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{
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{
"id": "jvasp-50389",
"created_at": "2022-09-04T14:37:03.309864Z",
"updated_at": "2022-09-04T14:37:03.309884Z",
"structure_string": "Rb4 Zr2 O6\n1.0\n5.387121 3.700209 0.000000\n-5.387121 3.700209 0.000000\n0.000000 0.000000 5.918273\nRb Zr O\n4 2 6\ndirect\n0.480735 0.806630 0.249265 Rb\n0.193370 0.519265 0.749264 Rb\n0.519265 0.193370 0.749264 Rb\n0.806630 0.480735 0.249265 Rb\n0.911823 0.911823 0.738252 Zr\n0.088177 0.088177 0.238253 Zr\n0.131442 0.880676 0.492339 O\n0.119324 0.868559 0.992339 O\n0.652397 0.652397 0.718539 O\n0.347603 0.347603 0.218539 O\n0.868559 0.119324 0.992339 O\n0.880676 0.131442 0.492339 O\n",
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{
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"structure_string": "Rb4 Zr2 O6\n1.0\n3.276634 6.481985 0.457677\n-3.276634 6.481985 -0.457677\n-1.752381 0.000000 5.629148\nRb Zr O\n4 2 6\ndirect\n0.622110 0.554836 0.532018 Rb\n0.256429 0.234840 0.526647 Rb\n0.445165 0.377891 0.032018 Rb\n0.765161 0.743572 0.026646 Rb\n0.985228 0.912274 0.534617 Zr\n0.087726 0.014773 0.034617 Zr\n0.259680 0.799539 0.779518 O\n0.200462 0.740321 0.279518 O\n0.844699 0.752132 0.538380 O\n0.812384 0.129308 0.786622 O\n0.247868 0.155302 0.038380 O\n0.870692 0.187617 0.286622 O\n",
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"density_atomic": 0.04809360733350429,
"volume": 249.51341072808714,
"volume_molar": 12.52170734093529,
"formula_full": "Rb4 Zr2 O6",
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"formula_anonymous": "AB2C3",
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{
"id": "jvasp-98564",
"created_at": "2022-09-04T14:38:08.829219Z",
"updated_at": "2022-09-04T14:38:08.829234Z",
"structure_string": "Rb4 Yb4 I12\n1.0\n4.606649 -0.000000 0.000000\n0.000000 10.352758 0.000000\n0.000000 0.000000 17.044280\nYb Rb I\n4 4 12\ndirect\n0.750000 0.834212 0.056118 Yb\n0.750000 0.334212 0.443882 Yb\n0.250000 0.665788 0.556119 Yb\n0.250000 0.165788 0.943882 Yb\n0.750000 0.070708 0.675909 Rb\n0.250000 0.929293 0.324091 Rb\n0.250000 0.429292 0.175909 Rb\n0.750000 0.570708 0.824091 Rb\n0.750000 0.975915 0.892886 I\n0.750000 0.475915 0.607114 I\n0.750000 0.336614 0.010052 I\n0.250000 0.024085 0.107114 I\n0.750000 0.836614 0.489948 I\n0.750000 0.705832 0.216099 I\n0.250000 0.163386 0.510052 I\n0.750000 0.205832 0.283901 I\n0.250000 0.663386 0.989948 I\n0.250000 0.524085 0.392886 I\n0.250000 0.794169 0.716099 I\n0.250000 0.294169 0.783901 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Rb",
"I"
],
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"density": 5.223245279826807,
"density_atomic": 0.02460425109328963,
"volume": 812.8676595019241,
"volume_molar": 24.47601732386169,
"formula_full": "Rb4 Yb4 I12",
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"spacegroup": 62
},
{
"id": "jvasp-54967",
"created_at": "2022-09-04T14:38:02.273100Z",
"updated_at": "2022-09-04T14:38:02.273122Z",
"structure_string": "Rb4 Yb4 Br12\n1.0\n7.645503 0.000000 0.000000\n-0.000000 7.963696 0.000000\n0.000000 0.000000 11.086886\nYb Rb Br\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.479411 0.565953 0.750000 Rb\n0.520588 0.434048 0.250000 Rb\n0.979411 0.934048 0.250000 Rb\n0.020589 0.065952 0.750000 Rb\n0.803466 0.200484 0.460041 Br\n0.696533 0.700484 0.460041 Br\n0.196533 0.799517 0.539959 Br\n0.920581 0.489042 0.750000 Br\n0.803466 0.200484 0.039959 Br\n0.420581 0.010958 0.250000 Br\n0.079419 0.510958 0.250000 Br\n0.579419 0.989043 0.750000 Br\n0.303466 0.299517 0.539959 Br\n0.303466 0.299517 0.960041 Br\n0.696533 0.700484 0.039959 Br\n0.196533 0.799517 0.960041 Br\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.902298519891067,
