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"results": [
{
"id": "jvasp-54746",
"created_at": "2022-09-04T14:38:13.162776Z",
"updated_at": "2022-09-04T14:38:13.162807Z",
"structure_string": "Ta4 H8 O14\n1.0\n5.106926 5.390276 0.000000\n-0.000000 5.390276 5.458816\n5.106926 -0.000000 5.458816\nTa H O\n4 8 14\ndirect\n0.500000 -0.000000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n0.214514 0.214514 0.035486 H\n0.035486 0.035486 0.214514 H\n0.964515 0.964515 0.785486 H\n0.785486 0.785486 0.964515 H\n0.930441 0.319560 0.930440 H\n0.680440 0.069560 0.680440 H\n0.069560 0.680440 0.069560 H\n0.319561 0.930440 0.319561 H\n0.800222 0.449779 0.449779 O\n0.416947 0.833054 0.416947 O\n0.833054 0.416947 0.833054 O\n0.443397 0.443397 0.806604 O\n0.806604 0.806603 0.443397 O\n0.449779 0.800222 0.800222 O\n0.550222 0.199779 0.199779 O\n0.166947 0.583054 0.166947 O\n0.556603 0.556603 0.193397 O\n0.193397 0.193397 0.556603 O\n0.199779 0.550222 0.550222 O\n0.875001 0.875000 0.875001 O\n0.583054 0.166947 0.583054 O\n0.125000 0.125000 0.125000 O\n",
"nsites": 26,
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"volume": 300.53774222534696,
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"formula_full": "Ta4 H8 O14",
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{
"id": "jvasp-47067",
"created_at": "2022-09-04T14:38:06.576860Z",
"updated_at": "2022-09-04T14:38:06.576878Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.385341 0.000000 0.000000\n-0.000000 4.807796 0.000000\n0.000000 0.000000 14.252796\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.248329 Li\n0.000000 0.750001 0.751671 Li\n0.500000 0.750001 0.251671 Li\n0.500000 0.250000 0.748329 Li\n0.000000 0.750001 0.073779 Mn\n0.000000 0.250000 0.926221 Mn\n0.500000 0.750001 0.573779 Mn\n0.500000 0.250000 0.426221 Mn\n0.500000 0.250000 0.114544 P\n0.500000 0.750001 0.885456 P\n0.000000 0.250000 0.614544 P\n0.000000 0.750001 0.385456 P\n0.265652 0.588817 0.945867 O\n0.265652 0.088816 0.054133 O\n0.234348 0.588817 0.445867 O\n0.234348 0.088816 0.554133 O\n0.315600 0.961543 0.824572 O\n0.315600 0.461543 0.175429 O\n0.684399 0.538458 0.824572 O\n0.815600 0.038458 0.675429 O\n0.765652 0.411184 0.554133 O\n0.765652 0.911185 0.445867 O\n0.734347 0.911185 0.945867 O\n0.734347 0.411184 0.054133 O\n0.184399 0.961543 0.324571 O\n0.815600 0.538458 0.324571 O\n0.684399 0.038458 0.175429 O\n0.184399 0.461543 0.675429 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"P",
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],
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"density": 3.466931560371167,
"density_atomic": 0.0931769651598016,
"volume": 300.50345546218495,
"volume_molar": 6.463121813070244,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5494038201970444,
"spacegroup": 60
},
{
"id": "jvasp-119279",
"created_at": "2022-09-04T14:38:50.519522Z",
"updated_at": "2022-09-04T14:38:50.519553Z",
"structure_string": "Li4 Fe6 Te2 O16\n1.0\n5.866439 -0.093361 -0.014109\n2.806306 4.996156 -1.610272\n-0.055061 0.105373 10.127893\nLi Fe Te O\n4 6 2 16\ndirect\n0.292636 0.404785 0.570654 Li\n0.795741 0.396512 0.071112 Li\n0.207293 0.595270 0.929347 Li\n0.704338 0.603423 0.428886 Li\n0.250054 0.999963 0.250000 Fe\n0.749951 0.000039 0.749997 Fe\n0.495778 -0.003839 0.002135 Fe\n0.750051 0.999957 0.249998 Fe\n0.249945 0.000061 0.750008 Fe\n0.004238 0.003818 0.497867 Fe\n0.749945 0.500036 0.749990 Te\n0.250048 0.499969 0.250006 Te\n0.095749 