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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4531",
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"results": [
{
"id": "jvasp-49186",
"created_at": "2022-09-04T14:37:04.515349Z",
"updated_at": "2022-09-04T14:37:04.515382Z",
"structure_string": "Ba2 Zn2 P4 O14\n1.0\n5.363478 0.007016 0.036530\n-0.518990 7.313214 -0.013344\n-0.368040 -1.676956 7.434417\nBa Zn P O\n2 2 4 14\ndirect\n0.794336 0.725869 0.570759 Ba\n0.205665 0.274131 0.429242 Ba\n0.793861 0.888406 0.107544 Zn\n0.206139 0.111593 0.892457 Zn\n0.705589 0.316034 0.099313 P\n0.294411 0.683965 0.900688 P\n0.292379 0.769405 0.288506 P\n0.707621 0.230594 0.711495 P\n0.061254 0.885438 0.299575 O\n0.938747 0.114561 0.700426 O\n0.535343 0.896265 0.299600 O\n0.464658 0.103735 0.700401 O\n0.268951 0.625801 0.093268 O\n0.731049 0.374199 0.906733 O\n0.567092 0.765300 0.897904 O\n0.291958 0.652829 0.430360 O\n0.432908 0.234700 0.102097 O\n0.111271 0.841282 0.904034 O\n0.218055 0.513206 0.756526 O\n0.781946 0.486794 0.243475 O\n0.708042 0.347171 0.569641 O\n0.888730 0.158718 0.095967 O\n",
"nsites": 22,
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"elements": [
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"P",
"O"
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"density_atomic": 0.07543372936439384,
"volume": 291.6467233606565,
"volume_molar": 7.983352819412062,
"formula_full": "Ba2 Zn2 P4 O14",
"formula_reduced": "BaZnP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.080604715454545,
"spacegroup": 2
},
{
"id": "jvasp-52410",
"created_at": "2022-09-04T14:37:04.580996Z",
"updated_at": "2022-09-04T14:37:04.581013Z",
"structure_string": "K1 Al1 P4 H4 O14\n1.0\n4.912652 -0.026569 -0.018041\n2.036453 7.155597 -0.055562\n0.828267 0.866032 7.629146\nK Al P H O\n1 1 4 4 14\ndirect\n0.000000 0.000000 0.000000 K\n-0.000000 0.500000 0.000000 Al\n0.420774 0.608036 0.228959 P\n0.579226 0.391964 0.771042 P\n0.315593 0.235079 0.317212 P\n0.684406 0.764920 0.682789 P\n0.117920 0.786295 0.417797 H\n0.882079 0.213705 0.582204 H\n0.310781 0.003441 0.618445 H\n0.689219 -0.003442 0.381556 H\n0.697716 0.222485 0.661818 O\n0.302283 0.777515 0.338183 O\n0.731608 0.591924 0.184222 O\n0.268391 0.408076 0.815779 O\n0.622839 0.571937 0.642235 O\n0.377161 0.428063 0.357766 O\n0.833964 0.837377 0.518929 O\n0.246222 0.628071 0.072424 O\n0.838323 0.721886 0.849435 O\n0.161676 0.278114 0.150566 O\n0.387165 0.903835 0.719343 O\n0.166036 0.162624 0.481072 O\n0.753777 0.371929 0.927577 O\n0.612834 0.096165 0.280658 O\n",
"nsites": 24,
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"elements": [
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"Al",
"P",
"H",
"O"
],
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"density_atomic": 0.08924834370287564,
"volume": 268.9125534911939,
"volume_molar": 6.747621871895828,
"formula_full": "K1 Al1 P4 H4 O14",
"formula_reduced": "KAlP4(H2O7)2",
"formula_anonymous": "ABC4D4E14",
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"spacegroup": 2
