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=4506",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4504",
"results": [
{
"id": "jvasp-97638",
"created_at": "2022-09-04T14:36:07.788844Z",
"updated_at": "2022-09-04T14:36:07.788870Z",
"structure_string": "Ba6 Er2 Mn4 O18\n1.0\n5.817091 -0.000000 0.000000\n-2.908545 5.037659 0.000000\n0.000000 0.000000 14.240759\nBa Er Mn O\n6 2 4 18\ndirect\n0.333296 0.666593 0.091331 Ba\n0.333356 0.666714 0.397160 Ba\n0.666703 0.333407 0.591331 Ba\n0.000012 0.000023 0.744256 Ba\n-0.000012 -0.000023 0.244256 Ba\n0.666643 0.333286 0.897160 Ba\n0.999965 0.999932 0.994259 Er\n0.000034 0.000068 0.494259 Er\n0.333368 0.666735 0.652523 Mn\n0.666685 0.333372 0.335999 Mn\n0.333314 0.666628 0.835999 Mn\n0.666632 0.333265 0.152523 Mn\n0.643443 0.821792 0.583344 O\n0.178353 0.356705 0.583319 O\n0.356557 0.178209 0.083344 O\n0.178347 0.821792 0.583344 O\n0.477931 0.955863 0.744277 O\n0.643357 0.821628 0.905196 O\n0.821653 0.178209 0.083344 O\n0.821646 0.643295 0.083319 O\n0.821730 0.178372 0.405196 O\n0.477925 0.522085 0.744256 O\n0.178270 0.821628 0.905196 O\n0.356642 0.178372 0.405196 O\n0.955840 0.477915 0.244256 O\n0.522068 0.044137 0.244277 O\n0.178271 0.356542 0.905186 O\n0.821728 0.643458 0.405186 O\n0.044159 0.522085 0.744256 O\n0.522074 0.477915 0.244256 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Er",
"Mn",
"O"
],
"chemical_system": "Ba-Er-Mn-O",
"density": 6.630007794478998,
"density_atomic": 0.07188751867782577,
"volume": 417.3186187500685,
"volume_molar": 8.377171546272292,
"formula_full": "Ba6 Er2 Mn4 O18",
"formula_reduced": "Ba3ErMn2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.365669592850575,
"spacegroup": 194
},
{
"id": "jvasp-96877",
"created_at": "2022-09-04T14:36:04.332974Z",
"updated_at": "2022-09-04T14:36:04.333004Z",
"structure_string": "K6 Li3 Al3 F18\n1.0\n4.301489 2.483466 10.095940\n-4.301489 2.483466 10.095940\n-0.000000 -4.966933 10.095940\nK Li Al F\n6 3 3 18\ndirect\n0.908239 0.908239 0.908238 K\n0.091761 0.091761 0.091761 K\n0.574906 0.574906 0.574905 K\n0.758429 0.758429 0.758427 K\n0.241572 0.241572 0.241571 K\n0.425095 0.425095 0.425094 K\n0.500000 0.500000 0.499999 Li\n0.166667 0.166667 0.166667 Li\n0.833334 0.833334 0.833332 Li\n0.333333 0.333333 0.333333 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.666667 0.666666 Al\n0.084751 0.584798 0.584797 F\n0.751417 0.251463 0.251463 F\n0.415203 0.915250 0.415202 F\n0.415203 0.415203 0.915249 F\n0.915250 0.415203 0.415202 F\n0.584798 0.084751 0.584797 F\n0.584798 0.584798 0.084750 F\n0.748537 0.248584 0.748536 F\n0.081870 0.581917 0.081869 F\n0.248584 0.748537 0.748536 F\n0.918131 0.418084 0.918129 F\n0.918131 0.918131 0.418082 F\n0.418084 0.918131 0.918129 F\n0.251463 0.251463 0.751416 F\n0.081870 0.081870 0.581916 F\n0.581917 0.081870 0.081869 F\n0.748537 0.748537 0.248583 F\n0.251463 0.751417 0.251463 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-K-Li",
"density": 1.740660875891065,
"density_atomic": 0.04636029062926864,
"volume": 647.1055205391681,
"volume_molar": 12.98986843753314,
"formula_full": "K6 Li3 Al3 F18",
