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{
"id": "jvasp-46150",
"created_at": "2022-09-04T14:38:02.935043Z",
"updated_at": "2022-09-04T14:38:02.935060Z",
"structure_string": "Li1 Co1 C2 O6\n1.0\n2.262198 1.006998 -3.786631\n-0.000000 4.023744 3.773006\n2.262199 -1.006998 3.786632\nLi Co C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500001 Co\n0.241975 0.725927 0.758025 C\n0.758025 0.274073 0.241976 C\n0.050465 0.269279 0.260639 O\n0.520546 0.730721 0.050466 O\n0.260639 0.730720 0.479455 O\n0.739361 0.269279 0.520547 O\n0.479454 0.269279 0.949535 O\n0.949535 0.730721 0.739362 O\n",
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{
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"updated_at": "2022-09-04T14:37:34.239798Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.473716 0.000000 -0.000000\n-1.736857 3.008309 -0.000015\n-0.000000 -0.000203 38.896837\nTe Mo W S\n6 2 2 2\ndirect\n0.333362 0.666725 0.329521 Te\n0.333353 0.666708 0.704895 Te\n0.666644 0.333287 0.046689 Te\n0.666650 0.333298 0.141252 Te\n0.333355 0.666710 0.234532 Te\n0.333348 0.666698 0.609704 Te\n0.333318 0.666636 0.093826 Mo\n0.666686 0.333372 0.281845 Mo\n0.333312 0.666625 0.469636 W\n0.666686 0.333369 0.657510 W\n0.666642 0.333283 0.431454 S\n0.666649 0.333294 0.507885 S\n",
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"density_atomic": 0.029522301220647352,
"volume": 406.47237863718505,
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"formula_full": "Te6 Mo2 W2 S2",
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"formula_anonymous": "ABCD3",
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"spacegroup": 156
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{
"id": "jvasp-40661",
"created_at": "2022-09-04T14:38:01.022850Z",
"updated_at": "2022-09-04T14:38:01.022877Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.068959 0.000000 0.000000\n0.000000 6.808511 0.000000\n0.000000 0.000000 10.228955\nLi Mn P O\n4 4 4 16\ndirect\n0.753626 0.504170 0.155313 Li\n0.253626 0.004170 0.344688 Li\n0.753626 0.995830 0.655313 Li\n0.253626 0.495830 0.844688 Li\n0.756196 0.004424 0.155944 Mn\n0.256196 0.504424 0.344056 Mn\n0.756196 0.495576 0.655944 Mn\n0.256196 0.995576 0.844056 Mn\n0.749806 0.742792 0.905964 P\n0.249805 0.242792 0.594036 P\n0.749806 0.757208 0.405964 P\n0.249805 0.257208 0.094036 P\n0.878114 0.559037 0.843346 O\n0.860225 0.932681 0.840392 O\n0.360225 0.432681 0.659609 O\n0.378114 0.059037 0.656654 O\n0.947549 0.237482 0.620144 O\n0.808635 0.752821 0.554590 O\n0.308635 0.247179 0.445410 O\n0.947549 0.262518 0.120144 O\n0.878114 0.940963 0.343346 O\n0.860225 0.567319 0.340392 O\n0.360225 0.067319 0.159609 O\n0.378114 0.440963 0.156654 O\n0.447549 0.737482 0.879857 O\n0.808635 0.747179 0.054590 O\n0.447549 0.762518 0.379857 O\n0.308635 0.252821 0.945410 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.07931509365543579,
"volume": 353.0223405098513,
"volume_molar": 7.592679378482052,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-29437",
"created_at": "2022-09-04T14:37:54.026989Z",
"updated_at": "2022-09-04T14:37:54.027009Z",
"structure_string": "Sm2 Ti3 Bi2 O12\n1.0\n3.792748 0.000385 -0.437102\n-0.050718 3.792407 -0.437131\n-0.002176 -0.002328 16.648242\nSm Ti Bi O\n2 3 2 12\ndirect\n0.065415 0.065411 0.130923 Sm\n0.934584 0.934591 0.869077 Sm\n0.373267 0.373267 0.746432 Ti\n0.500000 0.500001 0.000000 Ti\n0.626731 0.626734 0.253568 Ti\n0.210595 0.210590 0.421103 Bi\n0.789404 0.789412 0.578897 Bi\n0.558715 0.558719 0.117463 O\n0.318633 0.318630 0.637102 O\n0.386745 0.886740 0.773391 O\n0.886741 0.386744 0.773391 O\n0.613255 0.113261 0.226609 O\n0.249997 0.750003 0.500000 O\n0.750001 0.249998 0.500000 O\n0.441284 0.441283 0.882537 O\n0.113257 0.613258 0.226609 O\n0.681365 0.681371 0.362898 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000001 0.000000 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.07934678574771087,
