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{
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"results": [
{
"id": "jvasp-112105",
"created_at": "2022-09-04T14:38:44.553347Z",
"updated_at": "2022-09-04T14:38:44.553375Z",
"structure_string": "Sn1 H14 C8 O6\n1.0\n5.232450 0.055293 -0.039729\n-0.380411 5.460621 -1.803360\n0.175931 -0.262598 9.186663\nSn H C O\n1 14 8 6\ndirect\n0.265714 0.332244 0.680772 Sn\n0.944842 0.310292 0.485309 H\n0.878873 0.377251 0.837346 H\n0.896820 0.424196 0.097039 H\n0.777715 0.859269 0.263559 H\n0.069357 0.767354 0.313820 H\n0.924192 0.809791 0.560749 H\n0.863653 0.335026 0.261271 H\n0.650863 0.074950 0.905932 H\n0.760940 0.928095 0.028768 H\n0.406959 0.065254 0.210104 H\n0.218208 0.120409 0.068128 H\n0.396275 0.498296 0.281947 H\n0.446947 0.501153 0.092306 H\n0.652506 0.615768 0.487035 H\n0.503770 0.412110 0.175112 C\n0.414203 0.137388 0.113421 C\n0.584656 0.977022 0.985011 C\n0.763444 0.777398 0.478375 C\n0.861146 0.729335 0.311646 C\n0.599848 0.993884 0.541532 C\n0.449787 0.746737 0.880615 C\n0.792802 0.462567 0.206830 C\n0.628157 0.191559 0.510101 O\n-0.007034 0.238663 0.806107 O\n0.130099 0.356797 0.487671 O\n0.580878 0.549127 0.815501 O\n0.215722 0.731309 0.844473 O\n0.416817 0.979319 0.636067 O\n",
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"volume": 260.2172684581061,
"volume_molar": 5.403672478749734,
"formula_full": "Sn1 H14 C8 O6",
"formula_reduced": "SnH14(C4O3)2",
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{
"id": "jvasp-113092",
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"updated_at": "2022-09-04T14:38:44.506715Z",
"structure_string": "La6 Mg1 Ge2 S14\n1.0\n10.379257 0.000000 0.000000\n-5.189628 8.988700 0.000000\n-0.000000 -0.000000 5.836360\nLa Mg Ge S\n6 1 2 14\ndirect\n0.564625 0.024050 0.246237 La\n0.975950 0.540575 0.246237 La\n0.459425 0.435375 0.246237 La\n0.103698 0.309666 0.754758 La\n0.690334 0.794033 0.754758 La\n0.205967 0.896301 0.754758 La\n0.333333 0.666667 0.487279 Mg\n0.666667 0.333333 0.827449 Ge\n0.000000 0.000000 0.337338 Ge\n0.173681 0.421261 0.247118 S\n0.421660 0.509208 0.724688 S\n0.087549 0.578340 0.724688 S\n0.490792 0.912451 0.724688 S\n0.000000 0.000000 0.959893 S\n0.666667 0.333333 0.451028 S\n0.747714 0.561044 0.979333 S\n0.854055 0.082383 0.486170 S\n0.228328 0.145946 0.486170 S\n0.578739 0.752419 0.247118 S\n0.813330 0.252286 0.979333 S\n0.438956 0.186670 0.979333 S\n0.917618 0.771672 0.486170 S\n0.247581 0.826319 0.247118 S\n",
"nsites": 23,
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"elements": [
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"Ge",
"S"
],
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"density": 4.427809220000142,
"density_atomic": 0.042239873810054424,
"volume": 544.5092024523349,
"volume_molar": 14.257004618623036,
"formula_full": "La6 Mg1 Ge2 S14",
"formula_reduced": "La6Mg(GeS7)2",
"formula_anonymous": "AB2C6D14",
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"spacegroup": 143
},
{
"id": "jvasp-110599",
"created_at": "2022-09-04T14:38:38.560144Z",
"updated_at": "2022-09-04T14:38:38.560169Z",
