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{
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"results": [
{
"id": "jvasp-19086",
"created_at": "2022-09-04T14:37:01.304909Z",
"updated_at": "2022-09-04T14:37:01.304930Z",
"structure_string": "K8 C4 O12\n1.0\n0.000000 5.654929 0.125034\n9.893258 0.000000 0.000000\n0.000000 -1.054356 -6.652638\nK C O\n8 4 12\ndirect\n0.734715 0.759937 0.467907 K\n0.265285 0.259936 0.032094 K\n0.265285 0.240064 0.532094 K\n0.734715 0.740064 0.967907 K\n0.240333 0.582518 0.713615 K\n0.759667 0.082518 0.786386 K\n0.759667 0.417482 0.286386 K\n0.240333 0.917482 0.213615 K\n0.753740 0.417477 0.753209 C\n0.753740 0.082523 0.253209 C\n0.246260 0.582524 0.246792 C\n0.246259 0.917477 0.746792 C\n0.266635 0.043240 0.804604 O\n0.061927 0.847508 0.779505 O\n0.938072 0.347508 0.720496 O\n0.938072 0.152493 0.220496 O\n0.061928 0.652493 0.279505 O\n0.409723 0.861997 0.659904 O\n0.409724 0.638003 0.159904 O\n0.590276 0.138003 0.340097 O\n0.590276 0.361997 0.840097 O\n0.733365 0.956760 0.195397 O\n0.266635 0.456760 0.304604 O\n0.733365 0.543240 0.695397 O\n",
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{
"id": "jvasp-55563",
"created_at": "2022-09-04T14:37:02.236018Z",
"updated_at": "2022-09-04T14:37:02.236047Z",
"structure_string": "Ce6 F18\n1.0\n3.554637 -6.156812 0.000000\n3.554637 6.156812 -0.000000\n-0.000000 -0.000000 7.098744\nCe F\n6 18\ndirect\n0.000000 0.323096 0.000000 Ce\n0.676905 1.000001 0.500000 Ce\n0.323096 0.323096 0.500000 Ce\n0.676905 0.676905 0.000000 Ce\n0.323096 0.000000 0.000000 Ce\n1.000001 0.676905 0.500000 Ce\n0.666667 0.333333 0.500185 F\n0.333333 0.666667 0.000185 F\n0.333333 0.666667 0.499815 F\n0.666667 0.333333 0.999814 F\n0.999926 0.343424 0.333566 F\n0.656577 0.656502 0.333566 F\n0.343498 0.000075 0.333566 F\n0.656502 0.999926 0.833566 F\n0.343424 0.343499 0.833566 F\n0.000075 0.656577 0.833566 F\n0.000000 0.000000 0.250000 F\n0.999926 0.656502 0.166433 F\n0.656577 0.000075 0.166433 F\n0.343424 0.999926 0.666433 F\n0.000075 0.343498 0.666433 F\n0.343499 0.343424 0.166433 F\n0.656502 0.656577 0.666433 F\n0.000000 0.000000 0.750000 F\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.0772411234462935,
"volume": 310.7153149667409,
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"formula_full": "Ce6 F18",
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"spacegroup": 193
},
{
"id": "jvasp-48639",
"created_at": "2022-09-04T14:37:00.986538Z",
"updated_at": "2022-09-04T14:37:00.986566Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.584220 -0.001928 0.013456\n-0.001928 4.584220 0.013456\n0.036318 0.036318 12.408417\nMn O F\n8 8 8\ndirect\n0.979346 0.961029 0.000074 Mn\n0.038971 0.020654 0.249927 Mn\n0.981798 0.951221 0.500526 Mn\n0.048780 0.018202 0.749475 Mn\n0.475480 0.524520 0.625000 Mn\n0.539559 0.460441 0.125000 Mn\n0.477124 0.519699 0.375589 Mn\n0.480302 0.522877 0.874411 Mn\n0.831061 0.168939 0.125000 O\n0.666895 0.688123 0.502218 O\n0.688912 0.666773 -0.000951 O\n0.311877 0.333105 0.747783 O\n0.333227 0.311088 0.250951 O\n0.187961 0.813960 0.875478 O\n0.184207 0.815793 0.625000 O\n0.186040 0.812040 0.374523 O\n0.234561 0.765439 0.125000 F\n0.287211 0.265521 0.997493 F\n0.257184 0.282958 0.498516 F\n0.734480 0.712789 0.252508 F\n0.717043 0.742816 0.751485 F\n0.777271 0.203382 0.384531 F\n0.784094 0.215906 0.625000 F\n0.796618 0.222730 0.865470 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"O",
