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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=4161",
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"results": [
{
"id": "jvasp-99163",
"created_at": "2022-09-04T14:36:31.634889Z",
"updated_at": "2022-09-04T14:36:31.634928Z",
"structure_string": "Li12 Br6 N2\n1.0\n6.180680 0.000000 -0.033418\n0.000000 6.281096 0.000000\n-0.020883 0.000000 8.975145\nLi Br N\n12 6 2\ndirect\n0.398977 0.430292 0.695829 Li\n0.337170 0.264225 0.422454 Li\n0.837170 0.235775 0.922454 Li\n0.601024 0.569709 0.304171 Li\n0.662831 0.735775 0.577546 Li\n0.101024 0.930292 0.804172 Li\n0.898976 0.069709 0.195828 Li\n0.750484 0.330121 0.535649 Li\n0.249517 0.669879 0.464351 Li\n0.250483 0.169879 0.035649 Li\n0.749517 0.830121 0.964351 Li\n0.162831 0.764226 0.077546 Li\n0.007113 0.480590 0.256667 Br\n0.992888 0.519410 0.743333 Br\n0.507113 0.019410 0.756667 Br\n0.492887 0.980591 0.243333 Br\n0.500000 0.500000 -0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Li-N",
"density": 2.8153343756028373,
"density_atomic": 0.05740137498558918,
"volume": 348.4237094498359,
"volume_molar": 10.49128311214127,
"formula_full": "Li12 Br6 N2",
"formula_reduced": "Li6Br3N",
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"spacegroup": 14
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{
"id": "jvasp-113238",
"created_at": "2022-09-04T14:38:44.692227Z",
"updated_at": "2022-09-04T14:38:44.692244Z",
"structure_string": "Li6 V2 O2 F10\n1.0\n5.053421 -0.124686 -0.223730\n-1.726938 5.341254 0.396744\n-0.151829 0.353622 8.079555\nLi V O F\n6 2 2 10\ndirect\n0.059079 0.919020 0.652684 Li\n0.559082 0.419017 0.152687 Li\n-0.010258 0.389059 0.688208 Li\n0.489748 0.889060 0.188208 Li\n0.484986 0.745627 0.826939 Li\n-0.015013 0.245631 0.326939 Li\n0.522822 0.567041 0.499619 V\n0.022820 0.067037 -0.000381 V\n0.217409 0.072324 0.172574 O\n0.717400 0.572322 0.672575 O\n0.707380 0.751150 0.041950 F\n0.802413 0.054285 0.773581 F\n0.302414 0.554286 0.273579 F\n0.771066 0.214631 0.090579 F\n0.271055 0.714634 0.590577 F\n0.220921 0.905740 0.877110 F\n0.720922 0.405738 0.377112 F\n0.729785 0.896321 0.392547 F\n0.229785 0.396327 0.892545 F\n0.207378 0.251155 0.541951 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.815227951738545,
"density_atomic": 0.09276689572508745,
"volume": 215.59414965516942,
"volume_molar": 6.491691581279679,
"formula_full": "Li6 V2 O2 F10",
"formula_reduced": "Li3VOF5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 0.66941491125,
"spacegroup": 1
},
{
"id": "jvasp-117100",
"created_at": "2022-09-04T14:38:50.412391Z",
"updated_at": "2022-09-04T14:38:50.412420Z",
"structure_string": "Li4 Fe4 F20\n1.0\n4.899276 -0.000000 0.000000\n0.000000 7.371593 0.000000\n-0.000000 -0.000000 10.307715\nLi Fe F\n4 4 20\ndirect\n0.701041 0.250000 -0.000000 Li\n0.701041 0.250000 0.500000 Li\n0.298960 0.750000 -0.000000 Li\n0.298960 0.750000 0.500000 Li\n-0.000247 -0.000142 0.250000 Fe\n-0.000247 0.500142 0.750000 Fe\n0.000247 0.499857 0.250000 Fe\n0.000247 0.000142 0.750000 Fe\n0.843414 0.750182 0.750000 F\n0.761322 0.064219 0.627568 F\n0.761322 0.064219 0.872432 F\n0.760815 0.063983 0.372412 F\n0.761322 0.435781 0.372432 F\n0.760815 0.063983 0.127588 F\n0.843414 0.749817 0.250000 F\n0.761322 0.435781 0.127568 F\n0.156587 0.249817 0.250000 F\n0.238679 0.564219 0.627568 F\n0.238679 0.564219 0.872432 F\n0.238679 0.935781 0.372432 F\n0.760815 0.436017 0.627588 F\n0.238679 0.935781 0.127568 F\n0.239186 0.936017 0.872413 F\n0.239186 0.936017 0.627588 F\n0.239186 0.563983 0.372412 F\n0.239186 0.563983 0.127588 F\n0.156587 0.250183 0.750000 F\n0.760815 0.436017 0.872413 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.8151395113411564,
"density_atomic": 0.07521463878424545,
"volume": 372.26795810744375,
"volume_molar": 8.00660730057432,
"formula_full": "Li4 Fe4 F20",
