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{
"id": "jvasp-25203",
"created_at": "2022-09-04T14:38:29.512812Z",
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"structure_string": "O24\n1.0\n6.491092 0.000000 0.000000\n0.000000 6.724624 0.000000\n0.000000 0.000000 7.577543\nO\n24\ndirect\n0.769788 0.368347 0.014383 O\n0.538197 0.461202 0.819095 O\n0.230212 0.868347 0.485617 O\n0.159360 0.325528 0.621010 O\n0.840640 0.674471 0.378989 O\n0.730212 0.868347 0.014383 O\n0.340640 0.825528 0.621010 O\n0.659360 0.325528 0.878989 O\n0.461803 0.538798 0.180904 O\n0.961803 0.961201 0.819095 O\n0.230212 0.631652 0.985617 O\n0.769788 0.131652 0.514383 O\n0.538197 0.038798 0.319095 O\n0.038197 0.461202 0.680904 O\n0.961803 0.538798 0.319095 O\n0.038197 0.038798 0.180904 O\n0.659360 0.174472 0.378989 O\n0.159360 0.174472 0.121011 O\n0.269788 0.368347 0.485617 O\n0.730212 0.631652 0.514383 O\n0.269788 0.131652 0.985617 O\n0.461803 0.961201 0.680904 O\n0.840640 0.825528 0.878989 O\n0.340640 0.674471 0.121011 O\n",
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{
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"updated_at": "2022-09-04T14:38:29.961265Z",
"structure_string": "Ni8 W12 N4\n1.0\n6.682476 -0.000000 0.000000\n-0.000000 6.682476 -0.000000\n-0.000000 -0.000000 6.682476\nNi W N\n8 12 4\ndirect\n0.065528 0.065528 0.065528 Ni\n0.315529 0.184472 0.815529 Ni\n0.815529 0.315529 0.184472 Ni\n0.184472 0.815529 0.315529 Ni\n0.434472 0.934472 0.565529 Ni\n0.565529 0.434472 0.934472 Ni\n0.934472 0.565529 0.434472 Ni\n0.684472 0.684472 0.684472 Ni\n0.299836 0.549836 0.625000 W\n0.375000 0.799836 0.950165 W\n0.549836 0.625000 0.299836 W\n0.625000 0.299836 0.549836 W\n0.049835 0.875000 0.700165 W\n0.700165 0.049835 0.875000 W\n0.875000 0.700165 0.049835 W\n0.125000 0.200165 0.450165 W\n0.950165 0.375000 0.799836 W\n0.450165 0.125000 0.200165 W\n0.200165 0.450165 0.125000 W\n0.799836 0.950165 0.375000 W\n0.125000 0.625000 0.875000 N\n0.375000 0.375000 0.375000 N\n0.625000 0.875000 0.125000 N\n0.875000 0.125000 0.625000 N\n",
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{
"id": "jvasp-4204",
"created_at": "2022-09-04T14:38:17.227380Z",
"updated_at": "2022-09-04T14:38:17.227397Z",
"structure_string": "Pd8 Br16\n1.0\n3.963941 0.000000 0.000000\n0.000000 6.642314 0.033801\n0.000000 1.323632 25.079975\nPd Br\n8 16\ndirect\n0.750000 0.624999 0.875000 Pd\n0.250000 0.375000 0.125000 Pd\n0.750000 0.625000 0.375000 Pd\n0.750000 0.125000 0.875000 Pd\n0.250000 0.874999 0.625000 Pd\n0.250000 0.874999 0.125000 Pd\n0.750000 0.125000 0.375000 Pd\n0.250000 0.375000 0.625000 Pd\n0.570052 0.360511 0.941952 Br\n0.070052 0.639488 0.558048 Br\n0.429948 0.639489 0.058048 Br\n0.929948 0.360511 0.441952 Br\n0.570052 0.389488 0.808048 Br\n0.429948 0.139489 0.558048 Br\n0.929948 0.860510 0.941952 Br\n0.929948 0.889488 0.808048 Br\n0.429948 0.110511 0.691952 Br\n0.070052 0.110511 0.191952 Br\n0.570052 0.889488 0.308048 Br\n0.929948 0.389489 0.308048 Br\n0.429948 0.610511 0.191952 Br\n0.070052 0.610511 0.691952 Br\n0.070052 0.139489 0.058048 Br\n0.570052 0.860510 0.441952 Br\n",