"F"
],
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"density": 4.581758333987951,
"density_atomic": 0.09203891721937552,
"volume": 260.7592605940355,
"volume_molar": 6.543037382378346,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
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"spacegroup": 5
},
{
"id": "jvasp-59076",
"created_at": "2022-09-04T14:37:01.415545Z",
"updated_at": "2022-09-04T14:37:01.415576Z",
"structure_string": "Dy8 Br16\n1.0\n6.635516 0.000000 0.000000\n-0.000000 7.608340 0.000000\n0.000000 0.000000 12.858474\nDy Br\n8 16\ndirect\n0.675066 0.048662 0.096308 Dy\n0.175066 0.951338 0.403692 Dy\n0.824935 0.548661 0.903692 Dy\n0.324934 0.451338 0.596307 Dy\n0.324934 0.951338 0.903692 Dy\n0.824935 0.048662 0.596307 Dy\n0.175066 0.451338 0.096308 Dy\n0.675066 0.548661 0.403692 Dy\n0.702975 0.380899 0.704889 Br\n0.202975 0.619101 0.795110 Br\n0.202975 0.119101 0.704889 Br\n0.702975 0.880899 0.795110 Br\n0.297025 0.619101 0.295111 Br\n0.797026 0.380899 0.204889 Br\n0.019497 0.296233 0.453598 Br\n0.980503 0.703767 0.546402 Br\n0.480503 0.796233 0.546402 Br\n0.980503 0.203767 0.953597 Br\n0.297025 0.119101 0.204889 Br\n0.480503 0.296233 0.953597 Br\n0.519498 0.203767 0.453598 Br\n0.019497 0.796233 0.046402 Br\n0.519498 0.703767 0.046402 Br\n0.797026 0.880899 0.295111 Br\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Br-Dy",
"density": 6.595627588478688,
"density_atomic": 0.036970659510857005,
"volume": 649.1634262827264,
"volume_molar": 16.288973038826924,
"formula_full": "Dy8 Br16",
"formula_reduced": "DyBr2",
"formula_anonymous": "AB2",
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"spacegroup": 61
},
{
"id": "jvasp-48632",
"created_at": "2022-09-04T14:37:00.976979Z",
"updated_at": "2022-09-04T14:37:00.977001Z",
"structure_string": "Co8 O12 F4\n1.0\n4.368350 -0.111038 0.000000\n-0.111038 4.368350 -0.000000\n-0.000000 0.000000 11.602261\nCo O F\n8 12 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.989535 0.010464 0.250000 Co\n0.000000 0.000000 0.500000 Co\n0.010464 0.989535 0.750000 Co\n0.526266 0.473734 0.125211 Co\n0.473734 0.526266 0.625211 Co\n0.526266 0.473734 0.374789 Co\n0.473734 0.526266 0.874789 Co\n0.813575 0.186425 0.374728 O\n0.813575 0.186425 0.125271 O\n0.681327 0.711558 0.750000 O\n0.695746 0.695746 0.500000 O\n0.711558 0.681327 0.250000 O\n0.695746 0.695746 0.000000 O\n0.318672 0.288442 0.250000 O\n0.288442 0.318672 0.750000 O\n0.304253 0.304253 0.000000 O\n0.186425 0.813575 0.874728 O\n0.186425 0.813575 0.625271 O\n0.304253 0.304253 0.500000 O\n0.787152 0.212847 0.628721 F\n0.212847 0.787152 0.128721 F\n0.212847 0.787152 0.371279 F\n0.787152 0.212847 0.871279 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-F-O",
"density": 5.549607613734295,
"density_atomic": 0.10847120122544371,
"volume": 221.25688412096616,
"volume_molar": 5.551833751231113,
"formula_full": "Co8 O12 F4",
"formula_reduced": "Co2O3F",
"formula_anonymous": "AB2C3",
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"spacegroup": 63