"formula_reduced": "K2LiAlF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.2406210000000003,
"spacegroup": 191
},
{
"id": "jvasp-99358",
"created_at": "2022-09-04T14:36:07.513679Z",
"updated_at": "2022-09-04T14:36:07.513705Z",
"structure_string": "Mg2 Ti4 P4 O20\n1.0\n7.406678 -0.059884 0.000000\n-3.749494 6.435233 0.000000\n0.000000 0.000000 7.421734\nMg Ti P O\n2 4 4 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500000 0.500000 Mg\n0.024666 0.292066 0.722330 Ti\n0.975335 0.707935 0.277669 Ti\n0.524667 0.792066 0.777669 Ti\n0.475334 0.207934 0.222331 Ti\n0.750266 0.994368 0.376472 P\n0.250266 0.494368 0.123527 P\n0.249735 0.005632 0.623527 P\n0.749735 0.505633 0.876472 P\n0.097749 0.313961 0.998006 O\n0.369548 0.927265 0.736681 O\n0.902252 0.686039 0.001994 O\n0.228678 -0.003154 0.161322 O\n0.869548 0.427266 0.763318 O\n0.919241 0.176899 0.489710 O\n0.728678 0.496846 0.338677 O\n0.580760 0.323102 0.989709 O\n0.771323 0.003155 0.838677 O\n0.630453 0.072735 0.263318 O\n0.597749 0.813961 0.501993 O\n0.852943 0.911619 0.246412 O\n0.402252 0.186039 0.498006 O\n0.352942 0.411619 0.253588 O\n0.080760 0.823101 0.510290 O\n0.147058 0.088381 0.753588 O\n0.647059 0.588381 0.746411 O\n0.130453 0.572734 0.236682 O\n0.271323 0.503154 0.661322 O\n0.419241 0.676899 0.010290 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"P",
"O"
],
"chemical_system": "Mg-O-P-Ti",
"density": 3.2258045841662546,
"density_atomic": 0.08520770005961985,
"volume": 352.0808562959567,
"volume_molar": 7.067601585051945,
"formula_full": "Mg2 Ti4 P4 O20",
"formula_reduced": "MgTi2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 2.8635067811111115,
"spacegroup": 14
},
{
"id": "jvasp-91429",
"created_at": "2022-09-04T14:36:04.712814Z",
"updated_at": "2022-09-04T14:36:04.712840Z",
"structure_string": "Na4 Sn2 C8 O16\n1.0\n5.467370 -0.000002 1.198625\n2.670525 5.208524 0.887364\n-0.009127 -0.148499 13.109832\nNa Sn C O\n4 2 8 16\ndirect\n0.826959 0.326886 0.051416 Na\n0.173040 0.673113 0.948585 Na\n0.205258 0.173114 0.448583 Na\n0.794741 0.826886 0.551417 Na\n0.853497 0.750004 0.250001 Sn\n0.146502 0.249995 0.749999 Sn\n0.600155 0.081868 0.888974 C\n0.399844 0.918132 0.111026 C\n0.686843 0.318922 0.364719 C\n0.571005 0.418127 0.611028 C\n0.629517 0.818914 0.864717 C\n0.370482 0.181085 0.135283 C\n0.313156 0.681078 0.635281 C\n0.428994 0.581872 0.388973 C\n0.601959 0.716252 0.140725 O\n0.333022 0.880475 0.598049 O\n0.902782 0.326003 0.312214 O\n0.097217 0.673996 0.687786 O\n0.458923 0.783754 0.359268 O\n0.232590 0.919404 0.060560 O\n0.767409 0.080595 0.939440 O\n0.541000 0.174002 0.187789 O\n0.811550 0.619517 0.901948 O\n0.398040 0.283747 0.859275 O\n0.459000 0.825997 0.812211 O\n0.212547 0.580600 0.439439 O\n0.188449 0.380483 0.098053 O\n0.666978 0.119524 0.401951 O\n0.541076 0.216246 0.640732 O\n0.787452 0.419399 0.560562 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Na",
"Sn",
"C",
"O"
],
"chemical_system": "C-Na-O-Sn",
"density": 3.028619425553646,
"density_atomic": 0.08029335949424114,
"volume": 373.62990151323385,
"volume_molar": 7.500172863525437,
"formula_full": "Na4 Sn2 C8 O16",