},
{
"id": "jvasp-11313",
"created_at": "2022-09-04T14:37:04.699542Z",
"updated_at": "2022-09-04T14:37:04.699564Z",
"structure_string": "Mg2 Mn2 F10\n1.0\n5.259973 -0.201846 1.223555\n-1.846780 4.618439 1.161308\n0.380391 -0.688360 7.234075\nMg Mn F\n2 2 10\ndirect\n0.754642 0.466052 0.721403 Mg\n0.242317 0.532817 0.277265 Mg\n-0.001525 -0.000574 0.999342 Mn\n0.498479 -0.000573 0.499336 Mn\n0.598132 0.867032 0.230836 F\n0.398818 0.131844 0.767829 F\n0.377709 0.259009 0.388782 F\n0.108143 0.808179 0.170363 F\n0.179486 0.338745 0.066939 F\n0.842289 0.301741 0.457255 F\n0.817485 0.660118 -0.068267 F\n0.154679 0.697110 0.541415 F\n0.888792 0.190671 0.828334 F\n0.619265 0.739857 0.609881 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "F-Mg-Mn",
"density": 3.2773216377512364,
"density_atomic": 0.07929256303704875,
"volume": 176.56132509499818,
"volume_molar": 7.594836803529995,
"formula_full": "Mg2 Mn2 F10",
"formula_reduced": "MgMnF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0081872926518883,
"spacegroup": 2
},
{
"id": "jvasp-42684",
"created_at": "2022-09-04T14:37:05.533256Z",
"updated_at": "2022-09-04T14:37:05.533276Z",
"structure_string": "Li2 V2 P2 H2 O10\n1.0\n5.365540 -0.182520 -0.064130\n-1.173811 5.977680 -0.011334\n-1.602416 -1.999720 6.015110\nLi V P H O\n2 2 2 2 10\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.761196 0.381414 0.272367 V\n0.238804 0.618586 0.727634 V\n0.345824 0.554316 0.232517 P\n0.654176 0.445684 0.767484 P\n0.662238 0.939647 0.157648 H\n0.337762 0.060353 0.842352 H\n0.177053 0.921064 0.759322 O\n0.164773 0.590313 0.385849 O\n0.336012 0.288368 0.154873 O\n0.663988 0.711633 0.845127 O\n0.651370 0.681720 0.364238 O\n0.822947 0.078936 0.240679 O\n0.254679 0.653157 0.042524 O\n0.745321 0.346843 0.957477 O\n0.835226 0.409687 0.614152 O\n0.348629 0.318280 0.635763 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9574362801620384,
"density_atomic": 0.09436579765059736,
"volume": 190.74707625158356,
"volume_molar": 6.381698570808274,
"formula_full": "Li2 V2 P2 H2 O10",
"formula_reduced": "LiVPHO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 2
},
{
"id": "jvasp-29406",
"created_at": "2022-09-04T14:37:05.369071Z",
"updated_at": "2022-09-04T14:37:05.369081Z",
"structure_string": "Mn1 Sb2 F12\n1.0\n5.067867 0.006711 0.044561\n2.483878 4.714904 1.498224\n-0.050496 0.017323 8.711486\nMn Sb F\n1 2 12\ndirect\n0.500000 0.499999 0.500000 Mn\n0.760231 0.014068 0.230201 Sb\n0.239770 0.985930 0.769800 Sb\n0.950565 0.244024 0.211711 F\n0.049436 0.755975 0.788289 F\n0.035112 0.759853 0.129843 F\n0.497154 0.769739 0.632461 F\n0.502847 0.230259 0.367539 F\n0.965466 0.237451 0.565219 F\n0.034535 0.762547 0.434781 F\n0.430442 0.231718 0.701287 F\n0.569559 0.768280 0.298713 F\n0.533566 0.758848 0.950798 F\n0.466435 0.241150 0.049202 F\n0.964888 0.240145 0.870157 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Sb",
"F"
],
"chemical_system": "F-Mn-Sb",
"density": 4.204936297101039,
"density_atomic": 0.07215287208606282,
"volume": 207.89193231432608,
