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{
"id": "jvasp-48686",
"created_at": "2022-09-04T14:36:02.558638Z",
"updated_at": "2022-09-04T14:36:02.558664Z",
"structure_string": "Li4 Fe3 O2 F6\n1.0\n-5.034655 0.007208 0.012705\n0.949704 5.237709 -0.027736\n-0.111745 -1.747446 -5.551726\nLi Fe O F\n4 3 2 6\ndirect\n0.262627 0.972841 0.864224 Li\n0.758991 -0.002350 0.633848 Li\n0.241011 0.002350 0.366152 Li\n0.737375 0.027159 0.135777 Li\n0.499172 0.496436 0.784706 Fe\n0.500831 0.503564 0.215295 Fe\n0.000000 0.500000 0.000000 Fe\n0.641477 0.243626 0.933519 O\n0.358526 0.756375 0.066482 O\n0.132996 0.206678 0.684990 F\n0.875599 0.766002 0.820690 F\n0.597508 0.253251 0.435430 F\n0.402494 0.746749 0.564570 F\n0.124404 0.233998 0.179310 F\n0.867006 0.793322 0.315010 F\n",
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{
"id": "jvasp-46959",
"created_at": "2022-09-04T14:38:02.206860Z",
"updated_at": "2022-09-04T14:38:02.206880Z",
"structure_string": "Li4 Co3 O2 F6\n1.0\n-5.021002 -0.017938 0.001793\n0.896732 5.186222 -0.036170\n-0.072901 -1.767044 -5.509315\nLi Co O F\n4 3 2 6\ndirect\n0.256893 0.974251 0.866078 Li\n0.761007 -0.003277 0.633068 Li\n0.238993 0.003277 0.366933 Li\n0.743107 0.025750 0.133923 Li\n0.501617 0.495754 0.778912 Co\n0.498383 0.504246 0.221089 Co\n0.000000 0.500000 -0.000000 Co\n0.642269 0.254955 0.937170 O\n0.357731 0.745046 0.062831 O\n0.134084 0.207013 0.687748 F\n0.872105 0.771716 0.826577 F\n0.401265 0.744937 0.564562 F\n0.598735 0.255063 0.435439 F\n0.865916 0.792987 0.312254 F\n0.127895 0.228284 0.173424 F\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.0510489494071455,
"density_atomic": 0.10438935325200867,
"volume": 143.692814762327,
"volume_molar": 5.768922377995594,
"formula_full": "Li4 Co3 O2 F6",
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{
"id": "jvasp-33862",
"created_at": "2022-09-04T14:37:07.115540Z",
"updated_at": "2022-09-04T14:37:07.115560Z",
"structure_string": "Pb6 I4 Cl8 O12\n1.0\n7.695913 3.715018 -0.044238\n-7.695913 3.715018 0.044238\n-5.541388 0.000000 10.586575\nPb I Cl O\n6 4 8 12\ndirect\n0.822440 0.822439 0.750001 Pb\n0.177564 0.177563 0.250000 Pb\n0.947550 0.341441 0.827865 Pb\n0.341441 0.947551 0.672134 Pb\n0.052449 0.658559 0.172136 Pb\n0.658558 0.052450 0.327865 Pb\n0.341930 0.234414 0.971278 I\n0.234414 0.341930 0.528723 I\n0.658071 0.765585 0.028722 I\n0.765586 0.658071 0.471277 I\n0.840153 0.254007 0.102058 Cl\n0.254006 0.840154 0.397942 Cl\n0.159847 0.745994 0.897942 Cl\n0.745994 0.159847 0.602056 Cl\n0.670247 0.426556 0.271265 Cl\n0.573445 0.329752 0.771265 Cl\n0.329752 0.573445 0.728736 Cl\n0.426556 0.670248 0.228735 Cl\n0.282226 0.365175 0.022580 O\n0.080184 0.090600 0.879092 O\n0.090600 0.080184 0.620907 O\n0.919816 0.909400 0.120907 O\n0.909399 0.919817 0.379093 O\n0.661173 0.961407 0.881525 O\n0.961405 0.661175 0.618474 O\n0.338825 0.038595 0.118474 O\n0.038594 0.338826 0.381525 O\n0.717774 0.634827 0.977420 O\n0.634827 0.717776 0.522580 O\n0.365174 0.282227 0.477420 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"I",