"density_atomic": 0.029627818629976124,
"volume": 675.0412593576795,
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{
"id": "jvasp-27018",
"created_at": "2022-09-04T14:38:36.837883Z",
"updated_at": "2022-09-04T14:38:36.837912Z",
"structure_string": "Rb4 V6 O16\n1.0\n8.951453 0.000000 0.000000\n0.000000 8.951453 0.000000\n0.000000 0.000000 5.553489\nRb V O\n4 6 16\ndirect\n0.168654 0.668654 0.003141 Rb\n0.668654 0.831346 0.003141 Rb\n0.331346 0.168654 0.003141 Rb\n0.831346 0.331346 0.003141 Rb\n0.000000 0.000000 0.537012 V\n0.634151 0.134152 0.525797 V\n0.500000 0.500000 0.537012 V\n0.865848 0.634151 0.525797 V\n0.365848 0.865848 0.525797 V\n0.134152 0.365848 0.525797 V\n0.309082 0.415802 0.636717 O\n0.369614 0.869614 0.227189 O\n0.630385 0.130386 0.227189 O\n0.000000 0.500000 0.642587 O\n0.500000 0.000000 0.642587 O\n0.584198 0.309082 0.636717 O\n0.690917 0.584198 0.636717 O\n0.809082 0.084198 0.636717 O\n0.084198 0.190918 0.636717 O\n0.915801 0.809082 0.636717 O\n0.190918 0.915801 0.636717 O\n0.869614 0.630385 0.227189 O\n0.000000 0.000000 0.243584 O\n0.500000 0.500000 0.243584 O\n0.415802 0.690917 0.636717 O\n0.130386 0.369614 0.227189 O\n",
"nsites": 26,
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"elements": [
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"V",
"O"
],
"chemical_system": "O-Rb-V",
"density": 3.3715481171906796,
"density_atomic": 0.058427911199287336,
"volume": 444.9928033764303,
"volume_molar": 10.306958842768717,
"formula_full": "Rb4 V6 O16",
"formula_reduced": "Rb2V3O8",
"formula_anonymous": "A2B3C8",
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"spacegroup": 100
},
{
"id": "jvasp-21751",
"created_at": "2022-09-04T14:37:06.672880Z",
"updated_at": "2022-09-04T14:37:06.672898Z",
"structure_string": "Rb4 V4 Se8\n1.0\n5.602246 0.000000 1.314180\n2.801123 6.777531 0.657090\n0.003601 0.000000 12.582705\nRb V Se\n4 4 8\ndirect\n0.948592 0.750000 0.102817 Rb\n0.301408 0.750000 0.397183 Rb\n0.051408 0.250000 0.897183 Rb\n0.698592 0.250000 0.602816 Rb\n0.125000 0.750000 0.750000 V\n0.875001 0.250000 0.250000 V\n0.625000 0.750000 0.750000 V\n0.375000 0.250000 0.250000 V\n0.277922 0.050834 0.141678 Se\n0.970435 0.449166 0.358322 Se\n0.671245 0.050834 0.358322 Se\n0.580401 0.449166 0.141678 Se\n0.722078 0.949166 0.858322 Se\n0.029565 0.550834 0.641678 Se\n0.328755 0.949166 0.641678 Se\n0.419599 0.550834 0.858322 Se\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Rb-Se-V",
"density": 4.092267745003754,
"density_atomic": 0.03349202732658544,
"volume": 477.7256343422201,
"volume_molar": 17.98081884168212,
"formula_full": "Rb4 V4 Se8",
"formula_reduced": "RbVSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 70
},
{
"id": "jvasp-97657",
"created_at": "2022-09-04T14:35:44.953120Z",
"updated_at": "2022-09-04T14:35:44.953137Z",
"structure_string": "Rb4 V4 P4 O20\n1.0\n7.586146 0.000000 0.000000\n0.000000 7.840840 0.000000\n0.000000 0.000000 8.403173\nRb V P O\n4 4 4 20\ndirect\n0.370984 0.708487 0.480978 Rb\n0.129016 0.208487 0.519022 Rb\n0.870985 0.291513 0.019022 Rb\n0.629016 0.791513 0.980978 Rb\n0.137002 0.792129 0.872255 V\n0.637002 0.207871 0.627745 V\n0.862999 0.707871 0.372255 V\n0.362999 0.292129 0.127745 V\n0.624976 0.068045 0.343636 P\n0.375024 0.431955 0.843636 P\n0.875025 0.568045 0.656364 P\n0.124976 0.931955 0.156364 P\n0.821208 0.570126 0.233181 O\n0.678793 0.070126 0.766819 O\n0.321208 0.429874 0.266819 O\n0.062599 0.856231 0.316744 O\n0.312798 0.614755 0.811547 O\n0.187202 0.114755 0.188452 O\n0.521116 0.420893 0.974257 O\n0.271778 0.821172 0.075468 O\n0.021115 0.579107 0.525743 O\n0.478885 0.079107 0.474257 O\n0.687202 0.885245 0.311548 O\n0.437402 0.356231 0.683256 O\n0.937402 0.643769 0.816743 O\n0.562599 0.143769 0.183256 O\n0.728223 0.678828 0.575468 O\n0.178793 0.929874 0.733181 O\n0.228223 0.321172 0.924531 O\n0.771778 0.178828 0.424532 O\n0.978885 0.920893 0.025743 O\n0.812798 0.385245 0.688452 O\n",
