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{
"id": "jvasp-112794",
"created_at": "2022-09-04T14:38:44.242384Z",
"updated_at": "2022-09-04T14:38:44.242410Z",
"structure_string": "Tl2 Mo4 Cl14 O4\n1.0\n6.935799 -0.000000 0.000000\n0.000000 8.827978 0.000000\n-0.000000 -0.000000 9.499415\nTl Mo Cl O\n2 4 14 4\ndirect\n0.500000 0.445234 -0.000000 Tl\n-0.000000 0.554766 0.500000 Tl\n-0.000000 0.177307 0.815434 Mo\n0.500000 0.822694 0.684565 Mo\n0.500000 0.822694 0.315434 Mo\n-0.000000 0.177307 0.184566 Mo\n0.761471 0.098723 -0.000000 Cl\n0.741599 0.695559 0.193878 Cl\n0.741599 0.695559 0.806121 Cl\n0.238529 0.098723 -0.000000 Cl\n0.758401 0.304441 0.693878 Cl\n0.241599 0.304441 0.693878 Cl\n-0.000000 0.407897 -0.000000 Cl\n0.261471 0.901277 0.500000 Cl\n0.241599 0.304441 0.306121 Cl\n0.258401 0.695559 0.193878 Cl\n0.758401 0.304441 0.306121 Cl\n0.500000 0.592104 0.500000 Cl\n0.738529 0.901277 0.500000 Cl\n0.258401 0.695559 0.806121 Cl\n0.500000 0.992644 0.239958 O\n0.500000 0.992644 0.760042 O\n-0.000000 0.007356 0.739958 O\n-0.000000 0.007356 0.260042 O\n",
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"formula_full": "Tl2 Mo4 Cl14 O4",
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{
"id": "jvasp-113136",
"created_at": "2022-09-04T14:38:46.884867Z",
"updated_at": "2022-09-04T14:38:46.884890Z",
"structure_string": "Dy1 Mg2 Ti3 S8\n1.0\n6.413138 0.008256 3.992142\n2.217959 6.017664 3.991164\n0.007779 0.006103 7.553837\nDy Mg Ti S\n1 2 3 8\ndirect\n0.499995 0.499997 0.499990 Dy\n0.871763 0.871750 0.871764 Mg\n0.128244 0.128253 0.128251 Mg\n0.500018 0.500013 0.999968 Ti\n0.999975 0.500009 0.500016 Ti\n0.500011 0.999975 0.500016 Ti\n0.740755 0.740760 0.740759 S\n0.245815 0.245837 0.728451 S\n0.245811 0.728448 0.245829 S\n0.728445 0.245808 0.245810 S\n0.754183 0.271549 0.754158 S\n0.271556 0.754185 0.754181 S\n0.259260 0.259250 0.259250 S\n0.754179 0.754157 0.271556 S\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.048094861308980816,
"volume": 291.09138937023533,
"volume_molar": 12.521380862939465,
"formula_full": "Dy1 Mg2 Ti3 S8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
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{
"id": "jvasp-112131",
"created_at": "2022-09-04T14:38:45.238593Z",
"updated_at": "2022-09-04T14:38:45.238616Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n4.059626 0.197397 0.225366\n1.183243 4.322020 0.477735\n0.282658 -0.038433 14.570928\nZn H C O\n1 16 10 4\ndirect\n0.138119 0.875514 0.837508 Zn\n0.068981 0.797760 0.477366 H\n0.831884 0.335146 0.073895 H\n0.437456 0.351930 0.025885 H\n0.558247 0.319518 0.234335 H\n0.150669 0.347434 0.194361 H\n0.318564 0.296864 0.398295 H\n0.902987 0.336785 0.361345 H\n0.128822 0.278178 0.565631 H\n0.716807 0.289334 0.532602 H\n0.519653 0.846443 0.145234 H\n0.130545 0.847389 0.099154 H\n0.296516 0.817339 0.310999 H\n0.886343 0.849310 0.271595 H\n0.835931 0.789196 0.642692 H\n0.431915 0.750991 0.622275 H\n0.652356 0.821394 0.444458 H\n0.658719 0.691114 0.964150 C\n0.584242 0.495597 0.049379 C\n0.377561 0.692024 0.126059 C\n0.310090 0.488999 0.212052 C\n0.134549 0.678193 0.293078 C\n0.871062 0.438405 0.548048 C\n0.907880 0.654410 0.461988 C\n0.705198 0.615510 0.632028 C\n0.728777 0.411787 0.722910 C\n0.070008 0.472013 0.378673 C\n0.959142 0.596554 0.925271 O\n0.513137 0.495979 0.788934 O\n0.986223 0.155228 0.728629 O\n0.424977 0.939443 0.933727 O\n",
"nsites": 31,
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"elements": [
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"O"
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"density_atomic": 0.12298137931096975,
"volume": 252.07068072975213,
"volume_molar": 4.896790712334152,
"formula_full": "Zn1 H16 C10 O4",
"formula_reduced": "ZnH16(C5O2)2",