"formula_reduced": "Na2Sn(CO2)4",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 3.415696513333334,
"spacegroup": 15
},
{
"id": "jvasp-91507",
"created_at": "2022-09-04T14:35:53.315500Z",
"updated_at": "2022-09-04T14:35:53.315532Z",
"structure_string": "Na12 Mn6 O12\n1.0\n5.768753 0.003632 2.103754\n3.048063 8.100801 0.371704\n0.029413 0.028556 8.663149\nNa Mn O\n12 6 12\ndirect\n0.249999 0.938699 0.061300 Na\n0.749999 0.061301 0.938699 Na\n0.735912 0.400390 0.997360 Na\n0.764086 0.002640 0.599610 Na\n0.229633 0.323560 0.466913 Na\n0.770366 0.676441 0.533087 Na\n0.264086 0.599610 0.002640 Na\n0.729632 0.466913 0.323559 Na\n0.270366 0.533087 0.676440 Na\n0.749999 0.800477 0.199522 Na\n0.235912 0.997360 0.400390 Na\n0.249999 0.199523 0.800477 Na\n0.755937 0.129826 0.292526 Mn\n0.244061 0.870174 0.707474 Mn\n0.249999 0.678462 0.321538 Mn\n0.255938 0.292526 0.129826 Mn\n0.744061 0.707474 0.870174 Mn\n0.749999 0.321538 0.678462 Mn\n0.467848 0.328302 0.897390 O\n0.515711 0.890948 0.781189 O\n0.598012 0.279636 0.515742 O\n0.984287 0.218810 0.109051 O\n0.901986 0.484258 0.720364 O\n0.015711 0.781190 0.890948 O\n0.032150 0.102611 0.671698 O\n0.098013 0.515742 0.279636 O\n0.484288 0.109052 0.218810 O\n0.401986 0.720364 0.484258 O\n0.532150 0.671698 0.102610 O\n0.967848 0.897389 0.328302 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.2749395739900153,
"density_atomic": 0.07419005307564304,
"volume": 404.36687610146953,
"volume_molar": 8.117180821881766,
"formula_full": "Na12 Mn6 O12",
"formula_reduced": "Na2MnO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.3373564482758615,
"spacegroup": 15
},
{
"id": "jvasp-21521",
"created_at": "2022-09-04T14:35:53.285271Z",
"updated_at": "2022-09-04T14:35:53.285298Z",
"structure_string": "Na12 Sn4 S14\n1.0\n7.030024 -0.019923 -1.239172\n-1.190804 6.928465 -1.239172\n-0.002974 -0.003519 15.201025\nNa Sn S\n12 4 14\ndirect\n0.256840 0.040844 0.423931 Na\n0.459156 0.243160 0.076069 Na\n0.743160 0.959156 0.576070 Na\n0.540845 0.756840 0.923931 Na\n0.545641 0.506242 0.637201 Na\n-0.006242 0.954359 0.862800 Na\n0.931123 0.568877 0.250000 Na\n0.068877 0.431123 0.750000 Na\n0.000000 0.500000 0.000000 Na\n0.000001 0.500000 0.500000 Na\n0.454360 0.493757 0.362800 Na\n0.006243 0.045640 0.137200 Na\n0.748318 0.070299 0.364812 Sn\n0.429701 0.751681 0.135188 Sn\n0.251682 0.929701 0.635189 Sn\n0.570299 0.248319 0.864812 Sn\n0.359684 0.733791 0.513834 S\n0.233792 0.859683 0.013834 S\n0.640317 0.266208 0.486167 S\n0.015411 0.244716 0.320124 S\n0.255284 0.484589 0.179876 S\n0.984589 0.755284 0.679876 S\n0.744716 0.515411 0.820125 S\n0.451345 0.048655 0.250000 S\n0.548655 0.951345 0.750000 S\n0.732847 0.687452 0.102509 S\n0.267153 0.312548 0.897492 S\n0.812548 0.767152 0.397492 S\n0.187452 0.232847 0.602509 S\n0.766208 0.140317 0.986167 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Na",
"Sn",
"S"
],
"chemical_system": "Na-S-Sn",
"density": 2.692008081951859,
"density_atomic": 0.04054172290786163,
"volume": 739.9784184845919,
"volume_molar": 14.854180651587994,
"formula_full": "Na12 Sn4 S14",
"formula_reduced": "Na6Sn2S7",