},
{
"id": "jvasp-29847",
"created_at": "2022-09-04T14:37:02.153356Z",
"updated_at": "2022-09-04T14:37:02.153367Z",
"structure_string": "Ti6 H4 O14\n1.0\n7.930088 1.878857 -1.642714\n-7.930088 1.878857 1.642714\n-0.043171 0.000000 9.271685\nTi H O\n6 4 14\ndirect\n0.768831 0.231170 0.785133 Ti\n0.232464 0.767538 0.212404 Ti\n0.824183 0.175818 0.486635 Ti\n0.167426 0.832575 0.522295 Ti\n0.880953 0.119048 0.168319 Ti\n0.117018 0.882983 0.826571 Ti\n0.072332 0.927670 0.242424 H\n0.980838 0.019163 0.469668 H\n-0.000174 0.000174 0.035203 H\n0.954548 0.045454 0.792642 H\n0.291748 0.708254 0.454520 O\n0.703744 0.296257 0.541906 O\n0.352032 0.647969 0.181894 O\n0.649294 0.350707 0.817379 O\n0.010938 0.989063 0.863615 O\n0.990820 0.009182 0.140704 O\n0.173165 0.826836 0.030752 O\n0.923268 0.076733 0.403821 O\n0.132883 0.867119 0.310888 O\n0.862951 0.137050 0.683694 O\n0.763407 0.236594 0.253479 O\n0.829631 0.170371 0.968635 O\n0.076298 0.923704 0.599458 O\n0.237990 0.762012 0.742676 O\n",
"nsites": 24,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-O-Ti",
"density": 3.0995955219965396,
"density_atomic": 0.08695007034116245,
"volume": 276.0204782564543,
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"formula_full": "Ti6 H4 O14",
"formula_reduced": "Ti3H2O7",
"formula_anonymous": "A2B3C7",
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"spacegroup": 8
},
{
"id": "jvasp-58988",
"created_at": "2022-09-04T14:37:02.248865Z",
"updated_at": "2022-09-04T14:37:02.248886Z",
"structure_string": "Na12 B4 P8\n1.0\n0.000000 6.968923 0.005450\n9.235015 0.000000 0.000000\n0.000000 -3.259183 -8.516702\nNa B P\n12 4 8\ndirect\n0.736906 0.285341 0.818028 Na\n0.757675 0.932285 0.023460 Na\n0.263094 0.714659 0.181972 Na\n0.736906 0.214659 0.318028 Na\n0.778271 0.524139 0.110395 Na\n0.221729 0.024140 0.389605 Na\n0.263094 0.785341 0.681971 Na\n0.778271 0.975860 0.610395 Na\n0.757675 0.567714 0.523460 Na\n0.242325 0.432286 0.476540 Na\n0.242325 0.067714 0.976540 Na\n0.221729 0.475860 0.889605 Na\n0.225490 0.327596 0.182036 B\n0.774510 0.827595 0.317964 B\n0.225490 0.172404 0.682036 B\n0.774510 0.672404 0.817964 B\n0.002923 0.722317 0.364336 P\n0.447267 0.439674 0.231730 P\n0.552733 0.939674 0.268270 P\n0.552733 0.560326 0.768270 P\n0.447267 0.060326 0.731729 P\n0.997077 0.277682 0.635664 P\n0.002923 0.777682 0.864336 P\n0.997077 0.222317 0.135664 P\n",
"nsites": 24,
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],
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"density": 1.7179855302015155,
"density_atomic": 0.04379923359769685,
"volume": 547.9547934661126,
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"formula_full": "Na12 B4 P8",
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},
{
"id": "jvasp-48582",
"created_at": "2022-09-04T14:36:43.680321Z",
"updated_at": "2022-09-04T14:36:43.680335Z",