"volume_molar": 8.34636319510176,
"formula_full": "Mn1 Sb2 F12",
"formula_reduced": "MnSb2F12",
"formula_anonymous": "AB2C12",
"energy_above_hull": 0.3138088554252873,
"spacegroup": 2
},
{
"id": "jvasp-50502",
"created_at": "2022-09-04T14:37:05.464780Z",
"updated_at": "2022-09-04T14:37:05.464805Z",
"structure_string": "Bi4 B4 O14\n1.0\n5.842142 0.042648 -0.043767\n2.081771 6.077719 0.049015\n2.267166 2.100690 7.567451\nBi B O\n4 4 14\ndirect\n0.302910 0.251953 0.876969 Bi\n0.774818 0.545287 0.674774 Bi\n0.225182 0.454713 0.325226 Bi\n0.697090 0.748048 0.123031 Bi\n0.257506 0.755950 0.891001 B\n0.876670 0.998898 0.710616 B\n0.123329 0.001103 0.289384 B\n0.742494 0.244051 0.108999 B\n0.616880 0.372716 0.245615 O\n0.152014 0.132565 0.380143 O\n0.294045 0.783363 0.309501 O\n0.968815 0.068048 0.168892 O\n0.828642 0.622803 0.391107 O\n0.171358 0.377197 0.608893 O\n0.383120 0.627285 0.754385 O\n0.705955 0.216638 0.690499 O\n0.847986 0.867435 0.619857 O\n0.158713 0.582125 0.053503 O\n0.841287 0.417875 0.946497 O\n0.419493 0.859603 0.922844 O\n0.031185 0.931953 0.831108 O\n0.580507 0.140398 0.077156 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 6.839297918755018,
"density_atomic": 0.08213867662488411,
"volume": 267.8397181935489,
"volume_molar": 7.331674927637657,
"formula_full": "Bi4 B4 O14",
"formula_reduced": "Bi2B2O7",
"formula_anonymous": "A2B2C7",
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"spacegroup": 2
},
{
"id": "jvasp-48616",
"created_at": "2022-09-04T14:37:06.225035Z",
"updated_at": "2022-09-04T14:37:06.225059Z",
"structure_string": "Li6 Mn2 O4 F2\n1.0\n5.316865 0.070271 -0.007714\n0.630224 5.338915 -0.071864\n0.413627 2.506433 5.089652\nLi Mn O F\n6 2 4 2\ndirect\n0.888835 0.226605 0.388693 Li\n0.840463 0.823349 0.988083 Li\n0.589036 0.956884 0.310175 Li\n0.410963 0.043116 0.689826 Li\n0.159536 0.176651 0.011918 Li\n0.111164 0.773394 0.611308 Li\n0.648747 0.514417 0.703863 Mn\n0.351252 0.485583 0.296139 Mn\n0.747572 0.881647 0.649084 O\n0.701630 0.582453 0.311950 O\n0.298369 0.417547 0.688052 O\n0.252427 0.118353 0.350917 O\n0.801797 0.170521 0.042233 F\n0.198202 0.829479 0.957768 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.89904301046899,
"density_atomic": 0.09641117428333293,
"volume": 145.21138347362967,
"volume_molar": 6.246309937375254,
"formula_full": "Li6 Mn2 O4 F2",
"formula_reduced": "Li3MnO2F",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.4944706462684727,
"spacegroup": 2
},
{
"id": "jvasp-29339",
"created_at": "2022-09-04T14:37:05.740678Z",
"updated_at": "2022-09-04T14:37:05.740699Z",
"structure_string": "Nb2 Se4 Br4\n1.0\n6.233294 0.000503 2.500822\n2.587680 5.731136 2.561664\n0.033479 0.011220 7.430995\nNb Se Br\n2 4 4\ndirect\n0.875270 0.251966 0.999500 Nb\n0.124730 0.748034 0.000498 Nb\n0.741148 0.039071 0.863814 Se\n0.258852 0.960929 0.136184 Se\n0.081364 0.092074 0.669820 Se\n0.918636 0.907926 0.330179 Se\n0.582707 0.649534 0.769239 Br\n0.417293 0.350466 0.230760 Br\n0.828399 0.521721 0.229963 Br\n0.171600 0.478279 0.770036 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 5.1487911492424825,