"structure_string": "Cr2 S2 Br1 Cl1\n1.0\n3.495095 0.000000 0.000000\n0.000000 4.747057 0.000000\n0.000000 0.000000 7.663504\nCr S Br Cl\n2 2 1 1\ndirect\n0.000000 0.500000 0.129943 Cr\n0.500001 0.000000 0.862168 Cr\n0.500001 0.500000 0.918304 S\n0.000000 0.000000 0.074748 S\n0.500001 0.500000 0.363759 Br\n0.000000 0.000000 0.651078 Cl\n",
"nsites": 6,
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"elements": [
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"Br",
"Cl"
],
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"density": 3.702196588043587,
"density_atomic": 0.04718896267964974,
"volume": 127.14837663908858,
"volume_molar": 12.761757025434784,
"formula_full": "Cr2 S2 Br1 Cl1",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 25
},
{
"id": "jvasp-120610",
"created_at": "2022-09-04T14:38:47.743198Z",
"updated_at": "2022-09-04T14:38:47.743221Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.648586 0.000716 1.589415\n0.324983 4.707778 1.616331\n0.030236 0.004018 7.504356\nLi Mn Co O\n6 2 2 10\ndirect\n0.299855 0.509069 0.893226 Li\n0.489009 0.502548 0.498492 Li\n0.916645 0.510182 0.687845 Li\n0.106025 0.483196 0.313354 Li\n0.692184 0.496040 0.106866 Li\n0.204894 0.999261 0.591519 Li\n-0.000476 0.000592 0.999781 Mn\n0.604393 0.001937 0.790884 Mn\n0.798162 -0.001257 0.403224 Co\n0.398853 -0.001195 0.202029 Co\n0.343760 0.776849 0.040871 O\n0.050980 0.218008 0.158504 O\n0.251055 0.229931 0.769191 O\n0.657779 0.223273 0.952987 O\n0.827722 0.230101 0.557350 O\n0.464667 0.224141 0.342776 O\n0.567143 0.771157 0.650988 O\n0.747452 0.781347 0.245257 O\n0.147713 0.771451 0.433493 O\n0.932198 0.773382 0.861358 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.348313367096821,
"density_atomic": 0.1219712326143162,
"volume": 163.97309079626805,
"volume_molar": 4.937345168136933,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 1
},
{
"id": "jvasp-112860",
"created_at": "2022-09-04T14:38:44.967265Z",
"updated_at": "2022-09-04T14:38:44.967292Z",
"structure_string": "Zn2 Si4 Sn2 O12\n1.0\n6.627786 0.093817 1.602487\n0.173352 6.626183 1.602487\n-0.187077 -0.184846 5.381717\nZn Si Sn O\n2 4 2 12\ndirect\n0.602398 0.397602 0.250001 Zn\n0.397602 0.602397 0.750001 Zn\n0.871317 0.690901 0.776314 Si\n0.309099 0.128683 0.723689 Si\n0.690901 0.871317 0.276313 Si\n0.128683 0.309099 0.223688 Si\n0.786358 0.213641 0.750001 Sn\n0.213641 0.786358 0.250001 Sn\n0.898943 0.390137 0.307905 O\n0.609863 0.101057 0.192097 O\n0.522078 0.699240 0.358545 O\n0.300759 0.477922 0.141456 O\n0.477922 0.300759 0.641457 O\n0.149893 0.187374 0.981352 O\n0.850107 0.812626 0.018651 O\n0.187374 0.149893 0.481351 O\n0.101057 0.609862 0.692097 O\n0.812626 0.850106 0.518651 O\n0.699241 0.522077 0.858546 O\n0.390137 0.898942 0.807905 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.650931134056854,
"density_atomic": 0.08328782241576219,
"volume": 240.13114306389897,
"volume_molar": 7.230517721952486,
"formula_full": "Zn2 Si4 Sn2 O12",
"formula_reduced": "ZnSi2SnO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-112059",
"created_at": "2022-09-04T14:38:44.075399Z",
