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"results": [
{
"id": "jvasp-112731",
"created_at": "2022-09-04T14:38:42.005465Z",
"updated_at": "2022-09-04T14:38:42.005496Z",
"structure_string": "Lu1 Mg2 Mn3 S8\n1.0\n6.386470 0.006376 3.759089\n2.151778 6.012716 3.760101\n0.012071 0.007850 7.412668\nLu Mg Mn S\n1 2 3 8\ndirect\n0.499999 0.500002 0.500000 Lu\n0.875468 0.875473 0.875490 Mg\n0.124531 0.124525 0.124509 Mg\n0.499998 0.499998 0.000001 Mn\n0.000001 0.500000 0.499999 Mn\n0.500003 0.000001 0.500002 Mn\n0.740720 0.740713 0.740889 S\n0.248232 0.248216 0.720209 S\n0.248275 0.720178 0.248331 S\n0.720179 0.248286 0.248350 S\n0.751727 0.279819 0.751668 S\n0.279821 0.751720 0.751648 S\n0.259281 0.259283 0.259113 S\n0.751768 0.751788 0.279790 S\n",
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"formula_full": "Lu1 Mg2 Mn3 S8",
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{
"id": "jvasp-116630",
"created_at": "2022-09-04T14:38:32.519930Z",
"updated_at": "2022-09-04T14:38:32.519956Z",
"structure_string": "Y4 Ti2 Sn2 O14\n1.0\n6.318426 0.004425 -3.630959\n-2.100982 5.937990 -3.665042\n0.007079 -0.004425 7.287408\nY Ti Sn O\n4 2 2 14\ndirect\n0.000000 0.500000 0.500001 Y\n0.500000 0.500000 0.000000 Y\n0.500000 -0.000000 -0.000000 Y\n0.500001 0.500000 0.500001 Y\n0.500000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.091168 0.329195 0.171167 O\n0.681249 0.931248 0.750001 O\n0.658028 0.329195 0.738028 O\n0.658028 0.919999 0.328833 O\n0.904134 0.654132 0.250000 O\n0.908833 0.080000 0.238028 O\n0.341973 0.080001 0.671168 O\n0.318752 0.068752 0.250000 O\n0.341973 0.670805 0.261973 O\n0.091168 0.920000 0.761973 O\n0.376779 0.626778 0.750001 O\n0.623223 0.373222 0.250000 O\n0.908833 0.670805 0.828834 O\n0.095868 0.345868 0.750001 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.08043920481095836,
"volume": 273.4984769143678,
"volume_molar": 7.486574207381516,
"formula_full": "Y4 Ti2 Sn2 O14",
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"spacegroup": 74
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{
"id": "jvasp-116534",
"created_at": "2022-09-04T14:38:41.225674Z",
"updated_at": "2022-09-04T14:38:41.225707Z",
"structure_string": "Ca1 V4 Co3 O12\n1.0\n5.955848 -0.006966 2.118015\n-2.967193 5.168146 2.108623\n-0.013535 0.007713 6.321308\nCa V Co O\n1 4 3 12\ndirect\n0.000001 -0.000000 -0.000001 Ca\n0.000001 0.500002 -0.000001 V\n0.500000 0.499999 0.500000 V\n0.499999 -0.000001 0.000001 V\n0.000001 0.000000 0.500001 V\n0.499998 -0.000001 0.500002 Co\n0.500001 0.500000 0.000001 Co\n0.000002 0.500000 0.499998 Co\n0.127688 0.822043 0.694357 O\n0.872315 0.177956 0.305642 O\n0.821929 0.309120 0.868956 O\n0.178072 0.690879 0.131045 O\n0.178095 0.309124 0.512780 O\n0.693230 0.872430 0.820801 O\n0.693225 0.514017 0.179206 O\n0.306776 0.485982 0.820794 O\n0.516381 0.822040 0.305650 O\n0.306772 0.127569 0.179199 O\n0.821906 0.690876 0.487221 O\n0.483621 0.177959 0.694350 O\n",
"nsites": 20,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Ca-Co-O-V",
"density": 5.231804917029128,
"density_atomic": 0.10285600536147575,
"volume": 194.4465948265468,
"volume_molar": 5.854923821740763,
"formula_full": "Ca1 V4 Co3 O12",
"formula_reduced": "CaV4(CoO4)3",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 3.419410596,
"spacegroup": 204
},
{
"id": "jvasp-112539",
"created_at": "2022-09-04T14:38:41.984425Z",
"updated_at": "2022-09-04T14:38:41.984458Z",