"Cl",
"O"
],
"chemical_system": "Cl-I-O-Pb",
"density": 6.125777239797166,
"density_atomic": 0.049707669144658635,
"volume": 603.528600640967,
"volume_molar": 12.115113952485764,
"formula_full": "Pb6 I4 Cl8 O12",
"formula_reduced": "Pb3I2(Cl2O3)2",
"formula_anonymous": "A2B3C4D6",
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"spacegroup": 15
},
{
"id": "jvasp-56780",
"created_at": "2022-09-04T14:37:14.225012Z",
"updated_at": "2022-09-04T14:37:14.225039Z",
"structure_string": "Sr3 Li4 Ge2 N6\n1.0\n5.895132 -0.004691 -0.076474\n-2.682406 5.249506 -0.076474\n-0.008304 -0.013556 6.331062\nSr Li Ge N\n3 4 2 6\ndirect\n0.811061 0.188939 0.500001 Sr\n0.188939 0.811062 0.500001 Sr\n0.000000 0.000000 0.000000 Sr\n0.182621 0.543512 0.118158 Li\n0.817379 0.456488 0.881844 Li\n0.456488 0.817379 0.881844 Li\n0.543512 0.182621 0.118158 Li\n0.610948 0.610949 0.318630 Ge\n0.389051 0.389051 0.681371 Ge\n0.453990 0.139861 0.803361 N\n0.546010 0.860139 0.196640 N\n0.297020 0.297020 0.367574 N\n0.702980 0.702980 0.632427 N\n0.139862 0.453990 0.803361 N\n0.860138 0.546011 0.196640 N\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.07659606608392178,
"volume": 195.83251160138417,
"volume_molar": 7.862206334985789,
"formula_full": "Sr3 Li4 Ge2 N6",
"formula_reduced": "Sr3Li4(GeN3)2",
"formula_anonymous": "A2B3C4D6",
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},
{
"id": "jvasp-97492",
"created_at": "2022-09-04T14:36:14.903300Z",
"updated_at": "2022-09-04T14:36:14.903314Z",
"structure_string": "Cu8 H6 C4 N10\n1.0\n5.637945 0.000000 -0.000000\n-2.818972 4.882603 0.000000\n-0.000000 0.000000 10.938214\nCu H C N\n8 6 4 10\ndirect\n0.831788 0.663577 0.236312 Cu\n0.336422 0.168211 0.236312 Cu\n0.831788 0.168211 0.236312 Cu\n0.666666 0.333333 0.749527 Cu\n0.663577 0.831788 0.736312 Cu\n0.168211 0.336422 0.736312 Cu\n0.333333 0.666667 0.249527 Cu\n0.168211 0.831788 0.736312 Cu\n0.234949 0.469898 0.037079 H\n0.530101 0.765050 0.037079 H\n0.234949 0.765050 0.037079 H\n0.469898 0.234949 0.537079 H\n0.765050 0.234949 0.537079 H\n0.765050 0.530101 0.537079 H\n0.666666 0.333333 0.027307 C\n0.000000 0.000000 0.942103 C\n0.333333 0.666667 0.527307 C\n0.000000 0.000000 0.442103 C\n0.333333 0.666667 0.418897 N\n0.666666 0.333333 0.144854 N\n0.000000 0.000000 0.324502 N\n0.666666 0.333333 0.918896 N\n0.000000 0.000000 0.824502 N\n0.000000 0.000000 0.551319 N\n0.666666 0.333333 0.570518 N\n0.333333 0.666667 0.070518 N\n0.000000 0.000000 0.051319 N\n0.333333 0.666667 0.644854 N\n",
"nsites": 28,
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"elements": [
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"H",
"C",
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],
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"density_atomic": 0.09299066789431851,
"volume": 301.10548331388776,
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"formula_full": "Cu8 H6 C4 N10",
"formula_reduced": "Cu4H3C2N5",
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},
{
"id": "jvasp-48338",