0.263577 0.635759 O\n0.356161 0.758671 0.366449 O\n0.857741 0.756153 0.865298 O\n0.896406 0.749754 0.359136 O\n0.404150 0.736495 0.864230 O\n0.603694 0.250174 0.140872 O\n0.143923 0.241275 0.133564 O\n0.595824 0.805390 0.145925 O\n0.352425 0.252249 0.365372 O\n0.868818 0.244246 0.862483 O\n0.904278 0.194531 0.354068 O\n0.424579 0.188334 0.859388 O\n0.631079 0.755836 0.637505 O\n0.075325 0.811745 0.640621 O\n0.642162 0.243911 0.634691 O\n0.147677 0.747674 0.134635 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Te",
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"density_atomic": 0.09318500542313939,
"volume": 300.47752718214826,
"volume_molar": 6.462564156812939,
"formula_full": "Li4 Fe6 Te2 O16",
"formula_reduced": "Li2Fe3TeO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 2
},
{
"id": "jvasp-55434",
"created_at": "2022-09-04T14:38:33.650068Z",
"updated_at": "2022-09-04T14:38:33.650100Z",
"structure_string": "Na12 Mn2 O8\n1.0\n3.835110 -6.642604 -0.000000\n3.835110 6.642604 0.000000\n0.000000 0.000000 5.897075\nNa Mn O\n12 2 8\ndirect\n0.923238 0.461619 0.857848 Na\n0.076762 0.538381 0.357849 Na\n0.139665 0.279331 0.025891 Na\n0.860335 0.139665 0.525891 Na\n0.279331 0.139665 0.525891 Na\n0.461619 0.923238 0.357849 Na\n0.720669 0.860335 0.025891 Na\n0.139665 0.860335 0.025891 Na\n0.538381 0.461619 0.857848 Na\n0.538381 0.076762 0.857848 Na\n0.461619 0.538381 0.357849 Na\n0.860335 0.720669 0.525891 Na\n0.666667 0.333333 0.253625 Mn\n0.333333 0.666667 0.753625 Mn\n0.666667 0.333333 0.592930 O\n0.188285 0.811715 0.635981 O\n0.811715 0.623431 0.135982 O\n0.376569 0.188285 0.135982 O\n0.623431 0.811715 0.635981 O\n0.188285 0.376569 0.635981 O\n0.811715 0.188285 0.135982 O\n0.333333 0.666667 0.092930 O\n",
"nsites": 22,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.8393363847862756,
"density_atomic": 0.07322170648121333,
"volume": 300.4573514773873,
"volume_molar": 8.224529377152821,
"formula_full": "Na12 Mn2 O8",
"formula_reduced": "Na6MnO4",
"formula_anonymous": "AB4C6",
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"spacegroup": 186
},
{
"id": "jvasp-119084",
"created_at": "2022-09-04T14:38:34.030841Z",
"updated_at": "2022-09-04T14:38:34.030852Z",
"structure_string": "Nd4 Si4 Pd8\n1.0\n5.687588 -0.000000 0.000000\n0.000000 6.960613 0.000000\n-0.000000 -0.000000 7.588291\nNd Si Pd\n4 4 8\ndirect\n0.144219 0.750000 0.531200 Nd\n0.855781 0.250000 0.468800 Nd\n0.644219 0.250000 0.968800 Nd\n0.355781 0.750000 0.031200 Nd\n0.851688 0.750000 0.876138 Si\n0.148313 0.250000 0.123862 Si\n0.351687 0.250000 0.623862 Si\n0.648313 0.750000 0.376138 Si\n0.592467 0.551873 0.675699 Pd\n0.407533 0.448126 0.324301 Pd\n0.092467 0.448126 0.824301 Pd\n0.407533 0.051874 0.324301 Pd\n0.907534 0.551873 0.175699 Pd\n0.592467 0.948126 0.675699 Pd\n0.907534 0.948126 0.175699 Pd\n0.092467 0.051874 0.824301 Pd\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Nd-Pd-Si",
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"density_atomic": 0.05325990506982731,
"volume": 300.41360342311776,
"volume_molar": 11.307081287705206,
"formula_full": "Nd4 Si4 Pd8",
"formula_reduced": "NdSiPd2",
"formula_anonymous": "ABC2",
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"spacegroup": 62
},
{
"id": "jvasp-87095",
"created_at": "2022-09-04T14:36:03.438204Z",
"updated_at": "2022-09-04T14:36:03.438235Z",