"updated_at": "2022-09-04T14:38:44.075427Z",
"structure_string": "Sn1 H10 C10 O4\n1.0\n4.876414 -0.067708 0.969386\n1.421299 5.840795 0.812075\n-0.039140 0.120080 8.971974\nSn H C O\n1 10 10 4\ndirect\n0.097238 0.297677 0.217031 Sn\n0.544275 0.118128 0.021500 H\n0.502520 0.913314 0.182124 H\n0.020867 0.737224 0.268591 H\n0.282823 0.949110 0.037983 H\n0.379002 0.584061 0.263154 H\n0.126253 0.548794 0.433945 H\n0.514333 0.809151 0.428894 H\n0.405998 0.462749 0.593676 H\n0.585587 0.349829 0.839018 H\n0.998189 0.912501 0.752069 H\n0.859720 0.819855 0.719740 C\n0.791723 0.629844 0.814501 C\n0.913510 0.554371 0.957354 C\n0.629240 0.501724 0.767716 C\n0.528659 0.565948 0.629601 C\n0.392636 0.034315 0.099074 C\n0.758791 0.884761 0.580794 C\n0.874358 0.057436 0.468910 C\n0.159785 0.581070 0.310013 C\n0.588859 0.758801 0.537528 C\n0.764827 0.134240 0.344034 O\n0.804982 0.404355 0.057337 O\n0.092905 0.116696 0.484477 O\n0.119007 0.622616 0.980175 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.09753506974031695,
"volume": 256.318061457909,
"volume_molar": 6.174333781719436,
"formula_full": "Sn1 H10 C10 O4",
"formula_reduced": "SnH10(C5O2)2",
"formula_anonymous": "AB4C10D10",
"energy_above_hull": 4.898425028,
"spacegroup": 1
},
{
"id": "jvasp-119174",
"created_at": "2022-09-04T14:38:44.543023Z",
"updated_at": "2022-09-04T14:38:44.543057Z",
"structure_string": "La3 Y1 Sc4 O12\n1.0\n8.068653 -0.000000 0.000000\n0.000000 5.625440 0.015429\n-0.000000 -0.009880 5.807063\nLa Y Sc O\n3 1 4 12\ndirect\n-0.000000 0.990193 0.048873 La\n0.500000 0.489470 0.455979 La\n0.500000 0.014026 0.948943 La\n-0.000000 0.519041 0.559993 Y\n0.246735 0.498786 0.002485 Sc\n0.754447 0.002268 0.500036 Sc\n0.753264 0.498786 0.002485 Sc\n0.245552 0.002268 0.500036 Sc\n0.814477 0.692240 0.307853 O\n0.191876 0.793268 0.792981 O\n0.185523 0.692240 0.307853 O\n0.808123 0.793268 0.792981 O\n0.696006 0.297203 0.704227 O\n-0.000000 0.130129 0.465106 O\n0.500000 0.903168 0.529183 O\n0.500000 0.598995 0.037145 O\n0.700757 0.194196 0.197084 O\n-0.000000 0.399057 0.945440 O\n0.299243 0.194196 0.197084 O\n0.303994 0.297203 0.704227 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.07587765418111658,
"volume": 263.5822129168739,
"volume_molar": 7.936645940088526,
"formula_full": "La3 Y1 Sc4 O12",
"formula_reduced": "La3YSc4O12",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 6
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{
"id": "jvasp-116884",
"created_at": "2022-09-04T14:38:44.872913Z",
"updated_at": "2022-09-04T14:38:44.872940Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.006858 -0.000000 0.000000\n0.000000 6.275739 0.000000\n-0.000000 -0.000000 10.641255\nLi Fe Si O\n4 4 4 16\ndirect\n0.153333 0.711041 0.167259 Li\n0.346667 0.711041 0.667260 Li\n0.653333 0.211041 0.332741 Li\n0.846667 0.211041 0.832741 Li\n0.156449 0.960955 0.418862 Fe\n0.343551 0.960955 0.918862 Fe\n0.656449 0.460955 0.081139 Fe\n0.843552 0.460955 0.581139 Fe\n0.848256 0.707793 0.834610 Si\n0.651744 0.707793 0.334610 Si\n0.348256 0.207793 0.665391 Si\n0.151744 0.207793 0.165391 Si\n0.785171 0.925512 0.395015 O\n0.764185 0.492219 0.913773 O\n0.735816 0.492219 0.413773 O\n0.714830 0.925512 0.895015 O\n0.739443 0.684526 0.688917 O\n0.675576 0.232367 0.664201 O\n0.324424 0.732367 0.335799 O\n0.239443 0.184526 0.811084 O\n0.285171 0.425511 0.104986 O\n0.264184 0.992219 0.586227 O\n0.235816 0.992219 0.086227 O\n0.214829 0.425511 0.604986 O\n0.760558 0.684526 0.188917 O\n0.175576 0.732367 0.835799 O\n0.260557 0.184526 0.311083 O\n0.824424 0.232367 0.164201 O\n",
