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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=211",
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"results": [
{
"id": "jvasp-49939",
"created_at": "2022-09-04T14:37:52.308173Z",
"updated_at": "2022-09-04T14:37:52.308191Z",
"structure_string": "Hf8 N8 O4\n1.0\n5.402064 -0.002886 0.001207\n0.006363 6.449631 0.000894\n0.038930 1.602346 6.797330\nHf N O\n8 8 4\ndirect\n0.712248 0.870702 0.151123 Hf\n0.702073 0.371072 0.152654 Hf\n0.197625 0.322644 0.346692 Hf\n0.214523 0.821795 0.343084 Hf\n0.770054 0.504921 0.609978 Hf\n0.765804 0.008078 0.606012 Hf\n0.309979 0.692758 0.867774 Hf\n0.275316 0.184919 0.894895 Hf\n0.546023 0.431768 0.866851 N\n0.548624 0.952781 0.865011 N\n0.042719 0.247890 0.637756 N\n0.522490 0.773995 0.528230 N\n0.422717 0.108466 0.193755 N\n0.925902 0.582916 0.312261 N\n0.428895 0.616309 0.179746 N\n0.924712 0.079900 0.308005 N\n0.057904 0.901464 -0.001421 O\n0.553215 0.288438 0.490397 O\n0.025060 0.748551 0.644765 O\n0.054105 0.414399 0.002430 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
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"density": 11.24675438660224,
"density_atomic": 0.08445231190269753,
"volume": 236.82004138670797,
"volume_molar": 7.130818120098906,
"formula_full": "Hf8 N8 O4",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.5643432,
"spacegroup": 1
},
{
"id": "jvasp-101610",
"created_at": "2022-09-04T14:36:56.161954Z",
"updated_at": "2022-09-04T14:36:56.161973Z",
"structure_string": "Ta1 Ti3\n1.0\n3.663700 -0.094244 -3.559188\n-0.719572 3.593577 -3.559188\n0.079291 0.094244 5.107272\nTa Ti\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500001 0.000001 Ti\n",
"nsites": 4,
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"elements": [
"Ta",
"Ti"
],
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"density": 7.7648404944885785,
"density_atomic": 0.05763195048205721,
"volume": 69.405945253325,
"volume_molar": 10.449309297409426,
"formula_full": "Ta1 Ti3",
"formula_reduced": "TaTi3",
"formula_anonymous": "AB3",
"energy_above_hull": 4.56432605,
"spacegroup": 139
},
{
"id": "jvasp-112118",
"created_at": "2022-09-04T14:38:42.728773Z",
"updated_at": "2022-09-04T14:38:42.728807Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.983606 0.101715 0.447062\n1.088914 4.288569 0.573912\n0.230135 -0.074990 15.660498\nCd H C O\n1 18 11 4\ndirect\n0.042472 0.940553 0.144939 Cd\n0.907798 0.670362 0.485841 H\n0.183625 0.216676 0.397842 H\n0.933116 0.283720 0.883779 H\n0.213563 0.363004 0.741124 H\n0.100165 0.728307 0.679572 H\n0.950822 0.109023 0.548441 H\n0.322429 0.107114 0.597956 H\n0.313136 0.637461 0.523623 H\n0.536042 0.290224 0.845530 H\n0.211054 0.719369 0.937506 H\n0.608494 0.760359 0.964456 H\n0.495693 0.831607 0.770662 H\n0.866518 0.839814 0.818958 H\n0.720862 0.217998 0.688502 H\n0.609144 0.583328 0.626998 H\n0.166225 0.771427 0.333984 H\n0.570148 0.732199 0.370562 H\n0.591848 0.178717 0.435702 H\n0.484078 0.356692 0.027112 C\n0.482052 0.588843 0.947400 C\n0.680177 0.440009 0.866365 C\n0.745989 0.682704 0.792558 C\n0.991556 0.543783 0.715423 C\n0.343349 0.349017 0.420623 C\n0.075397 0.261423 0.575624 C\n0.155660 0.500059 0.502286 C\n0.410964 0.596051 0.348803 C\n0.605106 0.481121 0.264563 C\n0.830630 0.401799 0.652638 C\n0.236181 0.416809 0.088013 O\n0.575002 0.683436 0.196911 O\n0.800367 0.203442 0.264465 O\n0.736866 0.107466 0.030218 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0429912142632394,
"density_atomic": 0.12805251217473165,
"volume": 265.51607166914414,
"volume_molar": 4.7028681106877475,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.563966580882353,