"nsites": 24,
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"density": 5.3571743804879315,
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"volume": 660.1718939490933,
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{
"id": "jvasp-55286",
"created_at": "2022-09-04T14:38:12.321566Z",
"updated_at": "2022-09-04T14:38:12.321585Z",
"structure_string": "Sr3 Cu6 Ge3 S12\n1.0\n3.087702 -5.348056 -0.000000\n3.087702 5.348056 0.000000\n-0.000000 0.000000 15.317464\nSr Cu Ge S\n3 6 3 12\ndirect\n0.778903 0.666658 0.917134 Sr\n0.333342 0.112245 0.583802 Sr\n0.887755 0.221096 0.250468 Sr\n0.674624 0.592184 0.162008 Cu\n0.258923 0.007986 0.338908 Cu\n0.749063 0.741076 0.672242 Cu\n0.407816 0.082440 0.828675 Cu\n0.917559 0.325375 0.495341 Cu\n0.992014 0.250936 0.005575 Cu\n0.333319 0.954037 0.083795 Ge\n0.620717 0.666680 0.417128 Ge\n0.045963 0.379282 0.750461 Ge\n0.828616 0.633069 0.532461 S\n0.097237 0.768164 0.748133 S\n0.231836 0.329073 0.414800 S\n0.670926 0.902762 0.081467 S\n0.434837 0.430572 0.752801 S\n0.569427 0.004264 0.419467 S\n0.995735 0.565162 0.086134 S\n0.299699 0.161921 0.968459 S\n0.838079 0.137778 0.635126 S\n0.366930 0.195546 0.199127 S\n0.804453 0.171383 0.865794 S\n0.862221 0.700300 0.301793 S\n",
"nsites": 24,
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"density_atomic": 0.04744200691643287,
"volume": 505.88079130537216,
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{
"id": "jvasp-44605",
"created_at": "2022-09-04T14:38:29.544978Z",
"updated_at": "2022-09-04T14:38:29.545008Z",
"structure_string": "Mn5 Fe3 O16\n1.0\n-5.623940 -0.000799 0.000639\n2.811331 4.876816 -0.047544\n-0.001012 -0.008790 -8.692479\nMn Fe O\n5 3 16\ndirect\n0.666314 0.332610 0.512237 Mn\n0.830355 0.660695 0.787844 Mn\n0.332714 0.665411 0.013100 Mn\n0.665955 0.833447 0.288905 Mn\n0.167513 0.833448 0.288907 Mn\n0.835488 0.167006 0.791010 Fe\n0.331530 0.167006 0.791012 Fe\n0.167585 0.335152 0.292833 Fe\n0.666723 0.835811 0.898600 O\n0.332646 0.665268 0.401660 O\n0.042105 0.520815 0.159705 O\n0.478728 0.520813 0.159704 O\n0.831179 0.662339 0.401051 O\n0.169515 0.339021 0.898517 O\n0.514896 0.475444 0.659743 O\n-0.000425 -0.000867 0.680359 O\n0.339568 0.169879 0.398952 O\n0.002440 0.004863 0.181449 O\n0.480295 0.960573 0.157637 O\n0.663485 0.326957 0.900635 O\n0.521599 0.043186 0.663117 O\n0.830329 0.169877 0.398952 O\n0.960562 0.475444 0.659741 O\n0.169098 0.835812 0.898603 O\n",
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"elements": [
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"density": 4.863503953136863,
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"volume": 238.390743257284,
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"formula_full": "Mn5 Fe3 O16",
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},
{
"id": "jvasp-34700",
"created_at": "2022-09-04T14:38:12.174139Z",