"structure_string": "Li6 Mn5 Sb1 O12\n1.0\n2.464886 -4.635380 -0.201494\n-5.248558 -0.122642 -0.201494\n-0.428128 -0.731782 -10.321360\nLi Mn Sb O\n6 5 1 12\ndirect\n0.593014 0.926438 0.288018 Li\n0.741434 0.741434 0.716375 Li\n0.073564 0.406992 0.711984 Li\n0.926438 0.593014 0.288018 Li\n0.258569 0.258569 0.283624 Li\n0.406992 0.073565 0.711984 Li\n0.164672 0.835328 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.835328 0.164672 0.500000 Mn\n0.333395 0.666605 -0.000000 Mn\n0.666605 0.333395 -0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.339391 0.009638 0.893245 O\n0.990362 0.660609 0.106754 O\n0.430234 0.755132 0.613417 O\n0.906994 0.906994 0.382894 O\n0.244868 0.569765 0.386583 O\n0.705068 0.705068 0.901424 O\n0.294932 0.294932 0.098575 O\n0.755132 0.430235 0.613417 O\n0.093005 0.093006 0.617105 O\n0.569765 0.244868 0.386583 O\n0.009637 0.339391 0.893245 O\n0.660609 0.990362 0.106754 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.14039229525494,
"density_atomic": 0.09497334207563343,
"volume": 252.70248972482452,
"volume_molar": 6.3408748480222785,
"formula_full": "Li6 Mn5 Sb1 O12",
"formula_reduced": "Li6Mn5SbO12",
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"spacegroup": 12
},
{
"id": "jvasp-76237",
"created_at": "2022-09-04T14:37:02.914537Z",
"updated_at": "2022-09-04T14:37:02.914550Z",
"structure_string": "Tb16 Cd4 Rh4\n1.0\n8.299929 0.000000 4.791966\n2.766643 7.825249 4.791966\n-0.000000 0.000000 9.583932\nTb Cd Rh\n16 4 4\ndirect\n0.949896 0.350034 0.350035 Tb\n0.189384 0.810615 0.810615 Tb\n0.563987 0.936013 0.936013 Tb\n0.936013 0.563987 0.563988 Tb\n0.810615 0.189384 0.189385 Tb\n0.936012 0.936013 0.563988 Tb\n0.350034 0.350034 0.350035 Tb\n0.189384 0.810615 0.189385 Tb\n0.350034 0.350034 0.949896 Tb\n0.810615 0.810615 0.189385 Tb\n0.810615 0.189384 0.810615 Tb\n0.563987 0.563987 0.936013 Tb\n0.189384 0.189384 0.810615 Tb\n0.936013 0.563987 0.936013 Tb\n0.563987 0.936013 0.563988 Tb\n0.350034 0.949896 0.350035 Tb\n0.255114 0.581629 0.581629 Cd\n0.581628 0.581629 0.581629 Cd\n0.581628 0.581629 0.255115 Cd\n0.581628 0.255115 0.581629 Cd\n0.142492 0.572525 0.142492 Rh\n0.142492 0.142492 0.572525 Rh\n0.142492 0.142492 0.142492 Rh\n0.572525 0.142492 0.142492 Rh\n",
"nsites": 24,
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"elements": [
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],
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"density": 9.080954864501303,
"density_atomic": 0.03855626664125313,
"volume": 622.4669059198094,
"volume_molar": 15.619097191211539,
"formula_full": "Tb16 Cd4 Rh4",
"formula_reduced": "Tb4CdRh",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.155696058333333,
"spacegroup": 216
},
{
"id": "jvasp-76235",
"created_at": "2022-09-04T14:37:05.328896Z",
"updated_at": "2022-09-04T14:37:05.328929Z",
"structure_string": "Tb16 Mg4 Ir4\n1.0\n8.390647 0.000000 4.844342\n2.796883 7.910778 4.844342\n-0.000000 0.000000 9.688685\nTb Mg Ir\n16 4 4\ndirect\n0.811952 0.811952 0.188048 Tb\n0.040562 0.653146 0.653146 Tb\n0.653146 0.040562 0.653146 Tb\n0.188048 0.811952 0.188048 Tb\n0.436438 0.436438 0.063562 Tb\n0.436438 0.063562 0.436438 Tb\n0.063562 0.436438 0.436438 Tb\n0.188048 0.811952 0.811951 Tb\n0.063562 0.063562 0.436438 Tb\n0.811952 0.188048 0.188048 Tb\n0.063562 0.436438 0.063562 Tb\n0.653146 0.653146 0.653146 Tb\n0.653146 0.653146 0.040562 Tb\n0.436438 0.063562 0.063562 Tb\n0.188048 0.188048 0.811951 Tb\n0.811952 0.188048 0.811951 Tb\n0.420209 0.739374 0.420208 Mg\n0.739374 0.420209 0.420208 Mg\n0.420209 0.420209 0.420208 Mg\n0.420209 0.420209 0.739373 Mg\n0.858576 0.858576 0.858575 Ir\n0.858576 0.424273 0.858575 Ir\n0.424273 0.858576 0.858576 Ir\n0.858576 0.858576 0.424273 Ir\n",