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{
"id": "jvasp-112908",
"created_at": "2022-09-04T14:38:45.474383Z",
"updated_at": "2022-09-04T14:38:45.474419Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n4.875449 0.021432 0.928994\n4.046718 2.719290 0.928994\n-0.161598 -0.049640 9.873243\nLi Mn Co O\n5 1 2 8\ndirect\n0.762397 0.762395 0.859642 Li\n0.246525 0.246525 0.630730 Li\n0.749135 0.749134 0.379805 Li\n0.249567 0.249567 0.129134 Li\n0.497041 0.497040 0.742213 Li\n0.004581 0.004581 0.988276 Mn\n-0.002288 -0.002288 0.506005 Co\n0.499065 0.499063 0.252057 Co\n0.120772 0.120772 0.830395 O\n0.611017 0.611016 0.554170 O\n0.107708 0.107708 0.315413 O\n0.606389 0.606387 0.068753 O\n0.385494 0.385493 0.949161 O\n0.879316 0.879314 0.673955 O\n0.391292 0.391291 0.433938 O\n0.891997 0.891995 0.186343 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.12262038528104273,
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"volume_molar": 4.9112068488428005,
"formula_full": "Li5 Mn1 Co2 O8",
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"formula_anonymous": "AB2C5D8",
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"spacegroup": 8
},
{
"id": "jvasp-112032",
"created_at": "2022-09-04T14:38:43.627405Z",
"updated_at": "2022-09-04T14:38:43.627433Z",
"structure_string": "H4 C12 S2 O6\n1.0\n4.556222 0.048683 1.028947\n0.714764 6.569448 2.047713\n0.179943 -0.056983 9.858585\nH C S O\n4 12 2 6\ndirect\n0.925363 0.610188 0.764022 H\n0.925364 0.110186 0.264023 H\n0.514458 0.821220 0.914292 H\n0.514458 0.321219 0.414292 H\n0.935473 0.663528 0.370992 C\n0.935473 0.163530 0.870991 C\n0.090184 0.072173 0.653253 C\n0.090185 0.572172 0.153253 C\n0.741204 0.336080 0.906653 C\n0.741203 0.836080 0.406653 C\n0.350212 0.533573 0.043039 C\n0.537066 0.156971 0.435162 C\n0.537067 0.656973 0.935162 C\n0.757224 0.043772 0.354458 C\n0.757223 0.543774 0.854458 C\n0.350211 0.033573 0.543039 C\n0.447090 0.279403 0.049829 S\n0.447088 0.779403 0.549829 S\n0.951602 0.492886 0.451432 O\n0.872182 0.482002 0.183908 O\n0.872181 0.982002 0.683908 O\n0.118491 0.705351 0.229303 O\n0.118490 0.205352 0.729302 O\n0.951603 0.992887 0.951431 O\n",
"nsites": 24,
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"elements": [
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"volume": 294.03409953012937,
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"formula_full": "H4 C12 S2 O6",
"formula_reduced": "H2C6SO3",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 1
},
{
"id": "jvasp-112129",
"created_at": "2022-09-04T14:38:45.159924Z",
"updated_at": "2022-09-04T14:38:45.159942Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.602189 0.115475 -0.437349\n-1.973714 4.343801 -0.351658\n-0.374472 -0.049715 11.741427\nZn H C O\n1 14 9 4\ndirect\n0.476182 0.267920 0.829069 Zn\n0.573153 0.694569 0.452172 H\n0.589462 0.438110 0.114674 H\n0.289033 0.454943 0.190996 H\n0.103275 0.929328 0.382993 H\n0.010403 0.585921 0.294008 H\n0.496121 0.351241 0.365411 H\n0.011864 0.345313 0.476286 H\n0.559742 0.844691 0.002447 H\n0.273834 0.896448 0.080368 H\n0.917918 -0.006827 0.188751 H\n0.630093 -0.008671 0.274484 H\n0.237219 0.912860 0.560974 H\n0.937519 0.825182 0.645199 H\n0.699726 0.284681 0.556587 H\n0.100010 0.494036 0.960689 C\n0.362001 0.728242 0.048441 C\n0.486679 0.592440 0.148752 C\n0.738556 0.845993 0.236269 C\n0.868242 0.455429 0.512749 C\n0.688579 0.554302 0.414973 C\n0.080547 0.725476 0.602222 C\n0.291324 0.657690 0.695940 C\n0.904149 0.732135 0.332845 C\n0.128918 0.259986 0.914227 O\n0.439483 0.852351 0.784813 O\n0.318299 0.401738 0.684693 O\n0.845225 0.540622 0.937165 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.1183535709734621,
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"formula_full": "Zn1 H14 C9 O4",