"spacegroup": 1
},
{
"id": "jvasp-101965",
"created_at": "2022-09-04T14:36:59.406905Z",
"updated_at": "2022-09-04T14:36:59.406931Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n4.076932 -0.062235 -0.245048\n-1.131116 4.152269 -0.270901\n-0.220572 -0.026474 15.629449\nCd H C O\n1 18 11 4\ndirect\n0.673604 0.245222 0.146969 Cd\n0.694081 0.901790 0.544742 H\n0.557574 0.042704 0.407184 H\n0.632517 0.862870 0.889798 H\n0.776797 0.832086 0.694337 H\n0.377126 0.780034 0.735292 H\n0.099974 0.699567 0.588233 H\n0.046041 0.334975 0.525236 H\n0.636704 0.540039 0.479941 H\n0.047435 0.937752 0.855712 H\n0.157808 0.491767 0.936269 H\n0.726583 0.375465 0.962123 H\n0.878862 0.380095 0.776225 H\n0.469510 0.307247 0.812691 H\n0.569362 0.264845 0.620796 H\n0.179687 0.213454 0.666598 H\n0.191499 0.364260 0.362569 H\n0.909343 0.593874 0.339660 H\n0.166918 0.975684 0.453123 H\n0.040242 0.816483 0.029635 C\n0.938173 0.581749 0.949865 C\n0.828106 0.744670 0.871999 C\n0.684617 0.500378 0.794044 C\n0.560250 0.648808 0.715845 C\n0.351203 0.853962 0.430071 C\n0.238638 0.531987 0.564062 C\n0.500193 0.707177 0.505575 C\n0.182792 0.611804 0.352237 C\n0.338606 0.691889 0.267685 C\n0.387930 0.395337 0.641456 C\n0.301982 0.057589 0.028706 O\n0.242601 0.473049 0.203546 O\n0.558254 0.960631 0.264265 O\n0.854486 0.772336 0.093284 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.060824388255375,
"density_atomic": 0.12917027651644744,
"volume": 263.2184502265947,
"volume_molar": 4.662172229098845,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
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},
{
"id": "jvasp-101964",
"created_at": "2022-09-04T14:36:58.793554Z",
"updated_at": "2022-09-04T14:36:58.793584Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.823671 -0.080745 0.006662\n-0.766658 4.230354 -0.835623\n-0.123010 -0.149879 16.232542\nCd H C O\n1 18 11 4\ndirect\n0.249253 0.301960 0.151192 Cd\n0.176756 0.927612 0.477423 H\n0.145911 0.329152 0.388105 H\n0.425430 0.783553 0.893245 H\n0.626900 0.657977 0.703146 H\n0.189321 0.662061 0.736234 H\n0.391258 0.508311 0.546105 H\n0.958340 0.523931 0.581000 H\n0.745945 0.950341 0.511917 H\n0.865460 0.771492 0.861886 H\n0.850876 0.292956 0.929772 H\n0.420284 0.311533 0.961512 H\n0.657099 0.213337 0.779413 H\n0.220233 0.217747 0.812013 H\n0.429697 0.084903 0.628342 H\n0.993342 0.090366 0.661408 H\n0.895545 0.755563 0.323865 H\n0.480482 0.786950 0.366528 H\n0.727429 0.378272 0.427229 H\n0.833937 0.667390 0.030679 C\n0.670952 0.461989 0.947937 C\n0.612638 0.622417 0.875174 C\n0.465884 0.372340 0.796471 C\n0.382868 0.505089 0.719946 C\n0.900989 0.202813 0.412000 C\n0.147694 0.362443 0.565442 C\n0.990552 0.092500 0.491868 C\n0.718561 0.924800 0.343191 C\n0.604321 0.015480 0.263749 C\n0.236251 0.242578 0.643814 C\n0.036377 0.935679 0.031475 O\n0.334040 0.844983 0.219332 O\n0.767599 0.272236 0.243193 O\n0.774581 0.548238 0.096623 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.077693173060795,
"density_atomic": 0.13022759397165146,
"volume": 261.08138039777714,
"volume_molar": 4.624320066383879,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.563881875,
"spacegroup": 1
},
{
"id": "jvasp-112198",
"created_at": "2022-09-04T14:38:45.860663Z",