"structure_string": "Ba6 Sm2 In2 S12\n1.0\n8.437971 0.008086 -0.370574\n-0.387560 8.429069 -0.370574\n0.007715 0.008086 8.446101\nBa Sm In S\n6 2 2 12\ndirect\n0.868224 0.631777 0.250001 Ba\n0.250000 0.868224 0.631777 Ba\n0.631777 0.250001 0.868224 Ba\n0.750000 0.131777 0.368224 Ba\n0.368224 0.750000 0.131777 Ba\n0.131777 0.368224 0.750000 Ba\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750001 Sm\n0.500000 0.500001 0.500000 In\n0.000000 0.000000 0.000000 In\n0.087840 0.958814 0.301919 S\n0.458815 0.587841 0.801919 S\n0.587840 0.801919 0.458815 S\n0.801919 0.458815 0.587841 S\n0.041186 0.698082 0.912160 S\n0.198081 0.541186 0.412160 S\n0.912160 0.041187 0.698082 S\n0.541186 0.412160 0.198082 S\n0.412160 0.198082 0.541186 S\n0.301919 0.087841 0.958814 S\n0.698081 0.912161 0.041187 S\n0.958814 0.301919 0.087841 S\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.806662056437674,
"density_atomic": 0.036617873230357575,
"volume": 600.7995019700156,
"volume_molar": 16.445905315460596,
"formula_full": "Ba6 Sm2 In2 S12",
"formula_reduced": "Ba3SmInS6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-112023",
"created_at": "2022-09-04T14:38:42.420293Z",
"updated_at": "2022-09-04T14:38:42.420318Z",
"structure_string": "Sn1 H26 C14 O4\n1.0\n4.887379 -0.044503 0.094296\n-1.684175 7.224405 -2.188321\n0.245814 -0.152236 10.493322\nSn H C O\n1 26 14 4\ndirect\n0.442992 0.373752 0.801068 Sn\n0.618276 0.599398 0.384907 H\n0.829424 0.390502 0.614930 H\n0.560349 0.502702 0.591079 H\n0.325898 0.528847 0.054216 H\n0.098690 0.300220 -0.005277 H\n0.471176 0.710942 0.291312 H\n0.497253 0.253613 0.534758 H\n0.483555 0.984267 0.494293 H\n0.822414 0.945977 0.447440 H\n0.808816 0.783809 0.624866 H\n0.482987 0.844285 0.678416 H\n0.183468 0.246219 0.408666 H\n0.461335 0.328177 0.043075 H\n0.813127 0.399297 0.365798 H\n0.766468 0.057292 0.273563 H\n0.451439 0.064241 0.094794 H\n0.445298 0.827456 0.062035 H\n0.338008 0.931502 0.865000 H\n0.902757 0.115166 0.130589 H\n0.012543 0.967310 0.938599 H\n0.204565 0.913530 0.270128 H\n0.365647 0.290005 0.268465 H\n0.065005 0.723742 0.446545 H\n0.196492 0.593602 0.530920 H\n0.008440 0.460668 0.234568 H\n0.932370 0.788603 0.149496 H\n0.174359 0.887122 0.930530 C\n0.028932 0.435990 0.331644 C\n0.309297 0.925227 0.069774 C\n0.097002 0.918575 0.181455 C\n0.963693 0.088256 0.221393 C\n0.187346 0.616909 0.432743 C\n0.154971 0.266053 0.310818 C\n0.038796 0.682886 0.869804 C\n0.622361 0.888699 0.487988 C\n0.483352 0.696995 0.392435 C\n0.845330 0.073089 0.716814 C\n0.602950 0.380311 0.610354 C\n0.314129 0.382609 -0.001234 C\n0.680707 0.885440 0.630636 C\n0.107763 0.116615 0.693905 O\n0.182999 0.576733 0.793015 O\n0.784291 0.628198 0.900004 O\n0.722173 0.177781 0.807483 O\n",
"nsites": 45,
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"elements": [
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],
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"density": 1.7015840061278342,
"density_atomic": 0.1222930918417814,
"volume": 367.96845449143973,
"volume_molar": 4.9243507293046775,
"formula_full": "Sn1 H26 C14 O4",
"formula_reduced": "SnH26(C7O2)2",
"formula_anonymous": "AB4C14D26",
"energy_above_hull": 4.660713904444444,
"spacegroup": 1
},
{
"id": "jvasp-111774",
"created_at": "2022-09-04T14:38:42.099541Z",
"updated_at": "2022-09-04T14:38:42.099569Z",
"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n7.921025 0.015328 0.000000\n0.008192 7.921036 0.000000\n0.000000 0.000000 5.231828\nSr Pr Al O\n2 2 6 14\ndirect\n0.160711 0.839288 0.490949 Sr\n0.839288 0.160713 0.490949 Sr\n0.662316 0.662316 0.509700 Pr\n0.337685 0.337685 0.509700 Pr\n0.357564 0.642436 0.039065 Al\n0.855635 0.855636 0.961379 Al\n0.642436 0.357564 0.039065 Al\n0.144365 0.144365 0.961379 Al\n0.500000 0.000000 0.999180 Al\n-0.000000 0.500000 0.999180 Al\n0.833907 0.418622 0.189408 O\n0.338808 0.091478 0.805085 O\n0.091478 0.338808 0.805085 O\n0.581379 0.166094 0.189408 O\n0.908522 0.661192 0.805085 O\n0.418622 0.833907 0.189408 O\n0.849218 0.849219 0.294031 O\n0.000000 0.000000 0.836617 O\n0.150782 0.150782 0.294031 O\n0.631941 0.368059 0.704544 O\n0.661192 0.908523 0.805085 O\n0.368059 0.631942 0.704544 O\n0.500000 0.500000 0.187720 O\n0.166094 0.581379 0.189408 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.264104187495803,
