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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4139",
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"results": [
{
"id": "jvasp-26318",
"created_at": "2022-09-04T14:38:17.215471Z",
"updated_at": "2022-09-04T14:38:17.215497Z",
"structure_string": "Ba2 Ta1 Bi1 O6\n1.0\n5.279126 -0.000057 3.024489\n1.785920 4.980797 3.002081\n-0.000370 -0.022784 6.119929\nBa Ta Bi O\n2 1 1 6\ndirect\n0.751172 0.753561 0.744092 Ba\n0.248829 0.246440 0.255908 Ba\n0.500000 0.500000 0.500000 Ta\n0.000000 -0.000000 -0.000000 Bi\n0.302907 0.237328 0.692012 O\n0.697094 0.762672 0.307987 O\n0.767752 0.237334 0.692023 O\n0.728779 0.336152 0.206296 O\n0.232248 0.762666 0.307977 O\n0.271221 0.663849 0.793703 O\n",
"nsites": 10,
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{
"id": "jvasp-108771",
"created_at": "2022-09-04T14:38:17.227249Z",
"updated_at": "2022-09-04T14:38:17.227283Z",
"structure_string": "K5 Bi4\n1.0\n6.453522 -0.014627 2.279994\n4.059614 5.016741 2.279994\n-0.018772 -0.008932 11.623816\nK Bi\n5 4\ndirect\n0.747696 0.747696 0.667452 K\n0.255009 0.255009 0.335079 K\n0.408565 0.408565 0.887678 K\n0.593924 0.593924 0.114759 K\n0.501865 0.501865 0.500913 K\n0.048519 0.048519 0.668865 Bi\n0.953936 0.953936 0.333718 Bi\n0.115575 0.115576 0.893210 Bi\n0.886908 0.886908 0.109325 Bi\n",
"nsites": 9,
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{
"id": "jvasp-16641",
"created_at": "2022-09-04T14:38:17.356097Z",
"updated_at": "2022-09-04T14:38:17.356115Z",
"structure_string": "Ta2 Sb4\n1.0\n3.596260 0.000000 0.908874\n1.637275 5.147930 1.090917\n0.013096 0.000309 7.517511\nTa Sb\n2 4\ndirect\n0.849228 0.613142 0.688400 Ta\n0.150771 0.386858 0.311600 Ta\n0.148403 0.738661 0.964531 Sb\n0.851596 0.261339 0.035469 Sb\n0.405765 0.801060 0.387408 Sb\n0.594235 0.198940 0.612592 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ta",
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],
"chemical_system": "Sb-Ta",
"density": 10.133506138526272,
"density_atomic": 0.04313075494401485,
"volume": 139.11187058488076,
"volume_molar": 13.962521100817591,
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"formula_reduced": "TaSb2",
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"spacegroup": 12
},
{
"id": "jvasp-9218",
"created_at": "2022-09-04T14:38:17.238995Z",
"updated_at": "2022-09-04T14:38:17.239014Z",
"structure_string": "Mg4 Sn4 O8\n1.0\n3.326649 -0.245740 -0.456612\n1.027042 10.311013 1.648507\n-0.368088 2.765683 8.070204\nMg Sn O\n4 4 8\ndirect\n0.821031 0.860949 0.115438 Mg\n0.195216 0.111563 0.865370 Mg\n0.125327 0.902492 0.723972 Mg\n0.890870 0.070025 0.256843 Mg\n0.314913 0.609104 0.099214 Sn\n0.531944 0.719668 0.533097 Sn\n0.484278 0.252850 0.447713 Sn\n0.701343 0.363399 0.881600 Sn\n0.138869 0.330281 0.753825 O\n0.410265 0.143962 0.297879 O\n0.605927 0.828562 0.682926 O\n0.877385 0.642237 0.226977 O\n0.763501 0.096384 0.003134 O\n-0.052503 0.853500 0.365487 O\n0.252748 0.876147 0.977672 O\n0.068718 0.119018 0.615319 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 4.4572182744148,
"density_atomic": 0.061348295633478635,
"volume": 260.80594146561054,
"volume_molar": 9.816313065938923,
"formula_full": "Mg4 Sn4 O8",
"formula_reduced": "MgSnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-106317",
"created_at": "2022-09-04T14:38:17.304170Z",
"updated_at": "2022-09-04T14:38:17.304188Z",
"structure_string": "Zr4 Se6\n1.0\n6.448884 0.002760 1.063642\n-3.496263 5.418880 1.063642\n0.004812 0.008836 6.653132\nZr Se\n4 6\ndirect\n0.171452 0.828549 0.499999 Zr\n0.500000 0.500000 0.500000 Zr\n0.828548 0.171452 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.259112 0.259112 0.244273 Se\n0.578700 0.920846 0.234226 Se\n0.920845 0.578700 0.234226 Se\n0.079154 0.421300 0.765773 Se\n0.421299 0.079155 0.765773 Se\n0.740888 0.740889 0.755726 Se\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Zr",