"density_atomic": 0.037754687095726935,
"volume": 264.8677758776021,
"volume_molar": 15.950710291230525,
"formula_full": "Nb2 Se4 Br4",
"formula_reduced": "Nb(SeBr)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 2
},
{
"id": "jvasp-33066",
"created_at": "2022-09-04T14:37:05.844149Z",
"updated_at": "2022-09-04T14:37:05.844173Z",
"structure_string": "Al2 H4 Pb2 O4 F6\n1.0\n6.030958 -0.019018 -1.932715\n-1.849636 6.645838 -0.074849\n-0.028829 -0.002904 5.038718\nAl H Pb O F\n2 4 2 4 6\ndirect\n0.189398 0.672751 0.160066 Al\n0.810602 0.327249 0.839935 Al\n0.182748 0.468853 0.727372 H\n0.817252 0.531147 0.272629 H\n0.145196 0.858280 0.723652 H\n0.854803 0.141721 0.276349 H\n0.688089 0.806866 0.795987 Pb\n0.311911 0.193134 0.204014 Pb\n0.895407 0.142367 0.101460 O\n0.104593 0.857633 0.898541 O\n0.134350 0.447622 0.896871 O\n0.865650 0.552378 0.103130 O\n0.492710 0.766375 0.189878 F\n0.215636 0.864965 0.432093 F\n0.784364 0.135036 0.567909 F\n0.264858 0.511134 0.445821 F\n0.735141 0.488866 0.554180 F\n0.507289 0.233625 0.810123 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.36248913562366,
"density_atomic": 0.08937596581111472,
"volume": 201.39642505280244,
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"formula_full": "Al2 H4 Pb2 O4 F6",
"formula_reduced": "AlH2PbO2F3",
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{
"id": "jvasp-101797",
"created_at": "2022-09-04T14:37:05.991598Z",
"updated_at": "2022-09-04T14:37:05.991623Z",
"structure_string": "H16 C24 O4\n1.0\n3.803022 0.044288 0.009771\n1.635938 8.376629 0.705293\n-0.053831 0.124021 12.494047\nH C O\n16 24 4\ndirect\n0.019350 0.992500 0.955028 H\n0.346789 0.414141 0.755517 H\n0.846785 0.414142 0.255517 H\n0.262156 0.705361 0.013500 H\n-0.019093 0.232670 0.413495 H\n0.480904 0.232670 0.913495 H\n0.065502 0.941468 0.155524 H\n0.565505 0.941467 0.655524 H\n0.762158 0.705361 0.513500 H\n0.470214 0.062795 0.085625 H\n0.308337 0.654332 0.214001 H\n0.808337 0.654331 0.714001 H\n0.357495 0.584010 0.583387 H\n0.857492 0.584010 0.083387 H\n0.519350 0.992500 0.455028 H\n0.970216 0.062796 0.585625 H\n0.659509 0.229033 0.180697 C\n0.159512 0.229033 0.680697 C\n0.195532 0.917450 0.903156 C\n0.695532 0.917450 0.403156 C\n0.769991 0.470622 0.083845 C\n0.831635 0.756445 0.435513 C\n0.331634 0.756445 0.935513 C\n0.765424 0.375715 0.180350 C\n0.265426 0.375714 0.680350 C\n0.051581 0.661996 0.366531 C\n0.269994 0.470621 0.583844 C\n0.551581 0.661996 0.866531 C\n0.132142 0.729380 0.265871 C\n0.668154 0.417785 0.988316 C\n0.776079 0.984834 0.302493 C\n0.276080 0.984834 0.802493 C\n0.057695 0.176192 0.585168 C\n0.557692 0.176192 0.085169 C\n0.632142 0.729380 0.765871 C\n0.062257 0.271099 0.488662 C\n0.562255 0.271099 0.988662 C\n0.996030 0.890386 0.233512 C\n0.496032 0.890386 0.733512 C\n0.168156 0.417784 0.488316 C\n0.694001 0.499381 0.887861 O\n0.633630 0.147448 0.281156 O\n0.133633 0.147448 0.781155 O\n0.194003 0.499381 0.387860 O\n",
"nsites": 44,
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],
