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{
"id": "jvasp-45849",
"created_at": "2022-09-04T14:37:59.646853Z",
"updated_at": "2022-09-04T14:37:59.646884Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.904721 -0.089804 -0.084495\n-2.530134 4.382320 0.168992\n-0.147802 0.256001 8.674891\nLi Co P O\n2 2 2 8\ndirect\n-0.119425 0.949847 0.686228 Li\n0.119426 0.069275 0.186228 Li\n0.409193 0.691836 0.355017 Co\n0.590809 0.282645 0.855017 Co\n0.276754 0.639424 0.723989 P\n0.723247 0.362671 0.223990 P\n-0.054473 0.608983 0.724785 O\n0.452937 0.786228 0.568197 O\n0.510491 0.862562 0.843667 O\n0.228460 0.313234 0.758565 O\n0.489511 0.352073 0.343667 O\n0.547064 0.333292 0.068197 O\n0.771542 0.084775 0.258565 O\n0.054475 0.663457 0.224785 O\n",
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"volume": 184.27758020430258,
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"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
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{
"id": "jvasp-47066",
"created_at": "2022-09-04T14:37:59.356646Z",
"updated_at": "2022-09-04T14:37:59.356669Z",
"structure_string": "V4 Co2 O8\n1.0\n5.821143 0.016512 -0.000000\n-0.013885 5.821150 -0.000000\n-2.903629 -2.918831 4.115258\nV Co O\n4 2 8\ndirect\n-0.000000 0.500000 0.500000 V\n0.499999 0.500000 0.500000 V\n0.499999 0.500000 0.000000 V\n0.500000 -0.000000 0.000000 V\n0.124999 0.875000 0.250000 Co\n0.875000 0.125000 0.750000 Co\n0.257476 0.742729 0.985252 O\n0.257271 0.742523 0.514749 O\n0.257477 0.272227 0.514749 O\n0.727773 0.742523 0.985252 O\n0.272226 0.257477 0.014748 O\n0.742522 0.727773 0.485252 O\n0.742728 0.257477 0.485252 O\n0.742522 0.257271 0.014748 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10039474267815506,
"volume": 139.4495331780582,
"volume_molar": 5.99846226938969,
"formula_full": "V4 Co2 O8",
"formula_reduced": "V2CoO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-29840",
"created_at": "2022-09-04T14:38:01.028600Z",
"updated_at": "2022-09-04T14:38:01.028631Z",
"structure_string": "Al2 H6 O6\n1.0\n5.119133 0.120781 -0.010103\n-2.454968 4.252128 0.020206\n-0.008994 0.015579 4.674549\nAl H O\n2 6 6\ndirect\n0.325978 0.683803 0.001824 Al\n0.674021 0.357825 0.001824 Al\n0.779998 0.967601 0.722148 H\n0.220003 0.187602 0.722147 H\n0.000000 0.603593 0.580594 H\n0.446988 0.019171 0.415886 H\n0.553012 0.572184 0.415887 H\n0.000000 0.179002 0.246834 H\n0.618187 0.012941 0.766037 O\n0.381814 0.394755 0.766037 O\n0.000001 0.671989 0.778928 O\n0.370699 0.023644 0.221592 O\n0.629301 0.652945 0.221592 O\n0.000000 0.377681 0.217949 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-H-O",
"density": 2.5117816811428058,
"density_atomic": 0.13574267870929058,
"volume": 103.13631742882207,
"volume_molar": 4.436438721602912,
"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.449410471428572,
"spacegroup": 8
},
{
"id": "jvasp-13872",
"created_at": "2022-09-04T14:37:51.389651Z",
"updated_at": "2022-09-04T14:37:51.389675Z",
"structure_string": "Fe6 O8\n1.0\n2.828005 0.000000 0.000000\n-1.414002 4.707795 0.000000\n0.000000 -0.000000 9.605977\nFe O\n6 8\ndirect\n0.130602 0.261204 0.572269 Fe\n0.869396 0.738794 0.427731 Fe\n0.869396 0.738794 0.072268 Fe\n0.130602 0.261204 0.927731 Fe\n0.624461 0.248922 0.250000 Fe\n0.375538 0.751076 0.750000 Fe\n0.499999 0.000000 0.500000 O\n0.499999 0.000000 0.000000 O\n0.219891 0.439781 0.112476 O\n0.780109 0.560217 0.887524 O\n0.780109 0.560217 0.612476 O\n0.219891 0.439781 0.387525 O\n0.037710 0.075421 0.750000 O\n0.962289 0.924578 0.250000 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Fe-O",
"density": 6.012456995917763,
"density_atomic": 0.10946840163658736,
"volume": 127.89078666259446,
"volume_molar": 5.501259422780532,
"formula_full": "Fe6 O8",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy_above_hull": 3.0756900714285704,
"spacegroup": 63
},
{
"id": "jvasp-30736",
"created_at": "2022-09-04T14:38:00.997033Z",
"updated_at": "2022-09-04T14:38:00.997046Z",
