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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_reduced&page=1546",
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"results": [
{
"id": "jvasp-10141",
"created_at": "2022-09-04T14:37:10.371516Z",
"updated_at": "2022-09-04T14:37:10.371529Z",
"structure_string": "Hg6 S4 F4\n1.0\n6.725481 0.000000 -2.377816\n-3.362740 5.824438 -2.377816\n-0.000000 -0.000000 7.133450\nHg S F\n6 4 4\ndirect\n0.750000 0.921507 0.171506 Hg\n0.328494 0.250000 0.578493 Hg\n0.578494 0.328494 0.250000 Hg\n0.171507 0.750000 0.921506 Hg\n0.921506 0.171507 0.749999 Hg\n0.250000 0.578494 0.328493 Hg\n0.919924 0.500000 -0.000001 S\n0.500000 0.000000 0.919924 S\n0.580076 0.580076 0.580075 S\n0.000000 0.919925 0.500000 S\n0.431963 0.500000 -0.000000 F\n0.500000 0.000000 0.431962 F\n0.000000 0.431963 0.500000 F\n0.068037 0.068037 0.068037 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.365869576190093,
"density_atomic": 0.05010153563543727,
"volume": 279.43255276386526,
"volume_molar": 12.019872611929454,
"formula_full": "Hg6 S4 F4",
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{
"id": "jvasp-87205",
"created_at": "2022-09-04T14:36:10.947268Z",
"updated_at": "2022-09-04T14:36:10.947297Z",
"structure_string": "Hg9 S3 O18\n1.0\n7.144479 0.000000 0.000000\n-3.572239 6.187299 0.000000\n0.000000 0.000000 10.159414\nHg S O\n9 3 18\ndirect\n0.311755 0.810848 0.980027 Hg\n0.499092 0.688245 0.646694 Hg\n0.701866 0.000125 0.327253 Hg\n-0.000125 0.701741 0.660585 Hg\n0.298259 0.298134 0.993919 Hg\n0.811223 0.312854 0.008403 Hg\n0.687146 0.498368 0.341736 Hg\n0.501632 0.188777 0.675070 Hg\n0.189152 0.500908 0.313360 Hg\n0.224233 0.005992 0.326379 S\n0.994008 0.218241 0.659712 S\n0.781759 0.775767 0.993045 S\n0.096502 0.105964 0.724431 O\n0.009462 0.903498 0.391097 O\n0.894036 0.990538 0.057764 O\n0.145834 0.380069 0.562437 O\n0.484266 0.154892 0.944235 O\n0.667633 0.605320 0.094841 O\n0.394681 0.062313 0.428174 O\n0.937687 0.332367 0.761507 O\n0.150699 0.478620 0.045116 O\n0.521380 0.672080 0.378448 O\n0.327920 0.849301 0.711781 O\n0.936714 0.730353 0.920711 O\n0.269647 0.206360 0.254044 O\n0.793640 0.063286 0.587378 O\n0.619931 0.765764 0.895770 O\n0.234236 0.854166 0.229104 O\n0.845108 0.329375 0.277569 O\n0.670625 0.515734 0.610902 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Hg",
"S",
"O"
],
"chemical_system": "Hg-O-S",
"density": 8.095665778234576,
"density_atomic": 0.06680068695220792,
"volume": 449.09717801949085,
"volume_molar": 9.015088069840505,
"formula_full": "Hg9 S3 O18",
"formula_reduced": "Hg3SO6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.2784834799999998,
"spacegroup": 144
},
{
"id": "jvasp-24630",
"created_at": "2022-09-04T14:37:18.607856Z",
"updated_at": "2022-09-04T14:37:18.607874Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n7.917520 0.000000 -2.799266\n-3.958760 6.856773 -2.799266\n-0.000000 0.000000 8.397798\nHg Te Br\n6 4 4\ndirect\n0.750000 0.940242 0.190242 Hg\n0.309758 0.250000 0.559757 Hg\n0.559758 0.309757 0.250000 Hg\n0.190243 0.750000 0.940242 Hg\n0.940242 0.190243 0.750000 Hg\n0.250000 0.559757 0.309757 Hg\n0.941763 0.500000 -0.000001 Te\n0.500000 -0.000000 0.941763 Te\n0.558237 0.558237 0.558237 Te\n-0.000000 0.941762 0.499999 Te\n0.468120 0.500000 -0.000001 Br\n0.500000 -0.000000 0.468120 Br\n-0.000000 0.468120 0.500000 Br\n0.031880 0.031880 0.031880 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"Te",
"Br"
],
"chemical_system": "Br-Hg-Te",
"density": 7.406804281715406,
