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{
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{
"id": "jvasp-87993",
"created_at": "2022-09-04T14:36:19.750400Z",
"updated_at": "2022-09-04T14:36:19.750427Z",
"structure_string": "Te12 Br4 O22\n1.0\n6.836997 0.035494 0.000000\n-3.344014 5.963503 -0.000000\n0.000000 0.000000 15.643675\nTe Br O\n12 4 22\ndirect\n0.206475 0.523491 0.086214 Te\n0.081220 0.081220 0.860500 Te\n0.081220 0.081220 0.639500 Te\n0.918781 0.918779 0.139500 Te\n0.523491 0.206474 0.086214 Te\n0.918781 0.918779 0.360500 Te\n0.206475 0.523491 0.413786 Te\n0.793526 0.476508 0.913786 Te\n0.476509 0.793525 0.913786 Te\n0.523491 0.206474 0.413786 Te\n0.476509 0.793525 0.586214 Te\n0.793526 0.476508 0.586214 Te\n0.853740 0.507749 0.250000 Br\n0.146261 0.492250 0.750000 Br\n0.507750 0.853739 0.250000 Br\n0.492251 0.146260 0.750000 Br\n0.582940 0.582939 0.885161 O\n0.183621 0.485114 0.536899 O\n0.816379 0.514885 0.036899 O\n0.938764 0.938763 0.750000 O\n0.417061 0.417060 0.114838 O\n0.061236 0.061236 0.250000 O\n0.194646 0.951011 0.093612 O\n0.805354 0.048988 0.593612 O\n0.951012 0.194645 0.406388 O\n0.048988 0.805354 0.906388 O\n0.805354 0.048988 0.906388 O\n0.194646 0.951011 0.406388 O\n0.048988 0.805354 0.593612 O\n0.951012 0.194645 0.093612 O\n0.514886 0.816379 0.036899 O\n0.485114 0.183620 0.536899 O\n0.816379 0.514885 0.463101 O\n0.183621 0.485114 0.963100 O\n0.485114 0.183620 0.963100 O\n0.514886 0.816379 0.463101 O\n0.582940 0.582939 0.614838 O\n0.417061 0.417060 0.385161 O\n",
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{
"id": "jvasp-87992",
"created_at": "2022-09-04T14:36:15.062624Z",
"updated_at": "2022-09-04T14:36:15.062644Z",
"structure_string": "Te8 Mo2 Br2\n1.0\n6.710467 0.002891 -1.538013\n-2.309138 6.919442 -3.073602\n0.005085 0.053701 7.990969\nTe Mo Br\n8 2 2\ndirect\n0.879591 0.668248 0.827251 Te\n0.037598 0.888372 0.232578 Te\n0.962403 0.111627 0.767423 Te\n0.538008 0.238349 0.931986 Te\n0.611295 0.144826 0.311082 Te\n0.388706 0.855174 0.688918 Te\n0.120409 0.331751 0.172750 Te\n0.461993 0.761651 0.068015 Te\n0.781610 0.999804 0.001499 Mo\n0.218391 0.000195 0.998501 Mo\n0.743716 0.598435 0.415631 Br\n0.256284 0.401565 0.584370 Br\n",
"nsites": 12,
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"elements": [
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"Mo",
"Br"
],
"chemical_system": "Br-Mo-Te",
"density": 6.119164472013755,
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"volume": 372.4478975623418,
"volume_molar": 18.691113874054025,
"formula_full": "Te8 Mo2 Br2",
"formula_reduced": "Te4MoBr",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.7278285119444452,
"spacegroup": 2
},
{
"id": "jvasp-87990",
"created_at": "2022-09-04T14:36:12.047315Z",
"updated_at": "2022-09-04T14:36:12.047335Z",
"structure_string": "Ca4 Si10 N16\n1.0\n5.636627 0.000000 0.000000\n-2.818313 6.693892 -2.710677\n0.000000 0.001639 9.748914\nCa Si N\n4 10 16\ndirect\n0.236822 0.002496 0.002714 Ca\n0.862892 0.218618 0.197717 Ca\n0.355727 0.218618 0.697717 Ca\n0.765674 0.002496 0.502713 Ca\n0.253939 0.115401 0.353478 Si\n0.861463 0.115401 0.853477 Si\n0.546958 0.511056 0.317522 Si\n0.964098 0.511056 0.817522 Si\n0.257539 0.508265 0.062904 Si\n0.250727 0.508265 0.562904 Si\n0.155336 0.724745 0.368203 Si\n0.569410 0.724745 0.868203 Si\n0.853559 0.711524 0.126058 Si\n0.857967 0.711524 0.626058 Si\n0.623993 0.973464 0.930199 N\n0.277681 0.589111 0.914972 N\n0.139927 0.257083 0.497343 N\n0.553780 0.590607 0.169284 N\n0.036827 0.590607 0.669284 N\n0.056133 0.607104 0.175718 N\n0.550972 0.607104 0.675718 N\n0.984995 0.962741 0.217879 N\n0.977749 0.962741 0.717879 N\n0.820603 0.668765 0.934973 N\n0.848164 0.668765 0.434974 N\n0.477060 0.261819 0.272931 N\n0.784760 0.261819 0.772931 N\n0.311432 0.589111 0.414972 N\n0.117156 0.257083 0.997343 N\n0.349473 0.973464 0.430199 N\n",