"created_at": "2022-09-04T14:35:56.026218Z",
"updated_at": "2022-09-04T14:35:56.026251Z",
"structure_string": "Li2 Mn4 O5 F3\n1.0\n-4.364848 4.149258 0.048443\n4.364848 0.048443 4.149258\n4.380386 4.162279 0.035423\nLi Mn O F\n2 4 5 3\ndirect\n0.617803 0.250242 0.620839 Li\n0.128917 0.761358 0.620838 Li\n0.609868 0.250941 0.139191 Mn\n0.018360 0.000196 0.981444 Mn\n0.241636 0.482222 0.276142 Mn\n0.625303 0.751955 0.622741 Mn\n0.836996 0.216505 0.381540 O\n0.400075 0.248670 0.351257 O\n0.847238 0.716407 0.866091 O\n0.417502 0.286671 0.866091 O\n0.401956 0.781465 0.381540 O\n0.880991 0.723206 0.395802 F\n0.855273 0.255811 0.888915 F\n0.368074 0.774346 0.857579 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.075285336206431,
"density_atomic": 0.09270445839939809,
"volume": 151.01754804158264,
"volume_molar": 6.496063796689093,
"formula_full": "Li2 Mn4 O5 F3",
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"spacegroup": 8
},
{
"id": "jvasp-112641",
"created_at": "2022-09-04T14:38:42.980896Z",
"updated_at": "2022-09-04T14:38:42.980924Z",
"structure_string": "Sr4 Mn2 Cu3 Se4 O4\n1.0\n9.428365 -0.026546 0.000000\n-7.664692 5.490653 0.000000\n-0.000000 -0.000000 5.741074\nSr Mn Cu Se O\n4 2 3 4 4\ndirect\n0.406302 0.096346 0.748847 Sr\n0.903653 0.593697 0.251152 Sr\n0.096346 0.406301 0.251152 Sr\n0.593698 0.903652 0.748847 Sr\n0.500000 -0.000000 0.250270 Mn\n-0.000000 0.500000 0.749729 Mn\n0.500000 0.499999 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.499999 0.500000 Cu\n0.165012 0.329059 0.753044 Se\n0.670940 0.834987 0.246956 Se\n0.329059 0.165012 0.246956 Se\n0.834988 0.670940 0.753044 Se\n0.751369 0.248630 0.500000 O\n0.248630 0.751369 0.500000 O\n0.749721 0.250278 -0.000000 O\n0.250278 0.749721 -0.000000 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 5.782206934343088,
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"formula_full": "Sr4 Mn2 Cu3 Se4 O4",
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},
{
"id": "jvasp-113226",
"created_at": "2022-09-04T14:38:48.294703Z",
"updated_at": "2022-09-04T14:38:48.294735Z",
"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.867442 0.018344 0.150473\n1.838870 7.350657 0.069131\n-0.009702 -0.021248 8.196049\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.119677 0.324919 0.346412 Li\n0.391840 0.151069 0.875489 Li\n0.598380 0.839511 0.119761 Li\n0.887819 0.680277 0.642184 Li\n0.006501 0.500903 0.994262 Cr\n0.494854 0.002428 0.496650 Cr\n0.631392 0.240823 0.152670 P\n0.879208 0.251358 0.668288 P\n0.112660 0.746625 0.328884 P\n0.374429 0.766148 0.842751 P\n0.965726 0.012137 0.009974 H\n0.444207 0.513648 0.428223 H\n0.536409 0.498645 0.654454 H\n0.655219 0.143477 0.691710 O\n0.855348 0.350456 0.173579 O\n0.716721 0.451354 0.592483 O\n0.626739 0.657399 0.941471 O\n0.480616 0.811938 0.671303 O\n0.757238 0.053406 0.060199 O\n0.351639 0.842970 0.308612 O\n0.991241 0.700329 0.169917 O\n0.517925 0.192578 0.319720 O\n0.389829 0.340907 0.044721 O\n0.236962 0.549063 0.416437 O\n0.166142 0.642645 0.814584 O\n0.006710 0.296061 0.825979 O\n0.103242 0.175454 0.535206 O\n0.246780 0.941602 0.940185 O\n0.883430 0.839961 0.453786 O\n",