"structure_string": "Mg2 Bi4 O8\n1.0\n3.325579 -0.000180 0.682260\n1.471992 9.945969 1.273986\n0.379473 1.146773 6.597546\nMg Bi O\n2 4 8\ndirect\n0.251132 0.239073 0.266598 Mg\n0.751177 0.739042 0.766470 Mg\n0.612657 0.079583 0.703050 Bi\n0.112647 0.579652 0.202955 Bi\n0.889690 0.398461 0.830108 Bi\n0.389674 0.898531 0.330011 Bi\n0.904898 0.750611 0.447510 O\n0.404871 0.250561 0.947658 O\n0.597461 0.727553 0.085408 O\n0.097430 0.227501 0.585556 O\n0.222809 0.887889 0.674376 O\n0.722778 0.387906 0.174456 O\n0.779518 0.090225 0.358688 O\n0.279556 0.590209 0.858608 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Bi-Mg-O",
"density": 7.9330624850252125,
"density_atomic": 0.06605615430909055,
"volume": 211.94088796769904,
"volume_molar": 9.116699001006243,
"formula_full": "Mg2 Bi4 O8",
"formula_reduced": "Mg(BiO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-45029",
"created_at": "2022-09-04T14:38:01.931893Z",
"updated_at": "2022-09-04T14:38:01.931909Z",
"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n5.768632 0.069010 0.048797\n2.944080 4.961278 0.048797\n2.944080 1.699765 4.661271\nLi Fe Ni O\n2 3 1 8\ndirect\n0.122445 0.122445 0.122445 Li\n0.497936 0.497937 0.497937 Li\n0.002053 0.501272 0.501271 Fe\n0.501270 0.002054 0.501271 Fe\n0.501270 0.501271 0.002054 Fe\n0.878250 0.878253 0.878252 Ni\n0.263444 0.263444 0.263444 O\n0.249153 0.249154 0.712867 O\n0.249153 0.712867 0.249154 O\n0.712866 0.249153 0.249154 O\n0.284057 0.747837 0.747837 O\n0.747835 0.284058 0.747837 O\n0.747835 0.747837 0.284058 O\n0.742425 0.742427 0.742427 O\n",
"nsites": 14,
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"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.647595064756166,
"density_atomic": 0.10644733565357667,
"volume": 131.52043603572895,
"volume_molar": 5.657389847312401,
"formula_full": "Li2 Fe3 Ni1 O8",
"formula_reduced": "Li2Fe3NiO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.7163262071428576,
"spacegroup": 160
},
{
"id": "jvasp-9672",
"created_at": "2022-09-04T14:37:56.668922Z",
"updated_at": "2022-09-04T14:37:56.668949Z",
"structure_string": "Mg2 Sn4 O8\n1.0\n5.819260 -0.000000 -3.055186\n-1.604011 5.593831 -3.055186\n-0.269003 -0.356981 6.557237\nMg Sn O\n2 4 8\ndirect\n0.375000 0.625000 0.750000 Mg\n0.625000 0.375000 0.250000 Mg\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.753353 0.760089 0.506706 O\n0.753384 0.246648 0.993293 O\n0.239912 0.246648 0.993294 O\n0.246648 0.239911 0.493293 O\n0.246648 0.753383 0.493293 O\n0.246617 0.753352 0.006706 O\n0.753353 0.246617 0.506707 O\n0.760089 0.753352 0.006706 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.388344228209676,
"density_atomic": 0.06973589548830272,
"volume": 200.7574420887492,
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"formula_full": "Mg2 Sn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-12459",
"created_at": "2022-09-04T14:37:27.981581Z",
"updated_at": "2022-09-04T14:37:27.981605Z",
"structure_string": "Pr4 I10\n1.0\n0.000000 8.689954 -0.339500\n4.346658 0.000000 0.000000\n0.000000 -0.593655 -14.557847\nPr I\n4 10\ndirect\n0.090692 0.750000 0.154537 Pr\n0.909307 0.250000 0.845463 Pr\n0.580097 0.750000 0.657442 Pr\n0.419902 0.250000 0.342559 Pr\n0.660338 0.750000 0.275891 I\n0.339661 0.250000 0.724109 I\n0.151090 0.750000 0.928099 I\n0.848909 0.250000 0.071902 I\n0.695575 0.250000 0.508193 I\n0.304424 0.750000 0.491807 I\n0.050196 0.250000 0.318092 I\n0.949803 0.750000 0.681909 I\n0.361731 0.250000 0.120609 I\n0.638268 0.750000 0.879391 I\n",
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"density": 5.525520255297714,
"density_atomic": 0.0254194755970065,
"volume": 550.7588048609742,
"volume_molar": 23.691050340586848,
"formula_full": "Pr4 I10",
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"formula_anonymous": "A2B5",
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"spacegroup": 11
},
{
"id": "jvasp-11433",
"created_at": "2022-09-04T14:37:19.062658Z",
"updated_at": "2022-09-04T14:37:19.062684Z",