"formula_anonymous": "A2B6C7",
"energy_above_hull": 0.7486138266666666,
"spacegroup": 15
},
{
"id": "jvasp-98363",
"created_at": "2022-09-04T14:35:56.427443Z",
"updated_at": "2022-09-04T14:35:56.427474Z",
"structure_string": "Rb12 Si4 O14\n1.0\n6.732922 0.000000 -0.127831\n0.000000 9.238938 0.000000\n-0.000197 0.000000 9.218361\nRb Si O\n12 4 14\ndirect\n0.607009 0.852700 0.091097 Rb\n0.612826 0.723005 0.723514 Rb\n0.112826 0.776995 0.223514 Rb\n0.387173 0.276995 0.276486 Rb\n0.246442 0.524689 0.952764 Rb\n0.253557 0.024689 0.547236 Rb\n0.753557 0.475311 0.047236 Rb\n0.746442 0.975311 0.452764 Rb\n0.107009 0.647300 0.591097 Rb\n0.392990 0.147300 0.908903 Rb\n0.892990 0.352700 0.408903 Rb\n0.887173 0.223005 0.776486 Rb\n0.957689 0.131738 0.124764 Si\n0.457689 0.368262 0.624764 Si\n0.042310 0.868262 0.875236 Si\n0.542310 0.631738 0.375236 Si\n0.053102 0.077634 0.280918 O\n0.446897 0.577634 0.219082 O\n0.284884 0.844706 0.868588 O\n0.215115 0.344706 0.631412 O\n0.715115 0.155295 0.131412 O\n0.784884 0.655295 0.368588 O\n0.570955 0.222341 0.565807 O\n0.929044 0.722341 0.934193 O\n0.429045 0.777659 0.434193 O\n0.946897 0.922366 0.719082 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.553102 0.422366 0.780918 O\n0.070955 0.277659 0.065807 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Rb",
"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.943939074411832,
"density_atomic": 0.052316909781480486,
"volume": 573.4283642765845,
"volume_molar": 11.510887751500489,
"formula_full": "Rb12 Si4 O14",
"formula_reduced": "Rb6Si2O7",
"formula_anonymous": "A2B6C7",
"energy_above_hull": 1.2966534466666664,
"spacegroup": 14
},
{
"id": "jvasp-91342",
"created_at": "2022-09-04T14:36:01.278543Z",
"updated_at": "2022-09-04T14:36:01.278569Z",
"structure_string": "Mo12 S6 Br12\n1.0\n6.658047 0.000000 0.000000\n-3.329023 8.732291 -0.000000\n0.000000 0.000000 12.046394\nMo S Br\n12 6 12\ndirect\n0.008617 0.847586 0.101367 Mo\n0.991384 0.152414 0.601367 Mo\n0.838971 0.847586 0.898632 Mo\n0.991384 0.152414 0.898632 Mo\n0.838971 0.847586 0.601367 Mo\n0.008617 0.847586 0.398633 Mo\n0.161030 0.152414 0.101367 Mo\n0.255660 0.000000 0.938753 Mo\n0.255660 0.000000 0.561246 Mo\n0.744340 0.000000 0.438754 Mo\n0.744340 0.000000 0.061246 Mo\n0.161030 0.152414 0.398633 Mo\n0.383460 0.000000 0.371211 S\n0.383460 0.000000 0.128788 S\n0.616541 0.000000 0.871211 S\n0.616541 0.000000 0.628788 S\n0.910710 0.000000 0.250000 S\n0.089290 0.000000 0.750000 S\n0.407276 0.302589 0.564739 Br\n0.614108 0.638304 0.750000 Br\n0.104686 0.697411 0.935260 Br\n0.975802 0.361696 0.750000 Br\n0.024199 0.638304 0.250000 Br\n0.407276 0.302589 0.935260 Br\n0.592725 0.697411 0.435260 Br\n0.895315 0.302589 0.064739 Br\n0.592725 0.697411 0.064739 Br\n0.104686 0.697411 0.564739 Br\n0.385893 0.361696 0.250000 Br\n0.895315 0.302589 0.435260 Br\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mo",
"S",
"Br"
],
"chemical_system": "Br-Mo-S",
"density": 5.4590869477215085,
"density_atomic": 0.04283404954699861,
"volume": 700.37739408886,
"volume_molar": 14.059237507750359,
"formula_full": "Mo12 S6 Br12",