"nsites": 29,
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"elements": [
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"density_atomic": 0.09898249137899189,
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"volume_molar": 6.084046457208231,
"formula_full": "Li4 Cr2 P4 H3 O16",
"formula_reduced": "Li4Cr2P4H3O16",
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{
"id": "jvasp-43020",
"created_at": "2022-09-04T14:36:11.871012Z",
"updated_at": "2022-09-04T14:36:11.871031Z",
"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.874545 0.032141 -0.018617\n1.862644 7.374032 -0.064656\n0.235198 -0.026731 8.180973\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.118849 0.323469 0.348479 Li\n0.390777 0.150697 0.876761 Li\n0.600721 0.839471 0.119096 Li\n0.888180 0.681960 0.639138 Li\n0.007171 0.500955 0.993990 Cr\n0.495246 0.003175 0.496162 Cr\n0.630207 0.239535 0.155301 P\n0.875961 0.254001 0.670670 P\n0.116135 0.744037 0.326348 P\n0.377149 0.767721 0.838889 P\n0.965404 0.010901 0.008996 H\n0.444674 0.512211 0.431750 H\n0.526937 0.498664 0.660392 H\n0.656039 0.144917 0.694582 O\n0.852045 0.348344 0.179099 O\n0.707924 0.452043 0.597171 O\n0.630597 0.660667 0.938112 O\n0.485908 0.816264 0.669570 O\n0.757185 0.052527 0.061278 O\n0.354384 0.839295 0.306495 O\n0.995080 0.697203 0.166127 O\n0.513638 0.189936 0.320561 O\n0.388771 0.340304 0.047140 O\n0.238508 0.547922 0.413029 O\n0.175947 0.642036 0.806477 O\n0.005040 0.299880 0.828772 O\n0.101340 0.178036 0.538137 O\n0.243905 0.942270 0.937664 O\n0.885172 0.839653 0.449700 O\n",
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],
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"density_atomic": 0.0987738352779454,
"volume": 293.60001986756134,
"volume_molar": 6.096898782004313,
"formula_full": "Li4 Cr2 P4 H3 O16",
"formula_reduced": "Li4Cr2P4H3O16",
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"spacegroup": 1
},
{
"id": "jvasp-86931",
"created_at": "2022-09-04T14:35:44.316697Z",
"updated_at": "2022-09-04T14:35:44.316713Z",
"structure_string": "La3 Cu4 P4 O2\n1.0\n4.023080 0.000000 -0.599438\n-0.089316 4.022089 -0.599438\n-0.003629 -0.003711 13.775647\nLa Cu P O\n3 4 4 2\ndirect\n0.295802 0.295803 0.591605 La\n0.704197 0.704198 0.408395 La\n0.000000 0.000000 0.000000 La\n0.405219 0.905220 0.810439 Cu\n0.094780 0.594781 0.189561 Cu\n0.594780 0.094780 0.189561 Cu\n0.905219 0.405220 0.810439 Cu\n0.457828 0.457829 0.915658 P\n0.139274 0.139274 0.278547 P\n0.860725 0.860726 0.721453 P\n0.542171 0.542172 0.084342 P\n0.750000 0.250000 0.500000 O\n0.249999 0.750000 0.500000 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 6.159693043780351,
"density_atomic": 0.05832515122415661,
"volume": 222.88840623898412,
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"formula_full": "La3 Cu4 P4 O2",
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{
"id": "jvasp-24276",
"created_at": "2022-09-04T14:38:28.634512Z",