"structure_string": "K4 Mn2 Se4\n1.0\n5.960919 0.000000 -2.556911\n-1.321745 6.172864 -3.081379\n-0.035866 0.060221 8.143180\nK Mn Se\n4 2 4\ndirect\n0.145863 0.479975 0.291725 K\n0.854137 0.520024 0.708275 K\n0.354137 0.188249 0.708275 K\n0.645863 0.811750 0.291725 K\n0.250000 -0.000000 0.000000 Mn\n0.750000 -0.000000 0.000000 Mn\n0.893830 0.092212 0.787662 Se\n0.106170 0.907787 0.212337 Se\n0.606169 0.304550 0.212338 Se\n0.393831 0.695449 0.787662 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "K-Mn-Se",
"density": 3.2179795075325797,
"density_atomic": 0.033291215063504125,
"volume": 300.37954400056174,
"volume_molar": 18.089278953959962,
"formula_full": "K4 Mn2 Se4",
"formula_reduced": "K2MnSe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.9066699949425284,
"spacegroup": 72
},
{
"id": "jvasp-59573",
"created_at": "2022-09-04T14:37:05.678574Z",
"updated_at": "2022-09-04T14:37:05.678604Z",
"structure_string": "Sr6 Ni2 Ir2 O12\n1.0\n6.696320 0.028220 -0.202586\n-0.209659 6.693097 -0.202586\n0.027235 0.028220 6.699329\nSr Ni Ir O\n6 2 2 12\ndirect\n0.385941 0.114059 0.750000 Sr\n0.885941 0.250001 0.614059 Sr\n0.249999 0.614059 0.885940 Sr\n0.114058 0.750000 0.385941 Sr\n0.614057 0.885942 0.249999 Sr\n0.749999 0.385941 0.114058 Sr\n0.250000 0.249999 0.250000 Ni\n0.750000 0.750000 0.749999 Ni\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.499999 Ir\n0.093339 0.287225 0.963060 O\n0.787224 0.593340 0.463060 O\n0.536938 0.212775 0.406660 O\n0.406660 0.536940 0.212776 O\n0.212776 0.406661 0.536939 O\n0.712776 0.036940 0.906661 O\n0.906661 0.712777 0.036938 O\n0.036939 0.906662 0.712775 O\n0.463060 0.787224 0.593339 O\n0.593338 0.463060 0.787224 O\n0.963060 0.093339 0.287223 O\n0.287223 0.963061 0.093338 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ir-Ni-O-Sr",
"density": 6.741874278950239,
"density_atomic": 0.07324204515382235,
"volume": 300.3739171099848,
"volume_molar": 8.222245497585913,
"formula_full": "Sr6 Ni2 Ir2 O12",
"formula_reduced": "Sr3NiIrO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-117233",
"created_at": "2022-09-04T14:38:49.506452Z",
"updated_at": "2022-09-04T14:38:49.506484Z",
"structure_string": "Er4 Sb4 O16\n1.0\n5.338699 -0.000000 0.000000\n0.000000 7.412323 1.132756\n-0.000000 -0.069881 7.579661\nEr Sb O\n4 4 16\ndirect\n0.726581 0.388011 0.356780 Er\n0.273419 0.611989 0.643220 Er\n0.773419 0.888011 0.356780 Er\n0.226581 0.111989 0.643220 Er\n0.769644 0.809725 0.836714 Sb\n0.230356 0.190275 0.163287 Sb\n0.269644 0.690275 0.163287 Sb\n0.730356 0.309725 0.836713 Sb\n0.489333 0.882992 0.674661 O\n0.510667 0.117008 0.325339 O\n0.520174 0.326801 0.611253 O\n0.479827 0.673199 0.388747 O\n0.020173 0.173199 0.388747 O\n0.979827 0.826801 0.611253 O\n0.402768 0.187816 0.928681 O\n0.610787 0.564034 0.829959 O\n0.889213 0.064034 0.829958 O\n0.110787 0.935966 0.170042 O\n0.989333 0.617008 0.325340 O\n0.389213 0.435966 0.170042 O\n0.097232 0.687816 0.928681 O\n0.902768 0.312184 0.071319 O\n0.597232 0.812183 0.071320 O\n0.010667 0.382992 0.674661 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density": 7.80644312851489,
"density_atomic": 0.07990247377222082,
"volume": 300.3661697435947,
"volume_molar": 7.536863973908252,
"formula_full": "Er4 Sb4 O16",
"formula_reduced": "ErSbO4",
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"spacegroup": 14
},
{
"id": "jvasp-56178",
"created_at": "2022-09-04T14:37:00.797749Z",
"updated_at": "2022-09-04T14:37:00.797776Z",