"density_atomic": 0.07311311406486906,
"volume": 328.2584842263206,
"volume_molar": 8.236744990313092,
"formula_full": "Sr2 Pr2 Al6 O14",
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"formula_anonymous": "ABC3D7",
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"spacegroup": 35
},
{
"id": "jvasp-9485",
"created_at": "2022-09-04T14:38:32.517301Z",
"updated_at": "2022-09-04T14:38:32.517316Z",
"structure_string": "Ti2 Zn2 P2 O10\n1.0\n5.161547 -0.080706 -0.103230\n-0.886769 5.535033 0.022630\n-1.952249 -2.287592 6.510370\nTi Zn P O\n2 2 2 10\ndirect\n0.499530 0.000352 0.499952 Ti\n0.499532 0.000338 -0.000043 Ti\n0.218139 0.338697 0.716803 Zn\n0.780920 0.661973 0.283121 Zn\n0.820217 0.641788 0.759941 P\n0.178848 0.358911 0.239975 P\n0.574427 0.639236 0.848151 O\n0.759764 0.765456 0.588664 O\n0.424634 0.361445 0.151759 O\n0.239314 0.235259 0.411259 O\n0.170135 0.643712 0.341235 O\n0.897672 0.226237 0.067026 O\n0.828934 0.356989 0.658667 O\n0.101387 0.774457 0.932895 O\n0.621091 0.943984 0.263001 O\n0.377989 0.056697 0.736911 O\n",
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"elements": [
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],
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"density_atomic": 0.08673173628284458,
"volume": 184.4768787727449,
"volume_molar": 6.9434108183432866,
"formula_full": "Ti2 Zn2 P2 O10",
"formula_reduced": "TiZnPO5",
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"spacegroup": 2
},
{
"id": "jvasp-112163",
"created_at": "2022-09-04T14:38:45.772730Z",
"updated_at": "2022-09-04T14:38:45.772757Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.699509 0.005965 1.263975\n1.878135 4.668641 0.532216\n0.026454 0.013021 5.972551\nCd H C O\n1 2 3 4\ndirect\n0.382450 0.739060 0.499778 Cd\n0.335996 0.054255 0.946244 H\n0.098217 0.423452 0.052987 H\n0.894032 0.322940 0.792790 C\n0.770718 0.155372 0.206435 C\n0.060241 0.238975 0.999603 C\n0.460183 0.347787 0.326821 O\n0.849604 0.887045 0.243167 O\n0.741657 0.591340 0.756034 O\n0.895938 0.130806 0.672398 O\n",
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"volume": 102.9383260582073,
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"spacegroup": 5
},
{
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"created_at": "2022-09-04T14:38:31.788799Z",
"updated_at": "2022-09-04T14:38:31.788815Z",
"structure_string": "Rb4 Mn2 P4 S12\n1.0\n0.000000 6.153465 0.003002\n12.285669 0.000000 0.000000\n0.000000 -5.101223 -7.404974\nRb Mn P S\n4 2 4 12\ndirect\n0.203539 0.324671 0.473897 Rb\n0.796460 0.675329 0.526103 Rb\n0.796460 0.824671 0.026103 Rb\n0.203539 0.175329 0.973897 Rb\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.841468 0.459042 0.871606 P\n0.841468 0.040958 0.371606 P\n0.158532 0.959042 0.628394 P\n0.158532 0.540958 0.128394 P\n0.722264 0.169425 0.452759 S\n0.971211 0.576549 0.249111 S\n0.541970 0.569800 0.744118 S\n0.458030 0.430200 0.255882 S\n0.722264 0.330575 0.952759 S\n0.028788 0.076549 0.250889 S\n0.971211 0.923451 0.749110 S\n0.458030 0.069800 0.755882 S\n0.277735 0.669425 0.047241 S\n0.541970 0.930200 0.244118 S\n0.028788 0.423451 0.750889 S\n0.277735 0.830575 0.547240 S\n",
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],