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],
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"volume": 367.8610472954597,
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"formula_full": "Ca4 Si10 N16",
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{
"id": "jvasp-8799",
"created_at": "2022-09-04T14:37:13.165024Z",
"updated_at": "2022-09-04T14:37:13.165048Z",
"structure_string": "Cs2 Ta2 N4\n1.0\n6.236247 -0.012480 0.017649\n3.107315 5.382028 -0.000000\n3.128931 1.781530 5.091874\nCs Ta N\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ta\n0.625000 0.185514 0.125000 N\n0.185514 0.125000 0.064486 N\n0.125000 0.064486 0.624999 N\n0.064485 0.625000 0.185514 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.643458568506824,
"density_atomic": 0.04681103940620325,
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"spacegroup": 122
},
{
"id": "jvasp-87988",
"created_at": "2022-09-04T14:36:07.542754Z",
"updated_at": "2022-09-04T14:36:07.542779Z",
"structure_string": "B4 Pd4 Ir4\n1.0\n5.245237 0.002768 -1.832695\n-2.249250 4.738501 -1.832695\n0.000790 0.001252 6.125853\nB Pd Ir\n4 4 4\ndirect\n0.055441 0.935006 0.527146 B\n0.685007 0.305442 0.027147 B\n0.407861 0.528297 0.472855 B\n0.278297 0.657860 0.972854 B\n0.934531 0.109907 0.228638 Pd\n0.455895 0.131270 0.271364 Pd\n0.859908 0.184530 0.728638 Pd\n0.881271 0.705894 0.771363 Pd\n0.104808 0.627586 0.233897 Ir\n0.377586 0.354808 0.733896 Ir\n0.620912 0.643688 0.266105 Ir\n0.393688 0.870911 0.766104 Ir\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "B-Ir-Pd",
"density": 13.494187632145968,
"density_atomic": 0.07878276549602892,
"volume": 152.31757763828264,
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"formula_full": "B4 Pd4 Ir4",
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"formula_anonymous": "ABC",
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"spacegroup": 43
},
{
"id": "jvasp-87985",
"created_at": "2022-09-04T14:36:04.139645Z",
"updated_at": "2022-09-04T14:36:04.139670Z",
"structure_string": "Li21 Ta3 O18\n1.0\n5.529877 0.000000 -0.000000\n-2.764939 4.789014 0.000000\n-0.000000 0.000000 14.668236\nLi Ta O\n21 3 18\ndirect\n0.382578 0.388988 0.115966 Li\n0.666667 0.333333 0.987344 Li\n0.000000 0.000000 0.654004 Li\n0.712527 0.728697 0.217840 Li\n0.016170 0.287473 0.217840 Li\n0.271302 0.983829 0.217840 Li\n0.339741 0.284087 0.782631 Li\n0.944345 0.660258 0.782631 Li\n0.715913 0.055655 0.782631 Li\n0.379194 0.062030 0.551172 Li\n0.333333 0.666666 0.320678 Li\n0.937970 0.317163 0.551172 Li\n0.673076 0.950753 0.449300 Li\n0.277678 0.326924 0.449300 Li\n0.049246 0.722322 0.449300 Li\n0.045857 0.395361 0.884505 Li\n0.349504 0.954142 0.884505 Li\n0.604639 0.650496 0.884505 Li\n0.006410 0.617421 0.115966 Li\n0.611011 0.993589 0.115966 Li\n0.682837 0.620806 0.551172 Li\n0.333333 0.666666 0.668056 Ta\n0.000000 0.000000 0.001392 Ta\n0.666667 0.333333 0.334725 Ta\n0.980702 0.613170 0.252448 O\n0.323260 0.952710 0.749113 O\n0.629449 0.676739 0.749113 O\n0.047289 0.370550 0.749113 O\n0.299132 0.352629 0.585780 O\n0.053498 0.700867 0.585780 O\n0.647370 0.946501 0.585780 O\n0.386829 0.367531 0.252448 O\n0.656593 0.619374 0.415782 O\n0.380625 0.037219 0.415782 O\n0.965804 0.685965 0.919115 O\n0.720162 0.034196 0.919115 O\n0.314034 0.279838 0.919115 O\n0.632469 0.019298 0.252448 O\n0.296115 0.010072 0.082449 O\n0.713957 0.703885 0.082449 O\n0.962781 0.343406 0.415782 O\n0.989928 0.286043 0.082449 O\n",
"nsites": 42,
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"elements": [
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"density": 4.174684035658688,
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"volume": 388.45388289728135,