"volume": 239.45519432144286,
"volume_molar": 7.589646767983588,
"formula_full": "Sm2 Ti3 Bi2 O12",
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},
{
"id": "jvasp-28498",
"created_at": "2022-09-04T14:37:37.829968Z",
"updated_at": "2022-09-04T14:37:37.829976Z",
"structure_string": "Te4 Mo1 W2 Se2\n1.0\n3.484481 0.000091 -0.139348\n-1.745367 3.018918 -0.007264\n-0.922864 -0.487245 20.967066\nTe Mo W Se\n4 1 2 2\ndirect\n0.397799 0.698439 0.441564 Te\n0.383386 0.192839 0.919057 Te\n0.502305 0.252516 0.095368 Te\n0.278428 0.638588 0.264438 Te\n0.109481 0.555990 0.007180 Mo\n0.552364 0.775438 0.680767 W\n0.671459 0.335192 0.353020 W\n0.833161 0.415728 0.602800 Se\n0.938215 0.468466 0.758650 Se\n",
"nsites": 9,
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"elements": [
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"Se"
],
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"density": 8.542050353199496,
"density_atomic": 0.04090083101699465,
"volume": 220.04442883472032,
"volume_molar": 14.723761376627651,
"formula_full": "Te4 Mo1 W2 Se2",
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"formula_anonymous": "AB2C2D4",
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"spacegroup": 160
},
{
"id": "jvasp-46739",
"created_at": "2022-09-04T14:38:02.354396Z",
"updated_at": "2022-09-04T14:38:02.354418Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n4.836389 -0.109041 -0.018528\n-1.243751 -4.998027 -0.035261\n-1.836345 0.153303 -5.600517\nLi Fe P O\n1 2 2 8\ndirect\n0.337060 0.342113 -0.019870 Li\n-0.014450 0.227129 0.355328 Fe\n0.994529 0.762019 0.647555 Fe\n0.340050 0.814857 0.230537 P\n0.654512 0.171318 0.775348 P\n0.197528 0.634952 0.405776 O\n0.304908 0.132646 0.679151 O\n0.243928 0.085474 0.205802 O\n0.251741 0.676053 -0.013094 O\n0.738450 0.309858 0.019522 O\n0.750909 0.905920 0.796644 O\n0.687501 0.867836 0.335167 O\n0.798481 0.356808 0.602780 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Li-O-P",
"density": 3.7585132785703124,
"density_atomic": 0.09535674147553755,
"volume": 136.33016186207422,
"volume_molar": 6.315380188976882,
"formula_full": "Li1 Fe2 P2 O8",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 1
},
{
"id": "jvasp-25917",
"created_at": "2022-09-04T14:37:53.991110Z",
"updated_at": "2022-09-04T14:37:53.991126Z",
"structure_string": "Rb2 Al2 As4 O14\n1.0\n6.311594 -0.010199 -0.021061\n-1.402544 6.247458 0.037355\n-2.045475 -1.427185 7.904894\nRb Al As O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 -0.000000 0.500000 Rb\n0.620089 0.309935 0.773182 Al\n0.379912 0.690065 0.226818 Al\n0.171993 0.469500 0.812485 As\n0.828008 0.530499 0.187516 As\n0.506707 0.754631 0.662565 As\n0.493294 0.245369 0.337436 As\n0.216301 0.631538 0.651287 O\n0.672533 0.616924 0.780079 O\n0.783700 0.368461 0.348713 O\n0.538738 0.748903 0.465599 O\n0.666630 0.711783 0.182033 O\n0.427395 0.992920 0.224544 O\n0.572606 0.007080 0.775457 O\n0.097715 0.685137 0.273125 O\n0.327467 0.383075 0.219920 O\n0.222356 0.650741 0.989796 O\n0.461263 0.251097 0.534401 O\n0.333371 0.288216 0.817967 O\n0.902286 0.314862 0.726876 O\n0.777644 0.349258 0.010204 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.9890393600742056,