"updated_at": "2022-09-04T14:38:28.634527Z",
"structure_string": "Rb2 U3 I4 O20\n1.0\n7.056271 -0.046775 0.026709\n-0.362603 7.841717 -0.058136\n-2.322832 -0.159809 8.778012\nRb U I O\n2 3 4 20\ndirect\n0.236982 0.575105 0.859384 Rb\n0.763018 0.424896 0.140615 Rb\n0.548780 0.925071 0.198268 U\n0.451220 0.074929 0.801732 U\n0.000000 0.000000 0.000000 U\n0.302027 0.347046 0.431586 I\n0.873009 0.190747 0.612071 I\n0.126991 0.809253 0.387929 I\n0.697973 0.652955 0.568413 I\n0.486188 0.299006 0.871030 O\n0.570629 0.824464 0.449539 O\n0.888230 0.887073 0.285374 O\n0.953219 0.723915 0.567138 O\n0.115333 0.605425 0.290422 O\n0.415015 0.853450 0.724668 O\n0.884668 0.394576 0.709577 O\n0.052487 0.227188 0.056921 O\n0.353417 0.517490 0.577646 O\n0.429371 0.175537 0.550460 O\n0.308792 0.984720 0.986187 O\n0.691208 0.015281 0.013813 O\n0.770481 0.063549 0.754140 O\n0.229519 0.936452 0.245860 O\n0.646583 0.482511 0.422353 O\n0.046782 0.276086 0.432861 O\n0.584986 0.146551 0.275332 O\n0.513812 0.700995 0.128969 O\n0.111771 0.112928 0.714626 O\n0.947514 0.772813 0.943078 O\n",
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"elements": [
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],
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"density": 5.851816125448563,
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"volume": 485.98349440589,
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"formula_full": "Rb2 U3 I4 O20",
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{
"id": "jvasp-98077",
"created_at": "2022-09-04T14:36:07.348560Z",
"updated_at": "2022-09-04T14:36:07.348589Z",
"structure_string": "Li2 U3 P4 O20\n1.0\n5.236978 -0.027967 -0.842375\n-2.458904 6.253312 -0.569426\n-0.010787 -0.083965 12.562914\nLi U P O\n2 3 4 20\ndirect\n0.386149 0.926642 0.185795 Li\n0.613851 0.073357 0.814205 Li\n0.882605 0.847918 0.631607 U\n0.117395 0.152080 0.368393 U\n0.000000 0.500000 -0.000000 U\n0.520602 0.421899 0.185819 P\n0.011751 0.667277 0.358059 P\n0.988249 0.332721 0.641941 P\n0.479398 0.578100 0.814181 P\n0.842996 0.175562 0.712892 O\n0.233712 0.955161 0.713818 O\n0.689311 0.560717 0.302579 O\n0.016256 0.811614 0.461188 O\n0.310689 0.439281 0.697421 O\n0.883252 0.511150 0.625666 O\n0.280364 0.623347 0.879137 O\n0.687600 0.782765 0.789190 O\n0.116748 0.488849 0.374333 O\n0.463572 0.243620 0.446391 O\n0.619067 0.436828 0.868235 O\n0.380933 0.563170 0.131764 O\n0.536428 0.756379 0.553608 O\n0.719636 0.376651 0.120862 O\n0.766288 0.044837 0.286181 O\n0.943232 0.220056 0.952665 O\n0.983743 0.188384 0.538812 O\n0.312400 0.217234 0.210809 O\n0.056768 0.779942 0.047334 O\n0.157004 0.824437 0.287108 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Li",
"U",
"P",
"O"
],
"chemical_system": "Li-O-P-U",
"density": 4.745291659499661,
"density_atomic": 0.07071949124853041,
"volume": 410.07082330506205,
"volume_molar": 8.515531791421282,
"formula_full": "Li2 U3 P4 O20",
"formula_reduced": "Li2U3(PO5)4",
"formula_anonymous": "A2B3C4D20",
"energy_above_hull": 3.4250979310344825,
"spacegroup": 2
}
]
}