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"formula_full": "Li21 Ta3 O18",
"formula_reduced": "Li7TaO6",
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"spacegroup": 146
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{
"id": "jvasp-87984",
"created_at": "2022-09-04T14:35:59.335119Z",
"updated_at": "2022-09-04T14:35:59.335144Z",
"structure_string": "Sr4 Sn4 O12\n1.0\n5.792253 0.000000 0.000000\n-0.000000 5.767288 0.000000\n0.000000 0.000000 8.159177\nSr Sn O\n4 4 12\ndirect\n0.532449 0.506860 0.250000 Sr\n0.032449 0.993141 0.250000 Sr\n0.967550 0.006859 0.750000 Sr\n0.467550 0.493141 0.750000 Sr\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.482516 0.073830 0.250000 O\n0.982516 0.426170 0.250000 O\n0.713865 0.286954 0.538921 O\n0.713865 0.286954 0.961080 O\n0.213865 0.213046 0.538921 O\n0.786134 0.786954 0.038921 O\n0.286135 0.713046 0.461080 O\n0.286135 0.713046 0.038921 O\n0.786134 0.786954 0.461080 O\n0.213865 0.213046 0.961080 O\n0.517483 0.926170 0.750000 O\n0.017484 0.573830 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.197807588787318,
"density_atomic": 0.07337776486439929,
"volume": 272.56213155251623,
"volume_molar": 8.207037610274451,
"formula_full": "Sr4 Sn4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-8798",
"created_at": "2022-09-04T14:37:08.815615Z",
"updated_at": "2022-09-04T14:37:08.815636Z",
"structure_string": "Ti1 Nb1 S4\n1.0\n3.397699 0.000000 -0.000000\n-3.397699 5.898412 0.000066\n-1.698849 2.936079 5.846948\nTi Nb S\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.000000 Nb\n0.672121 0.800932 0.742376 S\n0.338449 0.712785 0.251328 S\n0.661550 0.287214 0.748673 S\n0.327879 0.199067 0.257625 S\n",
"nsites": 6,
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"density": 3.8124878418359813,
"density_atomic": 0.05120406643352395,
"volume": 117.178193411446,
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"formula_full": "Ti1 Nb1 S4",
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"formula_anonymous": "ABC4",
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"spacegroup": 12
},
{
"id": "jvasp-87978",
"created_at": "2022-09-04T14:35:51.711218Z",
"updated_at": "2022-09-04T14:35:51.711234Z",
"structure_string": "Hg12 Te8 I8\n1.0\n8.624853 0.000391 1.270532\n3.030121 8.075051 1.270532\n0.002744 0.001901 14.613257\nHg Te I\n12 8 8\ndirect\n0.676780 0.323219 0.750000 Hg\n0.500000 -0.000000 -0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.248211 0.694995 0.983815 Hg\n0.305005 0.751789 0.516185 Hg\n0.751789 0.305005 0.016185 Hg\n0.694994 0.248211 0.483815 Hg\n0.890072 0.863827 0.674547 Hg\n0.136172 0.109928 0.825453 Hg\n0.109928 0.136172 0.325453 Hg\n0.863827 0.890072 0.174547 Hg\n0.323219 0.676781 0.250000 Hg\n0.119105 0.592609 0.154989 Te\n0.141691 0.571246 0.635867 Te\n0.428753 0.858308 0.864134 Te\n0.858308 0.428754 0.364133 Te\n0.571246 0.141692 0.135867 Te\n0.592608 0.119105 0.654989 Te\n0.880894 0.407391 0.845011 Te\n0.407391 0.880894 0.345011 Te\n0.346628 0.388486 0.881751 I\n0.092889 0.129298 0.112583 I\n0.870701 0.907111 0.387417 I\n0.611513 0.653371 0.618249 I\n0.653371 0.611513 0.118249 I\n0.388486 0.346629 0.381751 I\n0.907110 0.870701 0.887417 I\n0.129298 0.092889 0.612583 I\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Hg-I-Te",
"density": 7.249664276187882,
"density_atomic": 0.027513079357017755,
"volume": 1017.6977879016674,
"volume_molar": 21.88828332101595,
"formula_full": "Hg12 Te8 I8",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 15
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{
"id": "jvasp-87975",
"created_at": "2022-09-04T14:35:48.626106Z",
"updated_at": "2022-09-04T14:35:48.626138Z",