"formula_reduced": "LiFeF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.2215624160714284,
"spacegroup": 51
},
{
"id": "jvasp-38174",
"created_at": "2022-09-04T14:37:45.145386Z",
"updated_at": "2022-09-04T14:37:45.145414Z",
"structure_string": "Rb6 Er2\n1.0\n4.450903 -7.709189 0.000000\n4.450903 7.709189 0.000000\n-0.000000 -0.000000 7.284107\nRb Er\n6 2\ndirect\n0.172673 0.827327 0.750000 Rb\n0.654653 0.827326 0.750000 Rb\n0.172673 0.345346 0.750000 Rb\n0.827327 0.172673 0.250000 Rb\n0.345346 0.172673 0.250000 Rb\n0.827326 0.654653 0.250000 Rb\n0.333333 0.666667 0.250000 Er\n0.666667 0.333333 0.750000 Er\n",
"nsites": 8,
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"elements": [
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"Er"
],
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"density": 2.8147244143843024,
"density_atomic": 0.016003937691792924,
"volume": 499.87697740803674,
"volume_molar": 37.62911900793171,
"formula_full": "Rb6 Er2",
"formula_reduced": "Rb3Er",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-93287",
"created_at": "2022-09-04T14:35:48.593090Z",
"updated_at": "2022-09-04T14:35:48.593107Z",
"structure_string": "Al1 As1 O4\n1.0\n4.512663 -0.224736 -2.637292\n-2.976445 4.302117 0.050098\n-0.155485 0.224736 5.224487\nAl As O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.499999 0.250000 0.750000 As\n0.602910 0.986145 0.867703 O\n0.118440 0.132298 0.735210 O\n0.397087 0.264790 0.383231 O\n0.881558 0.616769 0.013856 O\n",
"nsites": 6,
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"elements": [
"Al",
"As",
"O"
],
"chemical_system": "Al-As-O",
"density": 2.814387166621497,
"density_atomic": 0.0612967819893334,
"volume": 97.88442076851757,
"volume_molar": 9.824562667984669,
"formula_full": "Al1 As1 O4",
"formula_reduced": "AlAsO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.179189758333333,
"spacegroup": 82
},
{
"id": "jvasp-90447",
"created_at": "2022-09-04T14:36:04.947304Z",
"updated_at": "2022-09-04T14:36:04.947333Z",
"structure_string": "Ce1 Mg6 B1\n1.0\n7.223391 0.904091 0.000000\n-2.828729 4.899502 0.000000\n0.000000 0.000000 4.614045\nCe Mg B\n1 6 1\ndirect\n0.109860 0.304930 0.250000 Ce\n0.606936 0.304960 0.250000 Mg\n0.606936 0.801974 0.250000 Mg\n0.339066 0.160361 0.750001 Mg\n0.339066 0.678706 0.750001 Mg\n0.787898 0.143949 0.750001 Mg\n0.934747 0.717374 0.750001 Mg\n0.275486 0.887742 0.250000 B\n",
"nsites": 8,
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"elements": [
"Ce",
"Mg",
"B"
],
"chemical_system": "B-Ce-Mg",
"density": 2.8143249132005805,
"density_atomic": 0.04568926300650197,
"volume": 175.095842514718,
"volume_molar": 13.180647626430302,
"formula_full": "Ce1 Mg6 B1",
"formula_reduced": "CeMg6B",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.2560565479166666,
"spacegroup": 38
},
{
"id": "jvasp-118783",
"created_at": "2022-09-04T14:38:50.151285Z",
"updated_at": "2022-09-04T14:38:50.151306Z",
"structure_string": "Na2 F2\n1.0\n5.604760 0.526424 0.657235\n0.206626 -3.171746 0.778005\n-0.678148 0.889531 -3.075117\nNa F\n2 2\ndirect\n0.070477 0.102978 0.122152 Na\n0.570477 0.603076 0.122243 Na\n0.820484 0.352997 0.622236 F\n0.320481 0.852976 0.622218 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"F"
],
"chemical_system": "F-Na",
"density": 2.8141895205341014,
"density_atomic": 0.08072485379973338,
"volume": 49.55103430627968,
"volume_molar": 7.46008258490013,
"formula_full": "Na2 F2",
"formula_reduced": "NaF",
"formula_anonymous": "AB",
"energy_above_hull": 0.001875,
"spacegroup": 225
},
{
"id": "jvasp-67996",
"created_at": "2022-09-04T14:35:40.739788Z",
"updated_at": "2022-09-04T14:35:40.739813Z",
"structure_string": "Na2 Be1 Cu1\n1.0\n-2.310272 2.310272 3.276254\n2.310272 -2.310272 3.276254\n2.310272 2.310272 -3.276254\nNa Be Cu\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.749999 0.500000 Na\n0.499999 0.499999 0.000000 Be\n0.749999 0.250000 0.500000 Cu\n",