"nsites": 32,
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"elements": [
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"V",
"P",
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],
"chemical_system": "O-P-Rb-V",
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"density_atomic": 0.06402106364221802,
"volume": 499.8354944371454,
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"formula_full": "Rb4 V4 P4 O20",
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"spacegroup": 19
},
{
"id": "jvasp-11379",
"created_at": "2022-09-04T14:37:07.691850Z",
"updated_at": "2022-09-04T14:37:07.691862Z",
"structure_string": "Rb4 V2 Cu2 S8\n1.0\n5.308064 0.000000 1.234191\n2.654031 6.629382 0.617096\n0.021619 0.000000 11.938693\nRb V Cu S\n4 2 2 8\ndirect\n0.053625 0.250000 0.892749 Rb\n0.696375 0.250000 0.607251 Rb\n0.303625 0.750000 0.392749 Rb\n0.946374 0.750000 0.107251 Rb\n0.874999 0.250000 0.250000 V\n0.125000 0.750000 0.750000 V\n0.625000 0.750000 0.750000 Cu\n0.375000 0.250000 0.250000 Cu\n0.397032 0.558788 0.858028 S\n0.313848 0.941212 0.641973 S\n0.044180 0.558788 0.641972 S\n0.744940 0.941212 0.858028 S\n0.255060 0.058788 0.141972 S\n0.686152 0.058788 0.358027 S\n0.955819 0.441212 0.358028 S\n0.602967 0.441212 0.141972 S\n",
"nsites": 16,
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],
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"density_atomic": 0.038101045880164545,
"volume": 419.93597893147654,
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"formula_full": "Rb4 V2 Cu2 S8",
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"spacegroup": 70
},
{
"id": "jvasp-11206",
"created_at": "2022-09-04T14:37:09.202985Z",
"updated_at": "2022-09-04T14:37:09.202994Z",
"structure_string": "Rb4 V2 Ag2 Se8\n1.0\n5.819176 -0.000000 1.458017\n2.909588 6.848725 0.729008\n0.020318 0.000000 12.260542\nRb V Ag Se\n4 2 2 8\ndirect\n0.942878 0.750001 0.114245 Rb\n0.307123 0.750001 0.385756 Rb\n0.692878 0.250000 0.614244 Rb\n0.057123 0.250000 0.885755 Rb\n0.875001 0.250000 0.250000 V\n0.125000 0.750001 0.750000 V\n0.375000 0.250000 0.250000 Ag\n0.625001 0.750001 0.750000 Ag\n0.074983 0.547772 0.633879 Se\n0.756635 0.952229 0.866121 Se\n0.622755 0.452229 0.133880 Se\n0.708863 0.047771 0.366121 Se\n0.377246 0.547772 0.866120 Se\n0.291138 0.952229 0.633880 Se\n0.243366 0.047771 0.133880 Se\n0.925018 0.452229 0.366121 Se\n",
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],
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"density": 4.389673294991466,
"density_atomic": 0.03275815664574403,
"volume": 488.427971482905,
"volume_molar": 18.383637471195748,
"formula_full": "Rb4 V2 Ag2 Se8",
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"spacegroup": 70
},
{
"id": "jvasp-99254",
"created_at": "2022-09-04T14:35:46.887205Z",
"updated_at": "2022-09-04T14:35:46.887230Z",
"structure_string": "Rb4 V2 Ag2 S8\n1.0\n5.627716 -0.000000 1.412755\n2.813858 6.658142 0.706378\n0.014091 -0.000000 11.859265\nRb V Ag S\n4 2 2 8\ndirect\n0.444134 0.750000 0.111734 Rb\n0.194133 0.250000 0.611734 Rb\n0.805868 0.750000 0.388265 Rb\n0.555868 0.250000 0.888265 Rb\n0.625001 0.750000 0.750000 V\n0.375000 0.250000 0.250000 V\n0.125000 0.750000 0.750000 Ag\n0.875001 0.250000 0.250000 Ag\n0.871765 0.553365 0.862299 S\n0.265937 0.946634 0.862299 S\n0.574872 0.553365 0.637700 S\n0.787429 0.946634 0.637700 S\n0.425130 0.446635 0.362299 S\n0.212572 0.053365 0.362299 S\n0.734064 0.053365 0.137700 S\n0.128237 0.446635 0.137701 S\n",