"density_atomic": 0.03070815122590451,
"volume": 455.90501026939074,
"volume_molar": 19.61088675022512,
"formula_full": "Hg6 Te4 Br4",
"formula_reduced": "Hg3(TeBr)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-24629",
"created_at": "2022-09-04T14:37:18.532430Z",
"updated_at": "2022-09-04T14:37:18.532452Z",
"structure_string": "Hg6 Te4 Cl4\n1.0\n7.708041 -0.000000 -2.725204\n-3.854020 6.675359 -2.725204\n-0.000000 -0.000000 8.175611\nHg Te Cl\n6 4 4\ndirect\n0.250000 0.564261 0.314261 Hg\n0.935739 0.185739 0.750000 Hg\n0.185739 0.750000 0.935740 Hg\n0.564261 0.314261 0.250000 Hg\n0.314261 0.250000 0.564261 Hg\n0.750000 0.935739 0.185740 Hg\n0.571057 0.571057 0.571057 Te\n0.000000 0.928944 0.500000 Te\n0.500000 0.000000 0.928944 Te\n0.928943 0.500000 1.000001 Te\n0.044696 0.044696 0.044696 Cl\n0.000000 0.455305 0.500000 Cl\n0.500000 0.000000 0.455305 Cl\n0.455304 0.500000 1.000000 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"Te",
"Cl"
],
"chemical_system": "Cl-Hg-Te",
"density": 7.325380236284051,
"density_atomic": 0.03328044872705916,
"volume": 420.6674049024193,
"volume_molar": 18.095130896187737,
"formula_full": "Hg6 Te4 Cl4",
"formula_reduced": "Hg3(TeCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"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,
"nelements": 3,
"elements": [
"Hg",
"Te",
"I"
],
"chemical_system": "Hg-I-Te",
"density": 7.249664276187882,
"density_atomic": 0.027513079357017755,
"volume": 1017.6977879016674,
"volume_molar": 21.88828332101595,
"formula_full": "Hg12 Te8 I8",
"formula_reduced": "Hg3(TeI)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-59143",
"created_at": "2022-09-04T14:38:11.928139Z",
"updated_at": "2022-09-04T14:38:11.928169Z",
"structure_string": "Hg8 O2 F12\n1.0\n3.930702 -6.808176 -0.000000\n3.930702 6.808176 0.000000\n-0.000000 0.000000 6.113729\nHg O F\n8 2 12\ndirect\n0.666667 0.333333 0.475669 Hg\n0.333333 0.666667 0.975669 Hg\n0.364050 0.182024 0.001069 Hg\n0.182024 0.364050 0.501069 Hg\n0.182024 0.817975 0.501069 Hg\n0.817975 0.182024 0.001069 Hg\n0.817975 0.635950 0.001069 Hg\n0.635950 0.817975 0.501069 Hg\n0.666667 0.333333 0.126222 O\n0.333333 0.666667 0.626222 O\n0.923406 0.461702 0.725340 F\n0.076593 0.538297 0.225340 F\n0.461702 0.538297 0.225340 F\n0.538297 0.076593 0.725340 F\n0.746369 0.873184 0.896594 F\n0.253631 0.126816 0.396594 F\n0.873184 0.126815 0.396594 F\n0.126815 0.873184 0.896594 F\n0.126816 0.253631 0.896594 F\n0.538297 0.461702 0.725340 F\n0.873184 0.746369 0.396594 F\n0.461702 0.923406 0.225340 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hg",
"O",
"F"
],
"chemical_system": "F-Hg-O",
"density": 9.462827217120678,
"density_atomic": 0.06723348250704356,
"volume": 327.2179155333092,
"volume_molar": 8.957056120615357,
"formula_full": "Hg8 O2 F12",
"formula_reduced": "Hg4OF6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-98031",
"created_at": "2022-09-04T14:35:51.907833Z",
"updated_at": "2022-09-04T14:35:51.907858Z",
"structure_string": "Hg8 P4 O14\n1.0\n4.870205 0.000000 0.000000\n0.000000 9.098710 -1.523571\n0.000000 -0.070953 9.814804\nHg P O\n8 4 14\ndirect\n0.675294 0.516263 0.100169 Hg\n0.324705 0.483737 0.899831 Hg\n0.324705 0.016264 0.600169 Hg\n0.437853 0.315434 0.377742 Hg\n0.437853 0.184567 0.122258 Hg\n0.562146 0.684567 0.622258 Hg\n0.562146 0.815434 0.877742 Hg\n0.675294 0.983737 0.399831 Hg\n0.106633 0.848457 0.143012 P\n0.106633 0.651543 0.356988 P\n0.893366 0.151543 0.856987 P\n0.893366 0.348457 0.643012 P\n0.953937 0.520488 0.271543 O\n0.638787 0.088811 0.919151 O\n0.046062 0.479513 0.728457 O\n0.936212 0.743947 0.039309 O\n0.936212 0.756053 0.460691 O\n0.063787 0.256053 0.960690 O\n0.063787 0.243947 0.539309 O\n0.242296 0.750000 0.250000 O\n0.757703 0.250000 0.750000 O\n0.361212 0.588811 0.419152 O\n0.361212 0.911189 0.080848 O\n0.638787 0.411190 0.580848 O\n0.046062 0.020488 0.771543 O\n0.953937 0.979513 0.228457 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Hg",