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"density_atomic": 0.039312130390522705,
"volume": 559.6237034588113,
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"formula_full": "Rb4 Mn2 P4 S12",
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},
{
"id": "jvasp-57109",
"created_at": "2022-09-04T14:38:31.468371Z",
"updated_at": "2022-09-04T14:38:31.468407Z",
"structure_string": "K4 Ge4 Pb2 S12\n1.0\n8.546502 -0.006100 -0.046185\n-3.515192 7.790132 -0.046185\n-0.000408 -0.000631 8.941315\nK Ge Pb S\n4 4 2 12\ndirect\n0.457949 0.735721 0.517154 K\n0.542051 0.264279 0.482847 K\n0.264278 0.542051 0.982847 K\n0.735721 0.457949 0.017154 K\n0.342605 0.025495 0.061866 Ge\n0.657395 0.974505 0.938134 Ge\n0.974505 0.657395 0.438134 Ge\n0.025494 0.342605 0.561866 Ge\n0.981005 0.018995 0.250000 Pb\n0.018995 0.981005 0.750000 Pb\n0.918156 0.523187 0.667629 S\n0.523187 0.918156 0.167629 S\n0.083821 0.816986 0.039030 S\n0.916178 0.183014 0.960971 S\n0.816985 0.083821 0.539029 S\n0.258536 0.347505 0.668232 S\n0.081844 0.476813 0.332372 S\n0.652495 0.741464 0.831768 S\n0.476813 0.081844 0.832371 S\n0.183014 0.916179 0.460971 S\n0.741464 0.652495 0.331768 S\n0.347505 0.258536 0.168233 S\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.036968201982759664,
"volume": 595.1060322127603,
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"formula_full": "K4 Ge4 Pb2 S12",
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{
"id": "jvasp-9198",
"created_at": "2022-09-04T14:38:30.696285Z",
"updated_at": "2022-09-04T14:38:30.696312Z",
"structure_string": "Ba2 Al1 Fe3 O8\n1.0\n3.789113 0.000000 0.000000\n0.000000 3.789113 -0.000000\n0.000000 -0.000000 12.024403\nBa Al Fe O\n2 1 3 8\ndirect\n0.500000 0.500000 0.171946 Ba\n0.500000 0.500000 0.828018 Ba\n0.500000 0.500000 0.499997 Al\n0.000000 0.000000 0.356577 Fe\n0.000000 0.000000 0.999964 Fe\n0.000000 0.000000 0.643434 Fe\n0.000000 0.500000 0.398123 O\n0.500000 0.000000 0.398123 O\n0.500000 0.000000 -0.000015 O\n0.000000 0.000000 0.200389 O\n0.000000 0.500000 0.601910 O\n0.500000 0.000000 0.601910 O\n0.000000 0.000000 0.799633 O\n0.000000 0.500000 -0.000015 O\n",
"nsites": 14,
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"elements": [
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],
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"volume_molar": 7.426112158950707,
"formula_full": "Ba2 Al1 Fe3 O8",
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{
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"created_at": "2022-09-04T14:38:31.698058Z",
"updated_at": "2022-09-04T14:38:31.698087Z",
"structure_string": "Na1 Lu1 Pd6 O8\n1.0\n5.776502 -0.000000 0.000000\n0.000000 5.776502 -0.000000\n0.000000 -0.000000 5.776502\nNa Lu Pd O\n1 1 6 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Lu\n0.750333 0.500000 0.000000 Pd\n0.500000 0.000000 0.750333 Pd\n0.000000 0.750333 0.500000 Pd\n0.500000 0.000000 0.249666 Pd\n0.000000 0.249666 0.500000 Pd\n0.249666 0.500000 0.000000 Pd\n0.236855 0.763144 0.236855 O\n0.763144 0.236855 0.236855 O\n0.236855 0.236855 0.763144 O\n0.763144 0.763144 0.763144 O\n0.763144 0.236855 0.763144 O\n0.236855 0.763144 0.763144 O\n0.763144 0.763144 0.236855 O\n0.236855 0.236855 0.236855 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Lu",
"Pd",
"O"
],
"chemical_system": "Lu-Na-O-Pd",
"density": 8.3089074869299,
"density_atomic": 0.08300900315890883,
"volume": 192.7501763799078,
"volume_molar": 7.254804335466451,
"formula_full": "Na1 Lu1 Pd6 O8",
"formula_reduced": "NaLu(Pd3O4)2",
"formula_anonymous": "ABC6D8",
"energy_above_hull": 2.251813559375,
"spacegroup": 200
}
]
}