"formula_reduced": "Mo2SBr2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.771948002,
"spacegroup": 63
},
{
"id": "jvasp-97932",
"created_at": "2022-09-04T14:36:01.145445Z",
"updated_at": "2022-09-04T14:36:01.145471Z",
"structure_string": "H8 S8 N12 O2\n1.0\n8.497819 3.106999 -2.489593\n-8.497819 3.106999 2.489593\n-0.186416 0.000000 7.022322\nH S N O\n8 8 12 2\ndirect\n0.794436 0.205565 0.084619 H\n0.205565 0.794436 0.915380 H\n0.001417 0.266018 0.255592 H\n0.733982 0.998584 0.255592 H\n0.998583 0.733983 0.744408 H\n0.266018 0.001417 0.744408 H\n0.886121 0.113880 0.060927 H\n0.113879 0.886121 0.939072 H\n0.319884 0.680117 0.460939 S\n0.670367 0.769416 0.708833 S\n0.230585 0.329633 0.708833 S\n0.680116 0.319884 0.539061 S\n0.769415 0.670367 0.291166 S\n0.353013 0.646988 0.868239 S\n0.646988 0.353013 0.131760 S\n0.329633 0.230585 0.291166 S\n0.145506 0.854495 0.838359 N\n0.854494 0.145506 0.161641 N\n0.285671 0.714329 0.656494 N\n0.714329 0.285671 0.343506 N\n0.588705 0.820043 0.491799 N\n0.179958 0.411296 0.491799 N\n0.820043 0.588705 0.508201 N\n0.616600 0.796496 0.891055 N\n0.203505 0.383400 0.891055 N\n0.383400 0.203505 0.108945 N\n0.796496 0.616600 0.108945 N\n0.411295 0.179958 0.508201 N\n0.684163 0.315837 0.974162 O\n0.315837 0.684164 0.025838 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 2.097096428216092,
"density_atomic": 0.08153662434361976,
"volume": 367.9328184298017,
"volume_molar": 7.385810742692628,
"formula_full": "H8 S8 N12 O2",
"formula_reduced": "H4S4N6O",
"formula_anonymous": "AB4C4D6",
"energy_above_hull": 4.248311533333333,
"spacegroup": 12
},
{
"id": "jvasp-91402",
"created_at": "2022-09-04T14:35:53.439344Z",
"updated_at": "2022-09-04T14:35:53.439367Z",
"structure_string": "Ba4 Mg6 F20\n1.0\n5.697595 0.000000 -1.832872\n-0.902879 7.260793 -2.806652\n0.004954 0.010640 9.787492\nBa Mg F\n4 6 20\ndirect\n0.717436 0.315029 0.434875 Ba\n0.282562 0.684971 0.565124 Ba\n0.614027 0.719592 0.228056 Ba\n0.385972 0.280408 0.771944 Ba\n0.253734 -0.000000 0.000000 Mg\n0.177197 0.016179 0.354395 Mg\n0.746265 -0.000000 0.000000 Mg\n0.073825 0.453853 0.147651 Mg\n0.926173 0.546147 0.852348 Mg\n0.822801 0.983821 0.645605 Mg\n0.866345 0.256602 0.732691 F\n0.780513 0.500000 0.000000 F\n0.219486 0.500000 0.000000 F\n0.517107 0.180965 0.034215 F\n0.482891 0.819035 0.965785 F\n0.236520 0.281027 0.473041 F\n0.763478 0.718973 0.526959 F\n0.133653 0.743397 0.267309 F\n0.021788 0.181971 0.043576 F\n0.089840 0.526911 0.704154 F\n0.614313 0.526911 0.704154 F\n0.910158 0.473089 0.295845 F\n0.385686 0.473089 0.295845 F\n-0.000000 -0.000000 0.500000 F\n0.636347 0.973910 0.778625 F\n0.857722 0.026090 0.221374 F\n0.363651 0.026090 0.221374 F\n0.142276 0.973910 0.778625 F\n0.978210 0.818028 0.956424 F\n0.499999 -0.000000 0.500000 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"F"
],
"chemical_system": "Ba-F-Mg",
"density": 4.406373880564509,
"density_atomic": 0.07404610014119624,
"volume": 405.15300526015443,
"volume_molar": 8.1329614233789,
"formula_full": "Ba4 Mg6 F20",
"formula_reduced": "Ba2Mg3F10",
"formula_anonymous": "A2B3C10",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-99062",