"P",
"O"
],
"chemical_system": "Hg-O-P",
"density": 7.464164552280942,
"density_atomic": 0.0598536572090209,
"volume": 434.39283767076785,
"volume_molar": 10.061441590727672,
"formula_full": "Hg8 P4 O14",
"formula_reduced": "Hg4P2O7",
"formula_anonymous": "A2B4C7",
"energy_above_hull": 1.4171172230769231,
"spacegroup": 13
},
{
"id": "jvasp-19905",
"created_at": "2022-09-04T14:36:20.554540Z",
"updated_at": "2022-09-04T14:36:20.554559Z",
"structure_string": "Hg4 Pt1\n1.0\n5.190924 -0.000000 -1.835269\n-2.595461 4.495471 -1.835269\n0.000000 0.000000 5.505805\nHg Pt\n4 1\ndirect\n0.500000 0.500000 0.500000 Hg\n0.500000 0.000000 -0.000000 Hg\n0.000000 0.500000 -0.000000 Hg\n-0.000000 -0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Hg",
"Pt"
],
"chemical_system": "Hg-Pt",
"density": 12.891306167729782,
"density_atomic": 0.038916099725474974,
"volume": 128.4815291170337,
"volume_molar": 15.47467706805631,
"formula_full": "Hg4 Pt1",
"formula_reduced": "Hg4Pt",
"formula_anonymous": "AB4",
"energy_above_hull": 0.0,
"spacegroup": 229
},
{
"id": "jvasp-98566",
"created_at": "2022-09-04T14:37:41.385096Z",
"updated_at": "2022-09-04T14:37:41.385129Z",
"structure_string": "Hg24 Bi4 Sb16 Br28\n1.0\n13.267156 0.000000 0.000000\n-0.000000 13.267156 -0.000000\n-0.000000 -0.000000 13.267156\nHg Bi Sb Br\n24 4 16 28\ndirect\n0.182630 0.299895 0.445272 Hg\n0.200105 0.945272 0.182630 Hg\n0.700105 0.945272 0.317370 Hg\n0.317370 0.799895 0.445272 Hg\n0.554728 0.682630 0.200105 Hg\n0.445272 0.317370 0.799895 Hg\n0.054728 0.817370 0.799895 Hg\n0.299895 0.054728 0.682630 Hg\n0.182630 0.200105 0.945272 Hg\n0.799895 0.445272 0.317370 Hg\n0.682630 0.299895 0.054728 Hg\n0.817370 0.799895 0.054728 Hg\n0.700105 0.554728 0.817370 Hg\n0.682630 0.200105 0.554728 Hg\n0.054728 0.682630 0.299895 Hg\n0.817370 0.700105 0.554728 Hg\n0.299895 0.445272 0.182630 Hg\n0.945272 0.182630 0.200105 Hg\n0.554728 0.817370 0.700105 Hg\n0.445272 0.182630 0.299895 Hg\n0.799895 0.054728 0.817370 Hg\n0.200105 0.554728 0.682630 Hg\n0.317370 0.700105 0.945272 Hg\n0.945272 0.317370 0.700105 Hg\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.740161 0.759839 0.240161 Sb\n0.259839 0.259839 0.259839 Sb\n0.759839 0.259839 0.240161 Sb\n0.133969 0.133969 0.133969 Sb\n0.866032 0.866032 0.866032 Sb\n0.759839 0.240161 0.740161 Sb\n0.240161 0.740161 0.759839 Sb\n0.366032 0.633969 0.133969 Sb\n0.633969 0.133969 0.366032 Sb\n0.366032 0.866032 0.633969 Sb\n0.633969 0.366032 0.866032 Sb\n0.133969 0.366032 0.633969 Sb\n0.740161 0.740161 0.740161 Sb\n0.240161 0.759839 0.259839 Sb\n0.866032 0.633969 0.366032 Sb\n0.259839 0.240161 0.759839 Sb\n0.044555 0.055739 0.707534 Br\n0.292467 0.544555 0.444261 Br\n0.207534 0.044555 0.444261 Br\n0.207534 0.455445 0.944262 Br\n0.944262 0.292467 0.955445 Br\n0.955445 0.555739 0.792467 Br\n0.044555 0.444261 0.207534 Br\n0.555739 0.707534 0.455445 Br\n0.055739 0.792467 0.544555 Br\n0.792467 0.955445 0.555739 Br\n0.555739 0.792467 0.955445 Br\n0.792467 0.544555 0.055739 Br\n0.000000 0.500000 0.500000 Br\n0.055739 0.707534 0.044555 Br\n0.500000 0.000000 0.500000 Br\n0.944262 0.207534 0.455445 Br\n0.955445 0.944262 0.292467 Br\n0.292467 0.955445 0.944262 Br\n0.707534 0.044555 0.055739 Br\n0.455445 0.944262 0.207534 Br\n0.000000 0.000000 0.000000 Br\n0.544555 0.444261 0.292467 Br\n0.444261 0.207534 0.044555 Br\n0.544555 0.055739 0.792467 Br\n0.455445 0.555739 0.707534 Br\n0.707534 0.455445 0.555739 Br\n0.444261 0.292467 0.544555 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Hg",