"updated_at": "2022-09-04T14:38:12.174167Z",
"structure_string": "Na8 Pt4 O12\n1.0\n5.469389 -0.001368 -0.463668\n-2.793728 4.702054 -0.463668\n-0.021160 -0.037173 10.706085\nNa Pt O\n8 4 12\ndirect\n0.084707 0.915292 0.750000 Na\n0.159231 0.318739 -0.000085 Na\n0.915292 0.084707 0.250000 Na\n0.681260 0.840768 0.500085 Na\n0.840768 0.681260 0.000085 Na\n0.500000 -0.000000 -0.000000 Na\n0.318739 0.159232 0.499915 Na\n-0.000000 0.500000 0.500000 Na\n0.750530 0.249470 0.750000 Pt\n0.417463 0.582537 0.750000 Pt\n0.249469 0.750530 0.250000 Pt\n0.582536 0.417463 0.250000 Pt\n0.048979 0.240178 0.645026 O\n0.311870 0.480275 0.355023 O\n0.590787 0.119525 0.355142 O\n0.480275 0.311870 0.855023 O\n0.688130 0.519724 0.644977 O\n0.119525 0.590787 0.855142 O\n0.880474 0.409213 0.144858 O\n0.759822 0.951020 0.854975 O\n0.409213 0.880474 0.644858 O\n0.951020 0.759822 0.354974 O\n0.240177 0.048979 0.145025 O\n0.519724 0.688129 0.144977 O\n",
"nsites": 24,
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"elements": [
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"density": 6.979185089243833,
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"volume": 275.1027825744059,
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"formula_full": "Na8 Pt4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-14127",
"created_at": "2022-09-04T14:38:11.024017Z",
"updated_at": "2022-09-04T14:38:11.024036Z",
"structure_string": "S8 Cl16\n1.0\n3.999935 0.000000 0.000000\n0.000000 9.090188 0.000000\n0.000000 0.000000 16.884987\nS Cl\n8 16\ndirect\n0.239044 0.301735 0.308156 S\n0.739045 0.198265 0.691844 S\n0.760957 0.801736 0.191844 S\n0.260956 0.698265 0.808156 S\n0.629617 0.289174 0.144136 S\n0.129616 0.210826 0.855864 S\n0.370385 0.789174 0.355864 S\n0.870385 0.710826 0.644136 S\n0.926872 0.368229 0.926376 Cl\n0.426871 0.131771 0.073624 Cl\n0.025715 0.521674 0.590496 Cl\n0.525715 0.978326 0.409504 Cl\n0.974287 0.021674 0.909504 Cl\n0.474286 0.478326 0.090496 Cl\n0.440289 0.501777 0.765611 Cl\n0.470051 0.706156 0.920447 Cl\n0.559713 0.001777 0.734389 Cl\n0.059712 0.498223 0.265611 Cl\n0.573130 0.631771 0.426376 Cl\n-0.029950 0.793844 0.079554 Cl\n0.529950 0.206156 0.579554 Cl\n0.029950 0.293844 0.420447 Cl\n0.940289 0.998223 0.234389 Cl\n0.073129 0.868229 0.573624 Cl\n",
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"elements": [
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{
"id": "jvasp-44786",
"created_at": "2022-09-04T14:38:11.172373Z",
"updated_at": "2022-09-04T14:38:11.172395Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184448 0.007013 0.042159\n2.579349 4.497277 -0.042159\n-0.129544 0.223288 10.172443\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.327078 0.656247 0.333562 Li\n0.343754 0.672922 0.833562 Li\n0.653995 0.335560 0.587108 Li\n0.664441 0.346006 0.087108 Li\n0.329238 0.006804 0.115326 Mn\n0.993197 0.670763 0.615326 Mn\n0.678538 0.003613 0.866973 Fe\n0.996388 0.321463 0.366973 Fe\n0.664061 0.000325 