"structure_string": "Rb4 Cl4 O16\n1.0\n5.781244 -0.000000 0.000000\n-0.000000 7.425734 0.000000\n0.000000 0.000000 9.157277\nRb Cl O\n4 4 16\ndirect\n0.250000 0.163052 0.181081 Rb\n0.749999 0.663051 0.318919 Rb\n0.250000 0.336948 0.681081 Rb\n0.749999 0.836948 0.818919 Rb\n0.250000 0.689741 0.069793 Cl\n0.749999 0.310258 0.930207 Cl\n0.749999 0.189742 0.430207 Cl\n0.250000 0.810258 0.569793 Cl\n0.250000 0.936251 0.691845 O\n0.749999 0.063748 0.308156 O\n0.749999 0.436251 0.808156 O\n0.250000 0.563748 0.191845 O\n0.544660 0.304297 0.420745 O\n0.749999 0.406320 0.068023 O\n0.250000 0.593680 0.931977 O\n0.044661 0.804297 0.079255 O\n0.544660 0.195703 0.920746 O\n0.955339 0.304297 0.420745 O\n0.455339 0.695702 0.579255 O\n0.955339 0.195703 0.920746 O\n0.455339 0.804297 0.079255 O\n0.044661 0.695702 0.579255 O\n0.749999 0.093680 0.568023 O\n0.250000 0.906320 0.431977 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.1243679701093168,
"density_atomic": 0.06104979399087157,
"volume": 393.12171968325697,
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"formula_full": "Rb4 Cl4 O16",
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"spacegroup": 62
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{
"id": "jvasp-87971",
"created_at": "2022-09-04T14:36:19.937361Z",
"updated_at": "2022-09-04T14:36:19.937389Z",
"structure_string": "K16 Zn4 O12\n1.0\n6.961146 -0.042070 0.069427\n2.896021 8.106026 1.886813\n0.026860 0.012073 10.897112\nK Zn O\n16 4 12\ndirect\n0.162491 0.877611 0.621508 K\n0.900387 0.864593 0.203322 K\n0.837509 0.122389 0.378492 K\n0.223405 0.342494 0.009784 K\n0.622053 0.082519 0.883473 K\n0.377128 0.087178 0.336629 K\n0.622872 0.912822 0.663371 K\n0.022642 0.438723 0.294284 K\n0.977359 0.561277 0.705716 K\n0.489972 0.537266 0.801681 K\n0.510028 0.462735 0.198318 K\n0.690398 0.355949 0.587550 K\n0.776595 0.657506 0.990216 K\n0.377947 0.917481 0.116527 K\n0.309602 0.644051 0.412449 K\n0.099614 0.135407 0.796678 K\n0.833040 0.230221 0.060144 Zn\n0.166961 0.769779 0.939855 Zn\n0.284633 0.282136 0.563435 Zn\n0.715368 0.717864 0.436565 Zn\n0.061490 0.160453 0.181964 O\n0.938511 0.839547 0.818035 O\n0.352040 0.317915 0.722812 O\n0.395177 0.844617 0.889302 O\n0.604823 0.155383 0.110698 O\n0.148834 0.631104 0.098451 O\n0.851167 0.368896 0.901549 O\n0.446584 0.316973 0.422210 O\n0.553417 0.683027 0.577790 O\n0.071316 0.199771 0.533200 O\n0.928684 0.800230 0.466800 O\n0.647960 0.682085 0.277188 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 2.908955284851587,
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"volume": 616.0481142042224,
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"formula_full": "K16 Zn4 O12",
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"formula_anonymous": "AB3C4",
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"spacegroup": 2
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{
"id": "jvasp-87964",
"created_at": "2022-09-04T14:36:15.608794Z",
"updated_at": "2022-09-04T14:36:15.608815Z",
"structure_string": "Cu4 N12\n1.0\n5.332220 0.000000 2.437523\n2.666114 5.998961 1.218753\n0.172036 0.000010 6.674688\nCu N\n4 12\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.811012 0.451127 0.548896 N\n0.359908 0.951103 0.451126 N\n0.762138 0.548896 0.048873 N\n0.811036 0.048873 0.951103 N\n0.000000 0.000000 0.000000 N\n-0.000000 0.500000 -0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.188965 0.951127 0.048896 N\n0.237862 0.451104 0.951127 N\n0.640092 0.048896 0.548873 N\n0.188988 0.548873 0.451103 N\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cu",
"N"
],
"chemical_system": "Cu-N",
"density": 3.323271762640072,
"density_atomic": 0.0758319587264016,
"volume": 210.99283558963975,
"volume_molar": 7.941428470452176,
"formula_full": "Cu4 N12",
"formula_reduced": "CuN3",
"formula_anonymous": "AB3",
"energy_above_hull": 3.89457505,
"spacegroup": 141
}
]
}