"structure_string": "Te8 Ir4\n1.0\n4.048016 -0.000000 0.000000\n0.000000 5.463454 0.000000\n0.000000 0.000000 13.580964\nTe Ir\n8 4\ndirect\n0.250000 0.761994 0.950571 Te\n0.250000 0.738005 0.450571 Te\n0.250000 0.293800 0.807150 Te\n0.750001 0.261994 0.549429 Te\n0.750001 0.238005 0.049429 Te\n0.750001 0.706200 0.192850 Te\n0.250000 0.206200 0.307150 Te\n0.750001 0.793799 0.692850 Te\n0.750001 0.485536 0.366268 Ir\n0.750001 0.014464 0.866268 Ir\n0.250000 0.985535 0.133732 Ir\n0.250000 0.514463 0.633731 Ir\n",
"nsites": 12,
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"elements": [
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],
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"density": 9.894217681767193,
"density_atomic": 0.03995224026597604,
"volume": 300.3586262024808,
"volume_molar": 15.073349378929699,
"formula_full": "Te8 Ir4",
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"formula_anonymous": "AB2",
"energy_above_hull": 1.823855544444444,
"spacegroup": 62
},
{
"id": "jvasp-105597",
"created_at": "2022-09-04T14:36:30.925703Z",
"updated_at": "2022-09-04T14:36:30.925724Z",
"structure_string": "K2 Tb1 Au1 Cl6\n1.0\n6.509987 0.000000 3.758543\n2.169995 6.137675 3.758543\n-0.000000 -0.000000 7.517086\nTb K Au Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750001 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Au\n0.753381 0.246619 0.246619 Cl\n0.246620 0.246619 0.753381 Cl\n0.246620 0.753380 0.753381 Cl\n0.246620 0.753380 0.246619 Cl\n0.753381 0.246619 0.753381 Cl\n0.753382 0.753380 0.246618 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.575937812653147,
"density_atomic": 0.03329403806495297,
"volume": 300.3540748193749,
"volume_molar": 18.08774516401847,
"formula_full": "K2 Tb1 Au1 Cl6",
"formula_reduced": "K2TbAuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-107864",
"created_at": "2022-09-04T14:36:37.102183Z",
"updated_at": "2022-09-04T14:36:37.102204Z",
"structure_string": "Rb2 Li1 Ta1 Br6\n1.0\n6.509933 -0.000000 3.758512\n2.169978 6.137624 3.758512\n-0.000000 -0.000000 7.517023\nRb Li Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.752639 0.247360 0.247360 Br\n0.247360 0.247360 0.752639 Br\n0.247361 0.752639 0.752639 Br\n0.247361 0.752639 0.247360 Br\n0.752639 0.247360 0.752639 Br\n0.752640 0.752639 0.247360 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Br-Li-Rb-Ta",
"density": 4.634460604433203,
"density_atomic": 0.03329486993667595,
"volume": 300.3465704782497,
"volume_molar": 18.087293242032803,
"formula_full": "Rb2 Li1 Ta1 Br6",
"formula_reduced": "Rb2LiTaBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.4658533829999999,
"spacegroup": 225
},
{
"id": "jvasp-57638",
"created_at": "2022-09-04T14:38:36.694286Z",
"updated_at": "2022-09-04T14:38:36.694317Z",
"structure_string": "Ca4 Cd8\n1.0\n3.008589 -5.211028 0.000000\n3.008589 5.211028 -0.000000\n0.000000 -0.000000 9.578587\nCa Cd\n4 8\ndirect\n0.333333 0.666667 0.059836 Ca\n0.666667 0.333333 0.559836 Ca\n0.666667 0.333333 0.940165 Ca\n0.333333 0.666667 0.440164 Ca\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.341753 0.170876 0.250000 Cd\n0.170876 0.341753 0.750000 Cd\n0.170876 0.829124 0.750000 Cd\n0.829124 0.170876 0.250000 Cd\n0.829124 0.658247 0.250000 Cd\n0.658247 0.829124 0.750000 Cd\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.858323273428403,
"density_atomic": 0.039954300546275995,
"volume": 300.3431379333327,
"volume_molar": 15.072572107788542,
"formula_full": "Ca4 Cd8",
"formula_reduced": "CaCd2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.10738375,
"spacegroup": 194
}
]
}