"created_at": "2022-09-04T14:35:56.695854Z",
"updated_at": "2022-09-04T14:35:56.695882Z",
"structure_string": "Cu6 Bi2 Se4 Cl2 O16\n1.0\n6.390520 0.000000 0.000000\n-0.000000 7.214070 0.000000\n0.000000 0.000000 9.728592\nCu Bi Se Cl O\n6 2 4 2 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.750000 0.207424 0.750000 Cu\n0.250000 0.792576 0.250000 Cu\n0.750000 0.745169 0.750000 Bi\n0.250000 0.254831 0.250000 Bi\n0.250000 0.601184 0.941925 Se\n0.750000 0.398816 0.058075 Se\n0.750000 0.398816 0.441925 Se\n0.250000 0.601184 0.558075 Se\n0.750000 0.844259 0.250000 Cl\n0.250000 0.155741 0.750000 Cl\n0.038948 0.750124 0.583913 O\n0.250000 0.583611 0.118048 O\n0.750000 0.416389 0.881952 O\n0.961052 0.249876 0.083913 O\n0.461052 0.750124 0.916087 O\n0.538948 0.249876 0.416087 O\n0.038948 0.750124 0.916087 O\n0.750000 0.009501 0.886965 O\n0.461052 0.750124 0.583913 O\n0.961052 0.249876 0.416087 O\n0.250000 0.990499 0.386965 O\n0.750000 0.009501 0.613034 O\n0.250000 0.990499 0.113034 O\n0.750000 0.416389 0.618048 O\n0.538948 0.249876 0.083913 O\n0.250000 0.583611 0.381952 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Cu",
"Bi",
"Se",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-Cu-O-Se",
"density": 5.338751981284012,
"density_atomic": 0.06688900166479891,
"volume": 448.50422720224026,
"volume_molar": 9.00318529222304,
"formula_full": "Cu6 Bi2 Se4 Cl2 O16",
"formula_reduced": "Cu3BiSe2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 1.7461709633888889,
"spacegroup": 59
},
{
"id": "jvasp-98218",
"created_at": "2022-09-04T14:36:04.159004Z",
"updated_at": "2022-09-04T14:36:04.159022Z",
"structure_string": "Tl12 Si4 O14\n1.0\n9.698968 0.000002 0.000000\n-4.849486 8.399551 0.000000\n-0.000000 0.000000 8.022496\nTl Si O\n12 4 14\ndirect\n0.354237 0.304942 0.120764 Tl\n0.950705 0.645763 0.120764 Tl\n0.645763 0.695057 0.879236 Tl\n0.304942 0.950705 0.879236 Tl\n0.049295 0.354237 0.879236 Tl\n0.347875 0.313199 0.630688 Tl\n0.686801 0.034676 0.630688 Tl\n0.965324 0.652125 0.630688 Tl\n0.652125 0.686801 0.369313 Tl\n0.313198 0.965324 0.369313 Tl\n0.034676 0.347875 0.369313 Tl\n0.695058 0.049295 0.120764 Tl\n0.666667 0.333333 0.832996 Si\n0.333333 0.666666 0.583226 Si\n0.666667 0.333333 0.416775 Si\n0.333333 0.666666 0.167005 Si\n0.147380 0.549628 0.112054 O\n0.148125 0.546242 0.638865 O\n0.453757 0.601882 0.638865 O\n0.398117 0.851875 0.638865 O\n0.851875 0.453757 0.361135 O\n0.546242 0.398117 0.361135 O\n0.601882 0.148125 0.361135 O\n0.333333 0.666666 0.375308 O\n0.666667 0.333333 0.624692 O\n0.402247 0.852619 0.112054 O\n0.597752 0.147380 0.887946 O\n0.549628 0.402247 0.887946 O\n0.450372 0.597752 0.112054 O\n0.852620 0.450372 0.887946 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Tl",
"Si",
"O"
],
"chemical_system": "O-Si-Tl",
"density": 7.085916836596363,
"density_atomic": 0.04590184012121611,
"volume": 653.5685698171785,
"volume_molar": 13.11960641250312,
"formula_full": "Tl12 Si4 O14",
"formula_reduced": "Tl6Si2O7",
"formula_anonymous": "A2B6C7",
"energy_above_hull": 1.4855224866666663,
"spacegroup": 147
}
]
}