0.372885 B\n0.998256 0.668979 0.124240 B\n-0.000325 0.335940 0.872884 B\n0.331021 0.001745 0.624240 B\n0.752506 0.935668 0.084623 O\n0.064332 0.247495 0.584623 O\n0.257788 0.065660 0.897466 O\n0.016943 0.586456 0.839347 O\n0.577133 0.034551 0.652614 O\n0.274354 0.644854 0.138202 O\n0.355147 0.725646 0.638202 O\n0.644616 0.276384 0.385755 O\n0.723617 0.355384 0.885754 O\n0.413545 0.983058 0.339348 O\n0.965450 0.422867 0.152614 O\n0.934342 0.742212 0.397466 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.393778563469228,
"density_atomic": 0.10122596147439701,
"volume": 237.09332715076553,
"volume_molar": 5.949205788994332,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
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{
"id": "jvasp-29605",
"created_at": "2022-09-04T14:38:30.677402Z",
"updated_at": "2022-09-04T14:38:30.677418Z",
"structure_string": "Cd8 I16\n1.0\n4.286489 -0.000000 -0.000000\n-2.143245 3.712209 -0.000000\n-0.000000 -0.000000 55.019231\nCd I\n8 16\ndirect\n0.000000 0.000000 0.781269 Cd\n0.000000 0.000000 0.406276 Cd\n0.000000 0.000000 0.906210 Cd\n0.666667 0.333333 0.031238 Cd\n0.666667 0.333333 0.281249 Cd\n0.000000 0.000000 0.156242 Cd\n0.666667 0.333333 0.656222 Cd\n0.000000 0.000000 0.531209 Cd\n0.666667 0.333333 0.374773 I\n0.000000 0.000000 0.624724 I\n0.333334 0.666667 0.937746 I\n0.333334 0.666667 0.312784 I\n0.666667 0.333333 0.749762 I\n0.666667 0.333333 0.874712 I\n0.333334 0.666667 0.187775 I\n0.000000 0.000000 0.249753 I\n0.333334 0.666667 0.437795 I\n0.333334 0.666667 0.062774 I\n-0.000000 -0.000000 -0.000260 I\n0.666667 0.333333 0.124744 I\n0.333334 0.666667 0.562743 I\n0.333334 0.666667 0.812789 I\n0.666667 0.333333 0.499710 I\n0.333334 0.666667 0.687758 I\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.027413380415030112,
"volume": 875.4848777001381,
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"formula_full": "Cd8 I16",
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"spacegroup": 156
},
{
"id": "jvasp-44704",
"created_at": "2022-09-04T14:38:11.033144Z",
"updated_at": "2022-09-04T14:38:11.033163Z",
"structure_string": "Li5 Mn7 O12\n1.0\n5.102361 0.099011 -0.076688\n2.316332 4.547361 0.076688\n-0.587868 0.938628 9.742438\nLi Mn O\n5 7 12\ndirect\n0.157359 0.662322 0.507947 Li\n0.331700 0.842858 0.990496 Li\n0.662321 0.157360 0.992053 Li\n0.842857 0.331701 0.509504 Li\n0.920910 0.920911 0.750000 Li\n0.583888 0.583888 0.750000 Mn\n0.416599 0.416599 0.250000 Mn\n0.507558 -0.003803 0.503715 Mn\n0.745459 0.745459 0.250000 Mn\n-0.003804 0.507558 0.996285 Mn\n0.074267 0.074267 0.250000 Mn\n0.254174 0.254174 0.750000 Mn\n0.798237 0.004780 0.376882 O\n0.994184 0.213299 0.872825 O\n0.213298 0.994185 0.627175 O\n0.167670 0.341029 0.378690 O\n0.341028 0.167670 0.121310 O\n0.310887 0.523571 0.864832 O\n0.523570 0.310888 0.635169 O\n0.473603 0.691811 0.365963 O\n0.691811 0.473604 0.134037 O\n0.651754 0.835876 0.877802 O\n0.835875 0.651755 0.622198 O\n0.004779 0.798237 0.123119 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Li-Mn-O",