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"volume": 396.78349118128955,
"volume_molar": 5.430650079858964,
"formula_full": "H16 C24 O4",
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"formula_anonymous": "AB4C6",
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"spacegroup": 2
},
{
"id": "jvasp-104144",
"created_at": "2022-09-04T14:37:06.128227Z",
"updated_at": "2022-09-04T14:37:06.128248Z",
"structure_string": "H8 C10 S2\n1.0\n4.775200 0.043379 -0.437633\n-2.527070 5.265315 -1.722247\n-0.055700 -0.246654 8.209398\nH C S\n8 10 2\ndirect\n0.690076 0.686920 0.937137 H\n0.775998 0.297841 0.191161 H\n0.192074 0.657697 0.802008 H\n0.278373 0.521463 0.447207 H\n0.689708 0.434057 0.545954 H\n0.471503 0.731689 0.094945 H\n0.278017 0.268623 0.056029 H\n0.496595 0.223851 0.898225 H\n0.370270 0.335843 0.953656 C\n0.597829 0.619699 0.039511 C\n0.107224 0.285680 0.811543 C\n0.622070 0.069928 0.564495 C\n0.860877 0.669859 0.181619 C\n0.923255 0.502997 0.243112 C\n0.771255 0.331536 0.611483 C\n0.044835 0.452537 0.750052 C\n0.196839 0.623988 0.381676 C\n0.346041 0.885595 0.428662 C\n0.144593 0.980740 0.296528 S\n0.823530 0.974792 0.696628 S\n",
"nsites": 20,
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"elements": [
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"volume_molar": 6.169165200010543,
"formula_full": "H8 C10 S2",
"formula_reduced": "H4C5S",
"formula_anonymous": "AB4C5",
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"spacegroup": 2
},
{
"id": "jvasp-103864",
"created_at": "2022-09-04T14:37:06.064843Z",
"updated_at": "2022-09-04T14:37:06.064864Z",
"structure_string": "H12 C14 N4 O2\n1.0\n4.618844 0.049885 0.035836\n0.158040 6.293416 0.399587\n-0.055099 0.161670 9.506241\nH C N O\n12 14 4 2\ndirect\n0.128398 0.146990 0.785010 H\n0.469370 0.089890 0.667511 H\n0.971708 0.333707 0.225865 H\n0.299181 0.615637 0.294122 H\n0.291747 0.877077 0.145074 H\n0.304297 0.424600 0.532010 H\n0.136790 -0.000995 0.361368 H\n0.482651 0.571956 0.946586 H\n0.312672 0.276625 0.108378 H\n0.149303 0.546542 0.748306 H\n0.141856 0.807942 0.599252 H\n0.958411 0.851651 0.946798 H\n0.953366 0.092286 0.398488 C\n0.576795 0.142298 0.570014 C\n0.487711 0.331311 0.494888 C\n0.677774 0.726398 0.207917 C\n0.810849 0.020156 0.522296 C\n0.630219 0.403436 0.371077 C\n0.864282 0.281298 0.323361 C\n0.623154 0.044367 0.039347 C\n0.950463 0.175806 0.856884 C\n0.763262 0.697201 0.685462 C\n0.817904 0.379241 0.854039 C\n0.490600 0.247805 0.036504 C\n0.585636 0.414362 0.945267 C\n0.855425 0.009247 0.948121 C\n0.920997 0.833348 0.598630 N\n0.929087 0.543573 0.761867 N\n0.511960 0.880034 0.131514 N\n0.520043 0.590239 0.294741 N\n0.492373 0.709546 0.693767 O\n0.948659 0.714054 0.199615 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.6142159076993563,
"density_atomic": 0.11595495017561902,
"volume": 275.9692445344899,
"volume_molar": 5.193517612554872,
"formula_full": "H12 C14 N4 O2",
"formula_reduced": "H6C7N2O",
"formula_anonymous": "AB2C6D7",
"energy_above_hull": 5.479144999999999,
"spacegroup": 2
}
]
}