"nsites": 24,
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"elements": [
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],
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"volume": 643.1014426111298,
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"formula_full": "Tb16 Mg4 Ir4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-12186",
"created_at": "2022-09-04T14:37:05.175055Z",
"updated_at": "2022-09-04T14:37:05.175079Z",
"structure_string": "Si8 As16\n1.0\n15.011172 0.000000 0.000000\n0.000000 10.242490 0.000000\n0.000000 0.000000 3.711829\nSi As\n8 16\ndirect\n0.264886 0.196155 0.500001 Si\n0.735115 0.803844 0.500001 Si\n0.764885 0.303845 0.500001 Si\n0.235115 0.696155 0.500001 Si\n0.143661 0.413529 0.000000 Si\n0.856340 0.586470 0.000000 Si\n0.643660 0.086470 0.000000 Si\n0.356339 0.913529 0.000000 Si\n0.704909 0.658886 0.000000 As\n0.295090 0.341115 0.000000 As\n0.106712 0.553566 0.500001 As\n0.893288 0.446433 0.500001 As\n0.606711 0.946432 0.500001 As\n0.393288 0.053567 0.500001 As\n0.458439 0.730551 0.000000 As\n0.386575 0.600467 0.500001 As\n0.958439 0.769449 0.000000 As\n0.041561 0.230551 0.000000 As\n0.795090 0.158886 0.000000 As\n0.613424 0.399533 0.500001 As\n0.886576 0.899534 0.500001 As\n0.113424 0.100467 0.500001 As\n0.541560 0.269450 0.000000 As\n0.204910 0.841114 0.000000 As\n",
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"elements": [
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"density": 4.14168418652534,
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"volume": 570.7003124585896,
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"formula_full": "Si8 As16",
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"spacegroup": 55
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{
"id": "jvasp-19299",
"created_at": "2022-09-04T14:36:49.093990Z",
"updated_at": "2022-09-04T14:36:49.094005Z",
"structure_string": "Mg6 Ni4 O14\n1.0\n5.205388 -0.000000 -0.000000\n0.000000 4.782486 -1.289998\n-0.000000 -0.119021 9.068937\nMg Ni O\n6 4 14\ndirect\n0.673419 0.777945 -0.000000 Mg\n0.173419 0.222056 -0.000000 Mg\n0.829724 0.564490 0.615197 Mg\n0.329724 0.435512 0.384803 Mg\n0.829724 0.949292 0.384803 Mg\n0.329724 0.050709 0.615197 Mg\n0.749446 0.355763 0.204505 Ni\n0.249445 0.644238 0.795495 Ni\n0.249445 0.848742 0.204505 Ni\n0.749446 0.151259 0.795495 Ni\n0.311415 0.609597 -0.000000 O\n0.811415 0.390404 -0.000000 O\n0.442549 0.136471 0.149605 O\n0.942549 0.863530 0.850395 O\n0.041878 0.583229 0.272667 O\n0.541878 0.416772 0.727334 O\n0.203988 0.069684 0.407593 O\n0.041878 0.310563 0.727334 O\n0.703988 0.337911 0.407593 O\n0.203988 0.662090 0.592407 O\n0.942549 0.013135 0.149605 O\n0.703988 0.930317 0.592407 O\n0.541878 0.689438 0.272667 O\n0.442549 0.986866 0.850395 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.462628359740159,
"density_atomic": 0.10668126833111652,
"volume": 224.96920382975745,
"volume_molar": 5.644984217199711,
"formula_full": "Mg6 Ni4 O14",
"formula_reduced": "Mg3Ni2O7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.5094505375000002,
"spacegroup": 36
}
]
}