"nsites": 16,
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"elements": [
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"S"
],
"chemical_system": "Ag-Rb-S-V",
"density": 3.4240189225770594,
"density_atomic": 0.036016917575038374,
"volume": 444.23568359688966,
"volume_molar": 16.72031135772058,
"formula_full": "Rb4 V2 Ag2 S8",
"formula_reduced": "Rb2VAgS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.2931026825,
"spacegroup": 70
},
{
"id": "jvasp-117348",
"created_at": "2022-09-04T14:38:26.267901Z",
"updated_at": "2022-09-04T14:38:26.267923Z",
"structure_string": "Rb4 U2 Te6\n1.0\n8.064649 0.009155 1.250542\n-4.320355 6.809786 1.250542\n0.019820 0.036096 8.826865\nRb U Te\n4 2 6\ndirect\n0.500000 0.500000 -0.000000 Rb\n0.651308 0.348692 0.500000 Rb\n0.348693 0.651308 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.831558 0.168442 -0.000000 U\n0.168443 0.831558 -0.000000 U\n0.804568 0.804567 0.202825 Te\n0.195433 0.195433 0.797175 Te\n0.428690 0.054188 0.209849 Te\n0.571311 0.945813 0.790151 Te\n0.945813 0.571310 0.790151 Te\n0.054188 0.428691 0.209849 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"U",
"Te"
],
"chemical_system": "Rb-Te-U",
"density": 5.428613491031617,
"density_atomic": 0.02477393783608084,
"volume": 484.3799996350666,
"volume_molar": 24.308371159426,
"formula_full": "Rb4 U2 Te6",
"formula_reduced": "Rb2UTe3",
"formula_anonymous": "AB2C3",
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"spacegroup": 12
},
{
"id": "jvasp-26771",
"created_at": "2022-09-04T14:38:29.042955Z",
"updated_at": "2022-09-04T14:38:29.042990Z",
"structure_string": "Rb4 U2 Si8 O24\n1.0\n-6.878943 0.071499 -0.003927\n1.775297 8.012948 -0.013216\n-0.209584 -3.231670 -10.785711\nRb U Si O\n4 2 8 24\ndirect\n0.194061 0.298069 0.991157 Rb\n0.830862 0.743663 0.655243 Rb\n0.805937 0.701931 0.008844 Rb\n0.169137 0.256338 0.344758 Rb\n0.322392 0.713242 0.831201 U\n0.677607 0.286759 0.168800 U\n0.618719 0.131231 0.830651 Si\n0.700325 0.250321 0.482713 Si\n0.964935 0.325113 0.711020 Si\n0.678043 0.861163 0.380325 Si\n0.381280 0.868769 0.169350 Si\n0.321956 0.138838 0.619676 Si\n0.299673 0.749679 0.517288 Si\n0.035064 0.674888 0.288981 Si\n0.629269 0.264047 0.968452 O\n0.504570 0.568528 0.800095 O\n0.146327 0.865764 0.864746 O\n0.168278 0.628426 0.390694 O\n0.853672 0.134236 0.135254 O\n0.534438 0.797835 0.483667 O\n0.728184 0.345767 0.375958 O\n0.830182 0.168854 0.760237 O\n0.440614 0.167287 0.749538 O\n0.145276 0.244889 0.635486 O\n0.781505 0.067125 0.439844 O\n0.577184 0.927825 0.826884 O\n0.831720 0.371575 0.609306 O\n0.854722 0.755112 0.364515 O\n0.465560 0.202166 0.516334 O\n0.370729 0.735953 0.031549 O\n0.495429 0.431473 0.199905 O\n0.169816 0.831146 0.239764 O\n0.948795 0.505018 0.176193 O\n0.422815 0.072176 0.173116 O\n0.559384 0.832713 0.250462 O\n0.051204 0.494983 0.823808 O\n0.218493 0.932876 0.560156 O\n0.271815 0.654233 0.624043 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Rb",
"U",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-U",
"density": 3.973409363886416,
"density_atomic": 0.06373764463605174,
"volume": 596.1939795074601,
"volume_molar": 9.448326486469684,
"formula_full": "Rb4 U2 Si8 O24",
"formula_reduced": "Rb2U(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 2.869421178947368,
"spacegroup": 2
}
]
}