"density_atomic": 0.07060014822763105,
"volume": 311.614076631496,
"volume_molar": 8.529926510328616,
"formula_full": "Rb2 Al2 As4 O14",
"formula_reduced": "RbAlAs2O7",
"formula_anonymous": "ABC2D7",
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},
{
"id": "jvasp-30223",
"created_at": "2022-09-04T14:38:02.921248Z",
"updated_at": "2022-09-04T14:38:02.921285Z",
"structure_string": "Ti2 Sn2 P4 O16\n1.0\n10.422145 0.000000 0.867509\n0.000000 6.307400 0.000000\n0.417702 0.000000 4.944243\nTi Sn P O\n2 2 4 16\ndirect\n0.205307 0.750000 0.351116 Ti\n0.794693 0.250000 0.648884 Ti\n0.318524 0.250000 0.803151 Sn\n0.681476 0.750000 0.196849 Sn\n0.101532 0.250000 0.386877 P\n0.381379 0.750000 0.710405 P\n0.618622 0.250000 0.289594 P\n0.898469 0.750000 0.613122 P\n0.842627 0.952863 0.773801 O\n0.842627 0.547137 0.773801 O\n0.689884 0.431638 0.425637 O\n0.689884 0.068362 0.425637 O\n0.667368 0.250000 0.977209 O\n0.525667 0.750000 0.645314 O\n0.474333 0.250000 0.354686 O\n0.157373 0.452863 0.226199 O\n0.310116 0.568362 0.574363 O\n0.310116 0.931638 0.574363 O\n0.869775 0.750000 0.321825 O\n0.157373 0.047137 0.226199 O\n0.130225 0.250000 0.678174 O\n0.048936 0.750000 0.600432 O\n0.332633 0.750000 0.022791 O\n0.951064 0.250000 0.399568 O\n",
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"elements": [
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],
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"density": 3.6687671051790645,
"density_atomic": 0.07436502536060936,
"volume": 322.7323581699823,
"volume_molar": 8.09808203627654,
"formula_full": "Ti2 Sn2 P4 O16",
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"formula_anonymous": "ABC2D8",
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"spacegroup": 11
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{
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"created_at": "2022-09-04T14:37:43.362745Z",
"updated_at": "2022-09-04T14:37:43.362764Z",
"structure_string": "Li4 Ti4 As4 O20\n1.0\n6.661844 -0.000000 0.000000\n-0.000000 7.500534 0.000000\n0.000000 0.000000 7.554462\nLi Ti As O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.750000 0.225315 0.337523 Ti\n0.250000 0.774685 0.662477 Ti\n0.250000 0.725315 0.162477 Ti\n0.750000 0.274685 0.837523 Ti\n0.250000 0.367518 0.872842 As\n0.750000 0.632482 0.127157 As\n0.250000 0.132482 0.372843 As\n0.750000 0.867518 0.627157 As\n0.250000 0.667560 0.384920 O\n0.750000 0.511034 0.934728 O\n0.250000 0.488965 0.065272 O\n0.750000 0.502406 0.314869 O\n0.250000 0.497593 0.685131 O\n0.250000 0.002406 0.185131 O\n0.750000 -0.002406 0.814869 O\n0.750000 0.332440 0.615080 O\n0.250000 0.832439 0.884920 O\n0.455286 0.268339 0.374261 O\n0.455286 0.231660 0.874261 O\n0.955285 0.768339 0.125739 O\n0.544714 0.731660 0.625738 O\n0.044714 0.268339 0.374261 O\n0.750000 0.988965 0.434728 O\n0.044714 0.231660 0.874261 O\n0.544714 0.768339 0.125739 O\n0.955285 0.731660 0.625738 O\n0.750000 0.167560 0.115080 O\n0.250000 0.011035 0.565272 O\n",
"nsites": 32,
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],
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"density": 3.6903913311994256,
"density_atomic": 0.08477343766082844,
"volume": 377.4767295391438,
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"formula_full": "Li4 Ti4 As4 O20",
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},
{
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"created_at": "2022-09-04T14:37:37.227776Z",