"Se"
],
"chemical_system": "Se-Zr",
"density": 5.991273989875061,
"density_atomic": 0.04302156702059367,
"volume": 232.44155646894905,
"volume_molar": 13.997957715294996,
"formula_full": "Zr4 Se6",
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"formula_anonymous": "A2B3",
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},
{
"id": "jvasp-106288",
"created_at": "2022-09-04T14:38:17.372500Z",
"updated_at": "2022-09-04T14:38:17.372522Z",
"structure_string": "Tb4 Cl6\n1.0\n6.897742 -0.039644 3.619681\n5.848607 3.657075 3.619681\n-0.176031 -0.049958 10.087814\nTb Cl\n4 6\ndirect\n0.911204 0.911207 0.447284 Tb\n0.088795 0.088795 0.552716 Tb\n0.637864 0.637866 0.206563 Tb\n0.362135 0.362136 0.793436 Tb\n0.842602 0.842605 0.012294 Cl\n0.157397 0.157397 0.987705 Cl\n0.729815 0.729818 0.382170 Cl\n0.270184 0.270184 0.617829 Cl\n0.451607 0.451609 0.230125 Cl\n0.548392 0.548393 0.769874 Cl\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tb",
"Cl"
],
"chemical_system": "Cl-Tb",
"density": 5.432068069312723,
"density_atomic": 0.038557202419708295,
"volume": 259.3549161359424,
"volume_molar": 15.618718117686404,
"formula_full": "Tb4 Cl6",
"formula_reduced": "Tb2Cl3",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.499646,
"spacegroup": 12
},
{
"id": "jvasp-22127",
"created_at": "2022-09-04T14:38:17.813422Z",
"updated_at": "2022-09-04T14:38:17.813441Z",
"structure_string": "Na1 Zr2 Zn1 F11\n1.0\n5.325843 0.013108 2.019990\n1.014824 5.228280 2.019990\n0.001701 0.001406 7.829418\nNa Zr Zn F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.506284 0.506286 0.764143 Zr\n0.493714 0.493716 0.235858 Zr\n-0.000000 0.000000 0.500000 Zn\n0.813829 0.222529 0.687457 F\n0.777471 0.186171 0.312543 F\n0.186170 0.777472 0.312543 F\n0.222527 0.813830 0.687457 F\n0.499999 0.500001 0.500000 F\n0.328040 0.671960 0.000000 F\n0.671959 0.328041 0.000000 F\n0.246249 0.246249 0.347865 F\n0.753750 0.753752 0.652135 F\n0.266767 0.266769 0.891484 F\n0.733231 0.733233 0.108516 F\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Zr",
"Zn",
"F"
],
"chemical_system": "F-Na-Zn-Zr",
"density": 3.6570149962121916,
"density_atomic": 0.06884655687047495,
"volume": 217.87581953038517,
"volume_molar": 8.747192356082243,
"formula_full": "Na1 Zr2 Zn1 F11",
"formula_reduced": "NaZr2ZnF11",
"formula_anonymous": "ABC2D11",
"energy_above_hull": 0.1567741005000005,
"spacegroup": 12
},
{
"id": "jvasp-22684",
"created_at": "2022-09-04T14:38:17.713389Z",
"updated_at": "2022-09-04T14:38:17.713412Z",
"structure_string": "Sc4 S6\n1.0\n3.132831 0.000081 5.515837\n-0.026612 5.521603 18.218359\n-0.017677 0.000208 12.145654\nSc S\n4 6\ndirect\n0.001796 0.003225 0.995174 Sc\n0.001795 0.333586 0.999608 Sc\n0.001777 0.668411 0.997365 Sc\n0.501807 0.668403 0.497384 Sc\n0.260663 0.994623 0.256923 S\n0.260614 0.342195 0.235594 S\n0.237342 0.668434 0.256553 S\n0.742990 0.342215 0.737770 S\n0.766234 0.668378 0.738228 S\n0.743034 0.994596 0.759176 S\n",
"nsites": 10,
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"elements": [
"Sc",
"S"
],
"chemical_system": "S-Sc",
"density": 2.9344818605135345,
"density_atomic": 0.04747774006337944,
"volume": 210.62502104461385,
"volume_molar": 12.684135243086269,
"formula_full": "Sc4 S6",
"formula_reduced": "Sc2S3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.9039481,
"spacegroup": 12
},
{
"id": "jvasp-109290",
"created_at": "2022-09-04T14:38:17.980435Z",
"updated_at": "2022-09-04T14:38:17.980465Z",
"structure_string": "Mg5 Pt1\n1.0\n5.152617 -0.176699 1.653709\n3.990263 3.264734 1.653709\n-0.003304 -0.001116 6.635272\nMg Pt\n5 1\ndirect\n0.659404 0.659400 0.694608 Mg\n0.000001 -0.000001 0.500000 Mg\n0.340599 0.340598 0.305392 Mg\n0.650518 0.650516 0.149273 Mg\n0.349485 0.349481 0.850727 Mg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.5198896112803215,