"density": 4.5502885635278085,
"density_atomic": 0.10759006811706215,
"volume": 223.0689172339502,
"volume_molar": 5.597301744848493,
"formula_full": "Li5 Mn7 O12",
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"spacegroup": 5
},
{
"id": "jvasp-54976",
"created_at": "2022-09-04T14:38:10.749855Z",
"updated_at": "2022-09-04T14:38:10.749870Z",
"structure_string": "K8 Cu4 Br12\n1.0\n4.300463 0.000000 0.000000\n0.000000 12.518902 0.000000\n0.000000 0.000000 13.169985\nK Cu Br\n8 4 12\ndirect\n0.250000 0.177680 0.514759 K\n0.250000 0.513724 0.321975 K\n0.749999 0.822320 0.485240 K\n0.749999 0.486276 0.678024 K\n0.749999 0.986275 0.821975 K\n0.250000 0.677679 0.985240 K\n0.749999 0.322320 0.014760 K\n0.250000 0.013724 0.178025 K\n0.250000 0.255280 0.802458 Cu\n0.250000 0.755280 0.697542 Cu\n0.749999 0.744720 0.197542 Cu\n0.749999 0.244720 0.302458 Cu\n0.749999 0.370394 0.447516 Br\n0.749999 0.722322 0.793547 Br\n0.749999 0.222322 0.706452 Br\n0.250000 0.443120 0.862732 Br\n0.250000 0.943120 0.637267 Br\n0.250000 0.777678 0.293547 Br\n0.250000 0.277678 0.206452 Br\n0.250000 0.629606 0.552484 Br\n0.250000 0.129606 0.947515 Br\n0.749999 0.056880 0.362732 Br\n0.749999 0.870394 0.052484 Br\n0.749999 0.556880 0.137268 Br\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Br-Cu-K",
"density": 3.5734294292582347,
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"volume": 709.0334682397917,
"volume_molar": 17.79124728871256,
"formula_full": "K8 Cu4 Br12",
"formula_reduced": "K2CuBr3",
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"spacegroup": 62
},
{
"id": "jvasp-54959",
"created_at": "2022-09-04T14:38:28.516429Z",
"updated_at": "2022-09-04T14:38:28.516450Z",
"structure_string": "K4 C8 N12\n1.0\n6.358381 -0.000000 0.000000\n-0.000000 6.955949 0.000000\n0.000000 0.000000 8.472787\nK C N\n4 8 12\ndirect\n0.750000 0.500000 0.321556 K\n0.750000 0.000000 0.321556 K\n0.250000 0.500000 0.678444 K\n0.250000 0.000000 0.678444 K\n0.732326 0.750000 0.682227 C\n0.863074 0.750000 0.938438 C\n0.267674 0.250000 0.317773 C\n0.636926 0.250000 0.938438 C\n0.363073 0.750000 0.061562 C\n0.767674 0.250000 0.682227 C\n0.136927 0.250000 0.061562 C\n0.232326 0.750000 0.317773 C\n0.617643 0.250000 0.785311 N\n0.388770 0.250000 0.423840 N\n0.866918 0.750000 0.077221 N\n0.382357 0.750000 0.214689 N\n0.111230 0.750000 0.423840 N\n0.882357 0.750000 0.785311 N\n0.133082 0.250000 0.922779 N\n0.611230 0.750000 0.576161 N\n0.366918 0.750000 0.922779 N\n0.888770 0.250000 0.576161 N\n0.117643 0.250000 0.214689 N\n0.633082 0.250000 0.077221 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"C",
"N"
],
"chemical_system": "C-K-N",
"density": 1.8635755754523038,
"density_atomic": 0.06404452606615252,
"volume": 374.739286464702,
"volume_molar": 9.403053047468326,
"formula_full": "K4 C8 N12",
"formula_reduced": "KC2N3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 4.893967958333333,
"spacegroup": 57
}
]
}