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{
"id": "jvasp-116773",
"created_at": "2022-09-04T14:38:45.165350Z",
"updated_at": "2022-09-04T14:38:45.165377Z",
"structure_string": "Sr3 Ca1 Fe4 O12\n1.0\n5.389787 0.003138 0.006968\n-0.004277 7.598776 -0.028781\n0.018799 0.020711 5.390684\nSr Ca Fe O\n3 1 4 12\ndirect\n0.498716 0.749994 0.498699 Sr\n0.500468 0.250000 0.500406 Sr\n0.999660 0.750006 -0.000289 Sr\n0.003438 0.250010 0.003265 Ca\n0.000186 0.498081 0.499892 Fe\n0.499923 0.001918 0.000216 Fe\n0.000187 0.001913 0.499893 Fe\n0.499924 0.498089 0.000216 Fe\n0.757310 0.021523 0.757295 O\n0.757241 0.478497 0.757236 O\n0.248010 0.513489 0.248021 O\n0.247954 0.986503 0.247974 O\n0.250183 0.495937 0.749508 O\n0.984600 0.749995 0.514832 O\n0.513721 0.749995 0.983395 O\n0.014265 0.249999 0.473652 O\n0.749299 0.497299 0.250415 O\n0.475426 0.250005 0.015440 O\n0.250242 0.004061 0.749455 O\n0.749246 0.002691 0.250479 O\n",
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"elements": [
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"density_atomic": 0.09058710420197588,
"volume": 220.78197748111435,
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"formula_full": "Sr3 Ca1 Fe4 O12",
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{
"id": "jvasp-113192",
"created_at": "2022-09-04T14:38:46.877920Z",
"updated_at": "2022-09-04T14:38:46.877944Z",
"structure_string": "Ba4 Ce1 Mn3 O12\n1.0\n5.572066 -0.017523 8.482943\n2.523825 4.967750 8.482943\n-0.028658 -0.017523 10.149258\nBa Ce Mn O\n4 1 3 12\ndirect\n0.282652 0.282652 0.282652 Ba\n0.131081 0.131081 0.131080 Ba\n0.717348 0.717349 0.717347 Ba\n0.868920 0.868920 0.868918 Ba\n0.000000 0.000000 0.000000 Ce\n0.414049 0.414049 0.414048 Mn\n0.585952 0.585952 0.585950 Mn\n0.500000 0.500001 0.499999 Mn\n0.311238 0.776835 0.776833 O\n0.605807 0.605807 0.163399 O\n0.605807 0.163401 0.605806 O\n0.394193 0.394194 0.836599 O\n0.394194 0.836600 0.394192 O\n0.223166 0.223167 0.688762 O\n0.836600 0.394194 0.394192 O\n0.776834 0.311238 0.776833 O\n0.163401 0.605807 0.605806 O\n0.776835 0.776835 0.311236 O\n0.223167 0.688763 0.223165 O\n0.688763 0.223167 0.223165 O\n",
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"formula_full": "Ba4 Ce1 Mn3 O12",
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"spacegroup": 166
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{
"id": "jvasp-113188",
"created_at": "2022-09-04T14:38:46.863983Z",
"updated_at": "2022-09-04T14:38:46.864014Z",
"structure_string": "Ba2 Cu2 Si4 O12\n1.0\n6.263687 -0.052414 -4.057232\n-1.879011 5.975437 -4.057232\n0.038801 0.052414 7.462802\nBa Cu Si O\n2 2 4 12\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500001 Ba\n0.125838 0.125838 0.000000 Cu\n0.874163 0.874163 0.000002 Cu\n0.726586 0.273415 0.000001 Si\n0.273414 0.273414 0.546830 Si\n0.273415 0.726586 0.000001 Si\n0.726586 0.726586 0.453171 Si\n0.935180 0.935180 0.615610 O\n0.319569 0.319569 0.384391 O\n0.064821 0.680431 0.000001 O\n0.766093 0.500001 0.266094 O\n0.500000 0.766093 0.266094 O\n0.680431 0.064821 0.000001 O\n0.233907 0.500000 0.733907 O\n0.064821 0.064821 0.384391 O\n0.935180 0.319570 0.000001 O\n0.500000 0.233907 0.733907 O\n0.319570 0.935180 0.000001 O\n0.680431 0.680431 0.615610 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.07110724663701509,
"volume": 281.26528512761934,
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"formula_full": "Ba2 Cu2 Si4 O12",
"formula_reduced": "BaCu(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 139
},
{
"id": "jvasp-113041",
"created_at": "2022-09-04T14:38:43.670326Z",
"updated_at": "2022-09-04T14:38:43.670337Z",