"updated_at": "2022-09-04T14:38:45.860694Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n4.000849 0.118352 0.445355\n0.911535 4.274517 -0.023115\n0.243435 0.034808 15.564686\nCd H C O\n1 18 11 4\ndirect\n0.967331 0.794038 0.839226 Cd\n0.637453 0.732389 0.532572 H\n0.124215 0.314552 0.565842 H\n0.049879 0.147475 0.103140 H\n0.160723 0.128744 0.300470 H\n0.757455 0.180142 0.262611 H\n0.844988 0.192474 0.460276 H\n0.449897 0.240501 0.418685 H\n0.255250 0.787832 0.485001 H\n0.460328 0.098550 0.137621 H\n0.524022 0.604388 0.067423 H\n0.111898 0.663618 0.035743 H\n0.255240 0.612888 0.222672 H\n0.849705 0.667831 0.186446 H\n0.961276 0.659658 0.377616 H\n0.561758 0.713998 0.338217 H\n0.712022 0.083187 0.614683 H\n0.664635 0.436709 0.675015 H\n0.093255 0.656221 0.629214 H\n0.499255 0.311384 0.963019 C\n0.335274 0.478739 0.048634 C\n0.233003 0.276690 0.122972 C\n0.069279 0.484577 0.203592 C\n0.943034 0.309188 0.281383 C\n0.276909 0.466094 0.589776 C\n0.633658 0.370860 0.437846 C\n0.453173 0.607021 0.511576 C\n0.522163 0.280569 0.649192 C\n0.345354 0.153301 0.727706 C\n0.774677 0.531769 0.358807 C\n0.710534 0.040960 0.964428 O\n0.054110 0.306106 0.765368 O\n0.485669 0.881421 0.755013 O\n0.436755 0.451508 0.893120 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0542826184098466,
"density_atomic": 0.12876024535383623,
"volume": 264.05665744552743,
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"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.563826580882353,
"spacegroup": 1
},
{
"id": "jvasp-103984",
"created_at": "2022-09-04T14:36:41.716880Z",
"updated_at": "2022-09-04T14:36:41.716894Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.877107 -0.088910 -0.149382\n-1.049207 4.187528 -0.041365\n-0.426182 -0.059397 16.452567\nCd H C O\n1 18 11 4\ndirect\n0.636814 0.218872 0.142900 Cd\n0.562534 0.404951 0.486317 H\n0.575524 0.897323 0.407834 H\n0.628532 0.933132 0.888352 H\n0.897432 0.985896 0.712872 H\n0.446561 0.904985 0.735984 H\n0.714413 0.947433 0.560448 H\n0.263223 0.875458 0.582795 H\n0.109217 0.354514 0.504198 H\n0.083057 0.019633 0.867190 H\n0.150987 0.535259 0.941830 H\n0.689007 0.425607 0.959357 H\n0.956711 0.494469 0.787793 H\n0.504211 0.408174 0.809798 H\n0.760456 0.454823 0.635881 H\n0.309086 0.378029 0.658280 H\n0.306661 0.292611 0.346747 H\n0.906234 0.399980 0.336258 H\n0.126094 0.866606 0.426258 H\n0.005641 0.837161 0.028052 C\n0.919687 0.630389 0.950992 C\n0.844808 0.821113 0.876396 C\n0.740724 0.607862 0.799367 C\n0.659598 0.788603 0.723986 C\n0.318109 0.723879 0.417708 C\n0.472778 0.754052 0.571484 C\n0.361144 0.538394 0.495002 C\n0.198056 0.503614 0.342190 C\n0.314264 0.646533 0.261142 C\n0.548821 0.573593 0.647347 C\n0.267726 0.088497 0.028788 O\n0.211809 0.461165 0.196994 O\n0.520013 0.926973 0.259183 O\n0.809799 0.761184 0.088694 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 2.044703051956257,
"density_atomic": 0.12815980833709198,
"volume": 265.2937800169894,
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"formula_full": "Cd1 H18 C11 O4",
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"formula_anonymous": "AB4C11D18",
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},
{
"id": "jvasp-112184",
"created_at": "2022-09-04T14:38:45.246007Z",
"updated_at": "2022-09-04T14:38:45.246038Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.819669 0.064400 0.186068\n0.762545 4.297714 0.307606\n0.176794 0.019628 15.959239\nCd H C O\n1 18 11 4\ndirect\n0.121267 0.085517 0.853915 Cd\n0.715342 0.369603 0.482329 H\n0.507913 0.844469 0.564669 H\n0.648126 0.884868 0.130242 H\n-0.016344 0.898675 0.249246 H\n0.416396 0.877176 0.283955 H\n0.747502 0.890322 0.406166 H\n0.184509 0.860366 0.439142 H\n0.151355 0.341179 0.514965 H\n0.229038 0.878692 0.091322 H\n0.472665 0.369519 0.026937 H\n0.888590 0.355288 0.069093 H\n0.193259 0.388011 0.180239 H\n0.623994 0.373113 0.214674 H\n0.942013 0.393200 0.331250 H\n0.377826 0.364173 0.364272 H\n0.521062 0.298345 0.632489 H\n0.950454 0.285795 0.664513 H\n0.946979 0.825096 0.596108 H\n0.766567 0.687910 0.966566 C\n0.651770 0.517148 0.046035 C\n0.472293 0.727159 0.114998 C\n0.381107 0.536247 0.194759 C\n0.225816 0.732983 0.268425 C\n0.759777 0.682708 0.578035 C\n0.990439 0.720785 0.422896 C\n0.906648 0.510803 0.499396 C\n0.700552 0.448755 0.650760 C\n0.536331 0.571974 0.733386 C\n0.136173 0.534046 0.346742 C\n0.603779 0.965980 0.946079 O\n0.594868 0.387088 0.799611 O\n0.333637 0.839659 0.733817 O\n0.037422 0.562211 0.922152 O\n",
