566 Fe\n0.044118 0.196450 0.012212 Fe\n0.874319 0.983817 0.355719 O\n0.766112 0.188326 0.027746 O\n0.233888 0.811674 0.972255 O\n0.009496 0.718753 0.154100 O\n0.990504 0.281247 0.845901 O\n0.838505 0.669909 0.577831 O\n0.435734 0.875817 0.758631 O\n0.161495 0.330092 0.422170 O\n0.254184 0.516662 0.742214 O\n0.745816 0.483339 0.257787 O\n0.793176 0.290681 0.543917 O\n0.206823 0.709319 0.456084 O\n0.651705 0.959209 0.569821 O\n0.348294 0.040792 0.430180 O\n0.657887 0.763103 0.004568 O\n0.342113 0.236897 0.995433 O\n0.477322 0.776918 0.266406 O\n0.522677 0.223083 0.733595 O\n0.125681 0.016183 0.644282 O\n0.081087 0.056186 0.139475 O\n0.918913 0.943815 0.860526 O\n0.564266 0.124183 0.241370 O\n0.172010 0.428365 0.172154 O\n0.827990 0.571635 0.827847 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Mg",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-V",
"density": 3.7459307776559436,
"density_atomic": 0.084657700695676,
"volume": 437.05415686880116,
"volume_molar": 7.11351797947849,
"formula_full": "Mg3 V6 Fe4 O24",
"formula_reduced": "Mg3V6(FeO6)4",
"formula_anonymous": "A3B4C6D24",
"energy_above_hull": 3.2699091445945947,
"spacegroup": 2
},
{
"id": "jvasp-112191",
"created_at": "2022-09-04T14:38:44.105376Z",
"updated_at": "2022-09-04T14:38:44.105401Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n3.996250 -0.251134 -0.348763\n-0.481280 4.711320 -0.310853\n0.513128 1.090021 16.233324\nH Pb C O\n20 1 12 4\ndirect\n0.648471 0.486773 0.377566 H\n0.989567 0.389032 0.479233 H\n0.146031 0.280780 0.901520 H\n0.544941 0.269641 0.950954 H\n0.384374 0.496362 0.778858 H\n0.799878 0.495543 0.819067 H\n0.603351 0.690241 0.646040 H\n0.019241 0.689542 0.686391 H\n0.816522 0.865229 0.510957 H\n0.229559 0.852586 0.551448 H\n0.023702 0.013960 0.372807 H\n0.422621 -0.032937 0.414921 H\n0.292362 0.822703 0.896231 H\n0.700532 0.800755 0.938709 H\n0.511846 0.026424 0.759471 H\n0.929423 0.026547 0.799307 H\n0.743242 0.219014 0.620674 H\n0.160248 0.215094 0.660357 H\n0.251888 0.506775 0.327745 H\n0.403378 0.367247 0.518045 H\n0.857298 0.854120 0.151052 Pb\n0.203922 0.429473 0.024713 C\n0.347181 0.404702 0.941476 C\n0.487489 0.683779 0.900454 C\n0.596971 0.627131 0.814287 C\n0.714454 0.894734 0.765260 C\n0.818738 0.823443 0.679830 C\n0.256299 0.128895 0.404299 C\n0.038563 -0.004821 0.543170 C\n0.174499 0.241389 0.487656 C\n0.423908 0.356679 0.347044 C\n0.531445 0.229956 0.269106 C\n0.941104 0.082865 0.627781 C\n-0.021738 0.229202 0.045436 O\n0.765711 0.367403 0.229063 O\n0.388094 -0.022860 0.246572 O\n0.310514 0.651829 0.070180 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 2.3624837049451095,
"density_atomic": 0.12087832882208244,
"volume": 306.09291475612065,
"volume_molar": 4.981985454864972,
"formula_full": "H20 Pb1 C12 O4",
"formula_reduced": "H20Pb(C3O)4",
"formula_anonymous": "AB4C12D20",
"energy_above_hull": 4.670674454594595,
"spacegroup": 1
}
]
}