"structure_string": "Ba6 Zr2 Ir4 O18\n1.0\n5.849788 0.000000 0.000000\n-2.924894 5.066064 0.000000\n-0.000000 -0.000000 14.547022\nBa Zr Ir O\n6 2 4 18\ndirect\n0.333334 0.666666 0.093544 Ba\n0.666667 0.333333 0.906456 Ba\n0.666667 0.333333 0.593544 Ba\n0.333334 0.666666 0.406456 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333334 0.666666 0.839280 Ir\n0.666667 0.333333 0.160720 Ir\n0.666667 0.333333 0.339280 Ir\n0.333334 0.666666 0.660720 Ir\n0.017058 0.508528 0.750000 O\n0.982943 0.491471 0.250000 O\n0.491472 0.982941 0.750000 O\n0.508529 0.017058 0.250000 O\n0.169135 0.830864 0.918165 O\n0.830865 0.169135 0.081834 O\n0.661731 0.830864 0.918165 O\n0.830865 0.169135 0.418166 O\n0.661731 0.830864 0.581834 O\n0.169135 0.830864 0.581834 O\n0.169135 0.338270 0.918165 O\n0.338270 0.169135 0.418166 O\n0.830866 0.661729 0.081834 O\n0.508529 0.491471 0.250000 O\n0.830866 0.661729 0.418166 O\n0.169135 0.338270 0.581834 O\n0.338270 0.169135 0.081834 O\n0.491472 0.508528 0.750000 O\n",
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"volume": 431.106821516611,
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"formula_full": "Ba6 Zr2 Ir4 O18",
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"spacegroup": 194
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{
"id": "jvasp-116776",
"created_at": "2022-09-04T14:38:45.186728Z",
"updated_at": "2022-09-04T14:38:45.186755Z",
"structure_string": "Li3 V4 Fe1 O12\n1.0\n5.357222 0.070817 1.590462\n-1.579238 6.233097 -1.489692\n-0.021192 0.070764 6.600048\nLi V Fe O\n3 4 1 12\ndirect\n0.749979 0.088279 0.088286 Li\n0.249996 0.288751 0.288753 Li\n0.750019 0.720656 0.720645 Li\n0.722659 0.180376 0.623707 V\n0.777342 0.623704 0.180372 V\n0.209644 0.388490 0.826162 V\n0.290352 0.826163 0.388495 V\n0.250000 0.931936 0.931936 Fe\n0.443219 0.590554 0.301693 O\n0.056785 0.301693 0.590557 O\n0.949711 0.670181 0.378582 O\n0.550293 0.378591 0.670183 O\n0.308469 0.000006 0.213579 O\n0.881006 0.813091 0.008778 O\n0.825395 0.389529 0.018808 O\n0.674604 0.018816 0.389535 O\n0.294693 0.656012 0.910836 O\n0.618990 0.008768 0.813082 O\n0.191547 0.213587 0.000004 O\n0.205295 0.910823 0.656014 O\n",
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"elements": [
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],
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"volume": 221.7268119575849,
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"formula_full": "Li3 V4 Fe1 O12",
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"formula_anonymous": "AB3C4D12",
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},
{
"id": "jvasp-116782",
"created_at": "2022-09-04T14:38:45.192790Z",
"updated_at": "2022-09-04T14:38:45.192817Z",
"structure_string": "Na4 Fe2 Ni2 F14\n1.0\n6.404953 -0.006117 -3.499312\n-2.104545 5.901176 -3.743749\n-0.006029 0.006117 7.298532\nNa Fe Ni F\n4 2 2 14\ndirect\n0.499999 0.500000 -0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 -0.000000 Na\n0.499999 0.500000 0.500000 Na\n-0.000000 0.500001 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Ni\n-0.000000 0.500000 -0.000000 Ni\n0.639180 0.906487 0.732696 F\n0.360819 0.093514 0.267304 F\n0.899292 0.750000 0.149292 F\n0.100707 0.250001 0.850707 F\n0.679559 0.322024 0.767395 F\n0.320440 0.087836 0.642464 F\n0.679559 0.912165 0.357536 F\n0.054628 0.412165 0.232605 F\n0.320440 0.677977 0.232605 F\n0.673789 0.406486 0.267304 F\n0.054628 0.822024 0.642464 F\n0.945371 0.587836 0.767395 F\n0.945371 0.177976 0.357536 F\n0.326209 0.593515 0.732696 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Ni",
"F"
],
"chemical_system": "F-Fe-Na-Ni",
"density": 3.5338611013256287,
"density_atomic": 0.0797581282551746,
"volume": 275.8339555012397,
"volume_molar": 7.550504120072917,
"formula_full": "Na4 Fe2 Ni2 F14",
"formula_reduced": "Na2FeNiF7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 0.0028216252272727,
"spacegroup": 74
}
]
}