"nsites": 28,
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],
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"density_atomic": 0.08374040034705135,
"volume": 334.3666842283723,
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"formula_full": "Li4 Fe4 Si4 O16",
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},
{
"id": "jvasp-21719",
"created_at": "2022-09-04T14:38:34.004320Z",
"updated_at": "2022-09-04T14:38:34.004344Z",
"structure_string": "Sr2 Mg1 Re1 O6\n1.0\n4.867145 -0.000000 -2.799408\n-1.610119 4.593106 -2.799408\n-0.009283 -0.013091 5.614655\nSr Mg Re O\n2 1 1 6\ndirect\n0.250001 0.750001 0.500001 Sr\n0.750001 0.250000 0.500001 Sr\n0.500001 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Re\n0.756609 0.756609 0.000000 O\n0.243392 0.756609 0.000000 O\n0.756609 0.243392 0.000000 O\n0.243392 0.243392 0.000000 O\n0.243398 0.243398 0.486796 O\n0.756604 0.756603 0.513206 O\n",
"nsites": 10,
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"elements": [
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"Re",
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],
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"density": 6.3914826829943685,
"density_atomic": 0.07989732481809178,
"volume": 125.16063613854091,
"volume_molar": 7.537349684374362,
"formula_full": "Sr2 Mg1 Re1 O6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.055048067,
"spacegroup": 225
},
{
"id": "jvasp-112119",
"created_at": "2022-09-04T14:38:44.540783Z",
"updated_at": "2022-09-04T14:38:44.540806Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n4.006098 0.071004 0.098143\n0.895957 4.091261 -0.005047\n-0.291601 -0.036606 17.388322\nCd H C O\n1 20 12 4\ndirect\n0.183181 0.060792 0.854035 Cd\n0.622433 0.744684 0.515515 H\n0.728414 0.213586 0.589137 H\n0.560580 0.408328 0.049519 H\n0.178208 0.292066 0.164575 H\n0.743561 0.377127 0.192569 H\n0.364816 0.268153 0.303886 H\n0.932942 0.345698 0.333800 H\n0.552763 0.238959 0.444890 H\n0.120375 0.316794 0.474518 H\n0.006040 0.294617 0.027521 H\n0.290870 0.300024 0.616044 H\n0.075357 0.821736 0.092080 H\n0.637767 0.908204 0.118944 H\n0.245630 0.804960 0.233601 H\n0.813225 0.882786 0.263217 H\n0.433015 0.776051 0.374308 H\n0.001145 0.853581 0.404225 H\n0.805679 0.713488 0.658538 H\n0.360263 0.827159 0.680579 H\n0.187827 0.829674 0.543539 H\n0.723838 0.701828 0.964507 C\n0.788829 0.504077 0.037622 C\n0.862812 0.706751 0.106809 C\n0.955281 0.494553 0.178251 C\n0.037634 0.683563 0.248461 C\n0.140706 0.467338 0.318893 C\n0.503376 0.415028 0.601289 C\n0.328361 0.438186 0.459649 C\n0.410765 0.627216 0.529849 C\n0.577473 0.617718 0.670462 C\n0.642621 0.419963 0.743573 C\n0.225261 0.654400 0.389217 C\n0.465075 0.947380 0.963682 O\n0.437375 0.498239 0.800800 O\n0.901434 0.174456 0.744378 O\n0.929184 0.623499 0.907296 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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],