"Bi",
"Sb",
"Br"
],
"chemical_system": "Bi-Br-Hg-Sb",
"density": 6.993819178326699,
"density_atomic": 0.030831807739451156,
"volume": 2335.2506803508527,
"volume_molar": 19.532233759664724,
"formula_full": "Hg24 Bi4 Sb16 Br28",
"formula_reduced": "Hg6BiSb4Br7",
"formula_anonymous": "AB4C6D7",
"energy_above_hull": 0.0,
"spacegroup": 205
},
{
"id": "jvasp-13100",
"created_at": "2022-09-04T14:37:09.492794Z",
"updated_at": "2022-09-04T14:37:09.492811Z",
"structure_string": "Hg2 As2 O6\n1.0\n2.471416 -4.280617 0.000000\n2.471416 4.280617 -0.000000\n0.000000 0.000000 7.733388\nHg As O\n2 2 6\ndirect\n0.000000 0.000000 0.167248 Hg\n0.000000 0.000000 0.832752 Hg\n0.333334 0.666668 0.500000 As\n0.666668 0.333334 0.500000 As\n0.000000 0.621089 0.364892 O\n0.621089 0.000000 0.364892 O\n0.378913 0.378913 0.364892 O\n0.378913 0.000000 0.635108 O\n0.621089 0.621089 0.635108 O\n0.000000 0.378913 0.635108 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Hg",
"As",
"O"
],
"chemical_system": "As-Hg-O",
"density": 6.566206135427668,
"density_atomic": 0.061115022822162,
"volume": 163.62588997305787,
"volume_molar": 9.85378141398027,
"formula_full": "Hg2 As2 O6",
"formula_reduced": "HgAsO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.4902033699999997,
"spacegroup": 162
},
{
"id": "jvasp-99267",
"created_at": "2022-09-04T14:36:18.078221Z",
"updated_at": "2022-09-04T14:36:18.078244Z",
"structure_string": "Hg1 As2 O6\n1.0\n4.956819 0.000000 0.000000\n-2.478409 4.292731 -0.000000\n0.000000 -0.000000 5.038541\nHg As O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Hg\n0.666667 0.333333 0.500000 As\n0.333333 0.666667 0.500000 As\n0.379689 0.379689 0.706901 O\n0.620311 -0.000000 0.706901 O\n-0.000000 0.620311 0.706901 O\n0.379689 -0.000000 0.293099 O\n-0.000000 0.379689 0.293099 O\n0.620311 0.620311 0.293099 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Hg",
"As",
"O"
],
"chemical_system": "As-Hg-O",
"density": 6.914496281549872,
"density_atomic": 0.08394618751924571,
"volume": 107.21153951079242,
"volume_molar": 7.173810911447704,
"formula_full": "Hg1 As2 O6",
"formula_reduced": "Hg(AsO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.1729543444444444,
"spacegroup": 162
},
{
"id": "jvasp-61150",
"created_at": "2022-09-04T14:35:48.827178Z",
"updated_at": "2022-09-04T14:35:48.827193Z",
"structure_string": "Hg1 As2 O6\n1.0\n2.478351 -4.292628 0.000000\n2.478351 4.292628 0.000000\n-0.000000 0.000000 5.038791\nHg As O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Hg\n0.666667 0.333333 0.500000 As\n0.333333 0.666667 0.500000 As\n-0.000000 0.379664 0.706892 O\n0.379664 -0.000000 0.706892 O\n0.620335 0.620335 0.706892 O\n0.620336 -0.000000 0.293108 O\n-0.000000 0.620336 0.293108 O\n0.379664 0.379664 0.293108 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Hg",
"As",
"O"
],
"chemical_system": "As-Hg-O",
"density": 6.914482329191033,
"density_atomic": 0.0839460181291291,
"volume": 107.21175584714265,
"volume_molar": 7.173825387091624,
"formula_full": "Hg1 As2 O6",
"formula_reduced": "Hg(AsO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.1729476777777776,
"spacegroup": 162
}
]
}