"structure_string": "Dy4 Cd2 S8\n1.0\n6.890604 0.000000 3.978292\n2.296868 6.496525 3.978292\n-0.000000 -0.000000 7.956585\nDy Cd S\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 -0.000000 0.500000 Dy\n0.875000 0.874999 0.874999 Cd\n0.125000 0.125000 0.125000 Cd\n0.742838 0.742838 0.742838 S\n0.257162 0.257162 0.728514 S\n0.257162 0.728514 0.257161 S\n0.728514 0.257162 0.257162 S\n0.742838 0.271485 0.742838 S\n0.271486 0.742838 0.742838 S\n0.257162 0.257162 0.257162 S\n0.742838 0.742838 0.271485 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.274458687003873,
"density_atomic": 0.03930636864863716,
"volume": 356.176377552125,
"volume_molar": 15.321030578612863,
"formula_full": "Dy4 Cd2 S8",
"formula_reduced": "Dy2CdS4",
"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-10648",
"created_at": "2022-09-04T14:37:28.810806Z",
"updated_at": "2022-09-04T14:37:28.810834Z",
"structure_string": "Mg2 Co4 O8\n1.0\n5.781421 0.000103 0.000073\n2.890799 5.007011 -0.000000\n2.890799 1.669004 4.720655\nMg Co O\n2 4 8\ndirect\n0.984800 0.005066 0.005066 Mg\n0.123834 0.625388 0.625389 Mg\n0.259919 0.246693 0.246694 Co\n0.625302 0.123146 0.625776 Co\n0.625302 0.625775 0.123147 Co\n0.625302 0.625774 0.625776 Co\n0.404126 0.375785 0.375786 O\n0.404126 0.375785 0.844302 O\n0.404126 0.844301 0.375786 O\n0.841080 0.386306 0.386307 O\n0.414289 0.861902 0.861904 O\n0.845934 0.414294 0.869886 O\n0.845934 0.869884 0.414296 O\n0.845934 0.869884 0.869886 O\n",
"nsites": 14,
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"density_atomic": 0.10245173993214501,
"volume": 136.64970462456142,
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"formula_full": "Mg2 Co4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
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"created_at": "2022-09-04T14:37:28.363869Z",
"updated_at": "2022-09-04T14:37:28.363888Z",
"structure_string": "Ca2 Al4 O8\n1.0\n0.000000 5.608828 0.013589\n3.783215 0.000000 0.000000\n0.000000 -1.388366 -6.965495\nCa Al O\n2 4 8\ndirect\n0.731344 0.749999 0.428753 Ca\n0.268655 0.250000 0.571247 Ca\n0.846106 0.749999 0.870121 Al\n0.153893 0.250000 0.129878 Al\n0.344017 0.749999 0.887043 Al\n0.655982 0.250000 0.112956 Al\n0.943170 0.250000 0.307623 O\n0.857882 0.250000 0.928298 O\n0.458069 0.250000 0.304088 O\n0.643289 0.749999 0.074610 O\n0.541930 0.749999 0.695911 O\n0.142117 0.749999 0.071702 O\n0.356711 0.250000 0.925389 O\n0.056830 0.749999 0.692376 O\n",
"nsites": 14,
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"elements": [
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"Al",
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],
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"density": 3.5527702664155814,
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"volume": 147.73226403358404,
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"formula_full": "Ca2 Al4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 11
},
{
"id": "jvasp-59898",
"created_at": "2022-09-04T14:37:15.793172Z",
"updated_at": "2022-09-04T14:37:15.793196Z",
"structure_string": "Al2 Fe4 S8\n1.0\n6.837279 -0.024346 -0.046675\n-0.253183 6.832703 0.044616\n-3.294719 -3.400048 4.933359\nAl Fe S\n2 4 8\ndirect\n0.007490 0.027654 0.020147 Al\n0.007505 0.487385 0.479892 Al\n0.979156 -0.009755 0.488875 Fe\n0.510513 -0.041457 0.448011 Fe\n0.501389 -0.009720 0.011116 Fe\n0.510504 0.562449 0.051942 Fe\n0.752815 0.775335 0.022528 S\n0.769886 0.748910 0.520981 S\n0.752796 0.230268 0.477459 S\n0.738053 0.237862 0.000276 S\n0.252205 0.786856 0.534673 S\n0.237572 0.237802 0.499762 S\n0.227938 0.748937 -0.020992 S\n0.252152 0.217479 -0.034706 S\n",
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"elements": [
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],
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"density": 3.8477978281833036,
"density_atomic": 0.06076609076176406,
"volume": 230.3916514045238,
"volume_molar": 9.910363962049242,
"formula_full": "Al2 Fe4 S8",
"formula_reduced": "Al(FeS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 44
}
]
}