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"density": 1.9920270042642596,
"density_atomic": 0.13028099547960598,
"volume": 284.0015142944769,
"volume_molar": 4.622424581444574,
"formula_full": "Cd1 H20 C12 O4",
"formula_reduced": "CdH20(C3O)4",
"formula_anonymous": "AB4C12D20",
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"spacegroup": 2
},
{
"id": "jvasp-38173",
"created_at": "2022-09-04T14:38:32.770188Z",
"updated_at": "2022-09-04T14:38:32.770223Z",
"structure_string": "Rb4 H4 C4 O10\n1.0\n-4.561206 -3.281658 -0.032820\n4.561206 -3.281658 0.032820\n1.156834 3.281658 10.387723\nRb H C O\n4 4 4 10\ndirect\n0.164722 0.307145 0.135284 Rb\n0.671862 0.029437 0.364715 Rb\n0.328140 0.970563 0.635284 Rb\n0.835279 0.692855 0.864715 Rb\n0.751766 0.633923 0.191505 H\n0.942419 0.560261 0.308496 H\n0.057581 0.439737 0.691504 H\n0.248233 0.366076 0.808496 H\n0.499831 0.090146 0.948289 C\n0.641857 0.551540 0.551711 C\n0.500172 0.909854 0.051712 C\n0.358142 0.448458 0.448289 C\n0.698059 0.158361 0.908344 O\n0.704328 0.849553 0.088739 O\n0.301942 0.841639 0.091656 O\n0.757310 0.507309 0.250000 O\n0.249984 0.210286 0.408345 O\n0.260815 0.615588 0.411261 O\n0.739184 0.384411 0.588739 O\n0.750019 0.789715 0.591656 O\n0.242691 0.492691 0.750000 O\n0.295672 0.150446 0.911261 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
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"density": 2.960304774670233,
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"volume": 310.7242943002362,
"volume_molar": 8.505570171944036,
"formula_full": "Rb4 H4 C4 O10",
"formula_reduced": "Rb2H2C2O5",
"formula_anonymous": "A2B2C2D5",
"energy_above_hull": 2.877877954545454,
"spacegroup": 15
},
{
"id": "jvasp-117067",
"created_at": "2022-09-04T14:38:47.491116Z",
"updated_at": "2022-09-04T14:38:47.491142Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.601780 -0.008361 0.977961\n-0.005760 5.275444 0.023328\n-0.105185 0.026280 7.845097\nLi Mn B O\n2 4 4 12\ndirect\n0.046174 0.656071 0.257553 Li\n0.953736 0.344298 0.742675 Li\n0.194694 0.822783 0.559893 Mn\n0.350484 0.704193 0.918265 Mn\n0.650403 0.296169 0.083557 Mn\n0.804481 0.177591 0.437585 Mn\n0.152590 0.174749 0.094867 B\n0.321106 0.322593 0.419462 B\n0.678102 0.676198 0.581025 B\n0.848307 0.826440 0.904638 B\n0.860806 0.803614 0.471705 O\n0.692553 0.424355 0.612926 O\n0.488402 0.815733 0.667638 O\n0.334401 0.323373 0.005419 O\n0.666306 0.676613 0.993274 O\n0.168898 0.917541 0.104784 O\n0.308214 0.574356 0.385879 O\n0.138567 0.197008 0.529522 O\n0.044504 0.695314 0.811232 O\n0.957120 0.307205 0.188542 O\n0.509000 0.180328 0.333202 O\n0.831158 0.083469 0.896362 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.350511035292622,
"density_atomic": 0.09467412117244772,
"volume": 232.376067794992,
"volume_molar": 6.360915406894294,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.390803695402299,
"spacegroup": 2
}
]
}