"density_atomic": 0.05158301526778751,
"volume": 116.3173569604581,
"volume_molar": 11.674658274117407,
"formula_full": "Mg5 Pt1",
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"formula_anonymous": "AB5",
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"spacegroup": 12
},
{
"id": "jvasp-57126",
"created_at": "2022-09-04T14:38:17.959887Z",
"updated_at": "2022-09-04T14:38:17.959917Z",
"structure_string": "Ta4 F20\n1.0\n4.952666 -0.045752 -0.369131\n-0.866645 7.893702 -3.353128\n-0.047370 -0.019064 8.619888\nTa F\n4 20\ndirect\n0.500000 0.795595 0.204405 Ta\n0.759148 0.738550 0.738550 Ta\n0.240852 0.261450 0.261450 Ta\n0.500000 0.204406 0.795595 Ta\n0.858739 0.726827 0.531646 F\n0.920988 0.128015 0.128015 F\n0.373455 0.411396 0.831238 F\n0.379322 0.218564 0.026812 F\n0.158309 0.699912 0.074255 F\n0.620678 0.781436 0.973188 F\n0.373455 0.831237 0.411396 F\n0.626545 0.588604 0.168763 F\n0.841691 0.925745 0.300088 F\n0.620678 0.973188 0.781436 F\n0.841691 0.300088 0.925745 F\n0.079012 0.871985 0.871985 F\n0.858739 0.531647 0.726827 F\n0.390768 0.651257 0.651256 F\n0.379322 0.026813 0.218564 F\n0.141261 0.468354 0.273173 F\n0.609232 0.348744 0.348744 F\n0.141261 0.273173 0.468354 F\n0.626545 0.168763 0.588604 F\n0.158309 0.074256 0.699912 F\n",
"nsites": 24,
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"elements": [
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"density": 5.451889317036655,
"density_atomic": 0.07138955699210901,
"volume": 336.1836242050475,
"volume_molar": 8.43560460904058,
"formula_full": "Ta4 F20",
"formula_reduced": "TaF5",
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"spacegroup": 12
},
{
"id": "jvasp-110175",
"created_at": "2022-09-04T14:38:18.251351Z",
"updated_at": "2022-09-04T14:38:18.251380Z",
"structure_string": "Sm2 Ge2 Pd2\n1.0\n4.464269 0.010875 3.540284\n2.272865 3.842382 3.540284\n-0.002581 -0.001476 7.232571\nSm Ge Pd\n2 2 2\ndirect\n0.544519 0.544517 0.694447 Sm\n0.455483 0.455482 0.305551 Sm\n0.841356 0.841356 0.100997 Ge\n0.158645 0.158644 0.899001 Ge\n0.178070 0.178070 0.276686 Pd\n0.821931 0.821930 0.723312 Pd\n",
"nsites": 6,
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],
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"volume": 123.93106856072397,
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"formula_full": "Sm2 Ge2 Pd2",
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"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-44129",
"created_at": "2022-09-04T14:38:18.350828Z",
"updated_at": "2022-09-04T14:38:18.350840Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.875181 4.433899 0.125863\n-4.875181 4.433899 -0.125863\n-0.453923 0.000000 5.657498\nLi Mn F\n4 4 12\ndirect\n0.334026 0.665974 0.910056 Li\n0.330188 0.330188 0.500000 Li\n0.669813 0.669812 0.500000 Li\n0.665975 0.334026 0.089944 Li\n0.233191 0.766810 0.337147 Mn\n0.187870 0.187870 0.000000 Mn\n0.812131 0.812131 0.000000 Mn\n0.766810 0.233190 0.662854 Mn\n0.921791 0.718146 0.338240 F\n0.281855 0.078209 0.338240 F\n0.474364 0.228045 0.848795 F\n0.771955 0.525637 0.848795 F\n0.228045 0.474363 0.151206 F\n0.379008 0.620992 0.606172 F\n0.078210 0.281854 0.661761 F\n0.718146 0.921791 0.661761 F\n0.620993 0.379008 0.393828 F\n0.140438 0.859562 0.946681 F\n0.525637 0.771955 0.151206 F\n0.859563 0.140438 0.053320 F\n",
"nsites": 20,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.221567837432547,
"density_atomic": 0.08160192068877155,
"volume": 245.09227026995708,
"volume_molar": 7.379900753768224,
"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.426671617775862,
"spacegroup": 12
}
]
}