"nsites": 34,
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"C",
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],
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"density_atomic": 0.13024698199228865,
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"formula_full": "Cd1 H18 C11 O4",
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"formula_anonymous": "AB4C11D18",
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},
{
"id": "jvasp-107537",
"created_at": "2022-09-04T14:37:01.380085Z",
"updated_at": "2022-09-04T14:37:01.380102Z",
"structure_string": "Nb1 W1\n1.0\n2.799860 0.001989 0.000000\n-0.929858 2.640944 0.000000\n0.000000 -0.000000 4.607256\nNb W\n1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.499999 0.500000 W\n",
"nsites": 2,
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"elements": [
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],
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"density": 13.486044225641612,
"density_atomic": 0.05869262438082486,
"volume": 34.07583186301359,
"volume_molar": 10.260472799658045,
"formula_full": "Nb1 W1",
"formula_reduced": "NbW",
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"energy_above_hull": 4.563479699999999,
"spacegroup": 65
},
{
"id": "jvasp-109211",
"created_at": "2022-09-04T14:37:57.198371Z",
"updated_at": "2022-09-04T14:37:57.198401Z",
"structure_string": "Cr2 S1 N2\n1.0\n3.257707 0.009935 0.001559\n-1.635693 2.815278 0.000000\n-0.004496 -0.002612 6.093474\nCr S N\n2 1 2\ndirect\n0.666744 0.333374 0.696484 Cr\n0.333258 0.666629 0.303516 Cr\n0.000000 0.000000 0.000000 S\n0.666885 0.333444 0.369502 N\n0.333117 0.666560 0.630497 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.866453171498441,
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"volume": 55.98443699738973,
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"formula_full": "Cr2 S1 N2",
"formula_reduced": "Cr2SN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-75482",
"created_at": "2022-09-04T14:35:54.666136Z",
"updated_at": "2022-09-04T14:35:54.666151Z",
"structure_string": "Cu1 As1 W2\n1.0\n-0.000000 3.132619 3.132619\n3.132619 0.000000 3.132619\n3.132619 3.132619 -0.000000\nCu As W\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 W\n0.250000 0.250000 0.250000 W\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.06505898187211025,
"volume": 61.482671337571865,
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"formula_full": "Cu1 As1 W2",
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"spacegroup": 216
},
{
"id": "jvasp-99828",
"created_at": "2022-09-04T14:36:39.618024Z",
"updated_at": "2022-09-04T14:36:39.618048Z",
"structure_string": "Np1 Sc1 Ru2\n1.0\n4.025087 0.000000 2.323886\n1.341696 3.794889 2.323886\n0.000000 0.000000 4.647770\nNp Sc Ru\n1 1 2\ndirect\n0.500001 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Ru\n0.750001 0.750000 0.750001 Ru\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Np-Ru-Sc",
"density": 11.3230007244634,
"density_atomic": 0.05634313574774837,
"volume": 70.99356375740679,
"volume_molar": 10.688330850028455,
"formula_full": "Np1 Sc1 Ru2",
"formula_reduced": "NpScRu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.5623040625,
"spacegroup": 225
}
]
}