"updated_at": "2022-09-04T14:37:37.227795Z",
"structure_string": "Li2 Mg2 V2 O8\n1.0\n5.161762 0.009923 0.000000\n-2.063135 4.731529 -0.000000\n-0.000000 0.000000 6.244038\nLi Mg V O\n2 2 2 8\ndirect\n0.838319 0.161680 0.250000 Li\n0.161680 0.838320 0.750000 Li\n0.499999 0.500000 0.000000 Mg\n0.499999 0.500000 0.500000 Mg\n0.144994 0.855005 0.250000 V\n0.855004 0.144994 0.750000 V\n0.259025 0.740974 0.472637 O\n0.736282 0.772982 0.750000 O\n0.263717 0.227018 0.250000 O\n0.740973 0.259026 0.972637 O\n0.740973 0.259026 0.527363 O\n0.772981 0.736283 0.250000 O\n0.227017 0.263717 0.750000 O\n0.259025 0.740974 0.027363 O\n",
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"elements": [
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],
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"density_atomic": 0.09172740831736315,
"volume": 152.62613712536267,
"volume_molar": 6.565257724457113,
"formula_full": "Li2 Mg2 V2 O8",
"formula_reduced": "LiMgVO4",
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"spacegroup": 63
},
{
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"created_at": "2022-09-04T14:37:36.952330Z",
"updated_at": "2022-09-04T14:37:36.952340Z",
"structure_string": "K4 Be4 P4 O16\n1.0\n4.970129 0.000000 0.000000\n0.000000 8.302066 0.000000\n0.000000 0.000000 8.558773\nK Be P O\n4 4 4 16\ndirect\n0.253036 0.498209 0.286005 K\n0.753036 0.501792 0.713994 K\n0.753036 0.001791 0.786005 K\n0.253036 0.998209 0.213994 K\n0.740744 0.814016 0.412250 Be\n0.240744 0.185985 0.587749 Be\n0.240744 0.685985 0.912250 Be\n0.740744 0.314015 0.087750 Be\n0.739475 0.192740 0.419129 P\n0.239475 0.807261 0.580871 P\n0.239475 0.307260 0.919129 P\n0.739475 0.692740 0.080871 P\n0.241846 0.991212 0.587785 O\n0.741846 0.008789 0.412214 O\n0.043035 0.247507 0.048074 O\n0.543035 0.752494 0.951926 O\n0.543035 0.252494 0.548074 O\n0.043035 0.747507 0.451926 O\n0.025492 0.756555 0.043295 O\n0.141469 0.241799 0.760616 O\n0.525493 0.743445 0.543294 O\n0.025492 0.256555 0.456705 O\n0.641469 0.258202 0.260617 O\n0.141469 0.741799 0.739383 O\n0.241846 0.491211 0.912214 O\n0.641469 0.758202 0.239383 O\n0.525493 0.243445 0.956705 O\n0.741846 0.508789 0.087785 O\n",
"nsites": 28,
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"density": 2.691090274851956,
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"volume": 353.15499283462344,
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"formula_full": "K4 Be4 P4 O16",
"formula_reduced": "KBePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
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{
"id": "jvasp-39100",
"created_at": "2022-09-04T14:37:38.532462Z",
"updated_at": "2022-09-04T14:37:38.532472Z",
"structure_string": "Si2 Ge2 N4 O2\n1.0\n0.000000 5.398395 -0.002625\n5.022557 0.000000 0.000000\n0.000000 -2.443965 -4.827215\nSi Ge N O\n2 2 4 2\ndirect\n0.165866 0.314915 0.519812 Si\n0.834136 0.814916 0.480188 Si\n0.522047 0.316445 0.176114 Ge\n0.477955 0.816445 0.823886 Ge\n0.589736 0.674667 0.172460 N\n0.151212 0.653861 0.576277 N\n0.848790 0.153861 0.423723 N\n0.410266 0.174667 0.827540 N\n0.255340 0.244111 0.274354 O\n0.744662 0.744111 0.725646 O\n",
"nsites": 10,
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"elements": [
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],
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"volume_molar": 7.883952182485006,
"formula_full": "Si2 Ge2 N4 O2",
"formula_reduced": "SiGeN2O",
"formula_anonymous": "ABCD2",
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"spacegroup": 4
}
]
}