"nsites": 4,
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"Be",
"Cu"
],
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"density": 2.814115280794764,
"density_atomic": 0.05718685414771912,
"volume": 69.94614513446774,
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"formula_full": "Na2 Be1 Cu1",
"formula_reduced": "Na2BeCu",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-107199",
"created_at": "2022-09-04T14:36:56.058279Z",
"updated_at": "2022-09-04T14:36:56.058288Z",
"structure_string": "Mg1 Sc3\n1.0\n4.944505 -0.002504 -3.614214\n-0.445062 3.095866 -5.265759\n0.009897 0.002504 6.124588\nMg Sc\n1 3\ndirect\n0.169065 0.500000 0.669065 Mg\n0.757967 0.753993 0.003978 Sc\n0.249986 0.246010 0.003976 Sc\n0.656367 -0.000000 0.656367 Sc\n",
"nsites": 4,
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"elements": [
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"Sc"
],
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"density": 2.8140643822637834,
"density_atomic": 0.04258692097508802,
"volume": 93.92555057783754,
"volume_molar": 14.140822163505927,
"formula_full": "Mg1 Sc3",
"formula_reduced": "MgSc3",
"formula_anonymous": "AB3",
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"spacegroup": 44
},
{
"id": "jvasp-3693",
"created_at": "2022-09-04T14:36:10.967238Z",
"updated_at": "2022-09-04T14:36:10.967257Z",
"structure_string": "Mg2 Fe1 H6\n1.0\n3.912606 -0.000000 2.258944\n1.304202 3.688840 2.258944\n0.000000 0.000000 4.517888\nMg Fe H\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750001 0.750000 0.749999 Mg\n0.000000 0.000000 0.000000 Fe\n0.244197 0.755803 0.755803 H\n0.244197 0.755803 0.244196 H\n0.755804 0.244197 0.755802 H\n0.755804 0.244197 0.244196 H\n0.755804 0.755803 0.244195 H\n0.244197 0.244197 0.755803 H\n",
"nsites": 9,
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],
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"density": 2.814040579030345,
"density_atomic": 0.13802288913112035,
"volume": 65.2065759285048,
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"formula_full": "Mg2 Fe1 H6",
"formula_reduced": "Mg2FeH6",
"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-70687",
"created_at": "2022-09-04T14:35:57.210309Z",
"updated_at": "2022-09-04T14:35:57.210328Z",
"structure_string": "K1 Be2 Fe1\n1.0\n-2.205134 2.205134 3.427487\n2.205134 -2.205134 3.427487\n2.205134 2.205134 -3.427487\nK Be Fe\n1 2 1\ndirect\n0.749999 0.250000 0.499999 K\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n0.500000 0.500000 0.000000 Fe\n",
"nsites": 4,
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"volume": 66.66621192754697,
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"formula_full": "K1 Be2 Fe1",
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"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-112879",
"created_at": "2022-09-04T14:38:44.680102Z",
"updated_at": "2022-09-04T14:38:44.680126Z",
"structure_string": "K4 Mo2 S4 O4\n1.0\n5.873616 -0.043832 2.882837\n1.696283 5.623514 2.882837\n-0.116095 -0.085572 9.549915\nK Mo S O\n4 2 4 4\ndirect\n0.761516 0.654979 0.664276 K\n0.345020 0.238484 0.835724 K\n0.238483 0.345021 0.335725 K\n0.654979 0.761516 0.164276 K\n0.074252 0.925746 0.750000 Mo\n0.925747 0.074254 0.250000 Mo\n0.245138 0.720708 0.946810 S\n0.279291 0.754860 0.553191 S\n0.754861 0.279292 0.053190 S\n0.720708 0.245140 0.446810 S\n0.087934 0.219294 0.671014 O\n0.780706 0.912065 0.828987 O\n0.912065 0.780706 0.328987 O\n0.219294 0.087935 0.171014 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.043876904497989096,
"volume": 319.0744689074779,
"volume_molar": 13.725081176307683,
"formula_full": "K4 Mo2 S4 O4",
"formula_reduced": "K2Mo(SO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.8323827,
"spacegroup": 15
}
]
}