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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4615",
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"results": [
{
"id": "jvasp-17568",
"created_at": "2022-09-04T14:38:13.740125Z",
"updated_at": "2022-09-04T14:38:13.740155Z",
"structure_string": "Ca2 In4 Cu2\n1.0\n4.448156 0.000000 0.000000\n-2.224078 5.409727 -0.000000\n0.000000 -0.000000 7.497745\nCa In Cu\n2 4 2\ndirect\n0.068374 0.136748 0.750000 Ca\n0.931627 0.863252 0.250000 Ca\n0.358260 0.716519 0.949865 In\n0.641741 0.283481 0.050135 In\n0.641741 0.283481 0.449865 In\n0.358260 0.716519 0.550134 In\n0.785525 0.571049 0.750000 Cu\n0.214476 0.428951 0.250000 Cu\n",
"nsites": 8,
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{
"id": "jvasp-107954",
"created_at": "2022-09-04T14:38:18.063553Z",
"updated_at": "2022-09-04T14:38:18.063563Z",
"structure_string": "Mg5 Pb1\n1.0\n4.988223 0.016592 3.641141\n1.859235 4.628811 3.641141\n0.024457 0.016592 6.175733\nMg Pb\n5 1\ndirect\n0.000001 0.671067 0.328932 Mg\n0.671067 0.328932 0.000000 Mg\n0.328933 -0.000000 0.671067 Mg\n0.830798 0.830796 0.830796 Mg\n0.169203 0.169203 0.169203 Mg\n0.500001 0.499999 0.500000 Pb\n",
"nsites": 6,
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"elements": [
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"volume": 141.80457311989946,
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"spacegroup": 155
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{
"id": "jvasp-36945",
"created_at": "2022-09-04T14:38:18.074851Z",
"updated_at": "2022-09-04T14:38:18.074863Z",
"structure_string": "In2 Pb2 Cl6\n1.0\n0.000000 4.265888 0.000868\n10.737151 0.000000 0.000000\n0.000000 -2.131937 -6.680529\nIn Pb Cl\n2 2 6\ndirect\n0.749324 0.250000 0.499024 In\n0.250676 0.750000 0.500976 In\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.642130 0.944953 0.284231 Cl\n0.357870 0.444954 0.715769 Cl\n0.642130 0.555046 0.284231 Cl\n0.357870 0.055046 0.715769 Cl\n0.077953 0.250000 0.156189 Cl\n0.922047 0.750000 0.843811 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Pb",
"Cl"
],
"chemical_system": "Cl-In-Pb",
"density": 4.649690828837334,
"density_atomic": 0.03268276853264307,
"volume": 305.9716311980164,
"volume_molar": 18.426042316412623,
"formula_full": "In2 Pb2 Cl6",
"formula_reduced": "InPbCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-107819",
"created_at": "2022-09-04T14:38:17.881453Z",
"updated_at": "2022-09-04T14:38:17.881478Z",
"structure_string": "K2 Ag1 Sb1 Cl6\n1.0\n6.478854 -0.000000 3.740568\n2.159618 6.108322 3.740568\n-0.000000 -0.000000 7.481136\nK Ag Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Ag\n0.000000 0.000000 0.000000 Sb\n0.750098 0.249901 0.249902 Cl\n0.249902 0.249901 0.750099 Cl\n0.249902 0.750098 0.750099 Cl\n0.249902 0.750098 0.249902 Cl\n0.750098 0.249901 0.750099 Cl\n0.750098 0.750098 0.249902 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ag",
"Sb",
"Cl"
],
"chemical_system": "Ag-Cl-K-Sb",
"density": 2.919563162395986,
"density_atomic": 0.03377632027133088,
"volume": 296.0654067603668,
"volume_molar": 17.829475536775842,
"formula_full": "K2 Ag1 Sb1 Cl6",
"formula_reduced": "K2AgSbCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109927",
"created_at": "2022-09-04T14:38:18.111271Z",
"updated_at": "2022-09-04T14:38:18.111294Z",
"structure_string": "Ca2 Cd1 Hg1\n1.0\n4.627554 -0.000000 2.671719\n1.542518 4.362899 2.671719\n-0.000000 -0.000000 5.343439\nCa Cd Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
"Ca",
"Cd",
"Hg"
],
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"density": 6.051563564992718,
"density_atomic": 0.03707767392575242,
"volume": 107.88163270462842,
"volume_molar": 16.241959439147294,
"formula_full": "Ca2 Cd1 Hg1",
"formula_reduced": "Ca2CdHg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-108578",
"created_at": "2022-09-04T14:38:17.207677Z",
"updated_at": "2022-09-04T14:38:17.207711Z",
"structure_string": "K2 Tl1 Bi1 F6\n1.0\n5.935221 -0.000000 3.426702\n1.978407 5.595780 3.426702\n-0.000000 -0.000000 6.853403\nK Tl Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Tl\n0.000000 0.000000 0.000000 Bi\n0.766961 0.233038 0.233038 F\n0.233039 0.233038 0.766961 F\n0.233039 0.766962 0.766961 F\n0.233039 0.766962 0.233038 F\n0.766961 0.233038 0.766961 F\n0.766962 0.766962 0.233038 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Bi",
"F"
],
"chemical_system": "Bi-F-K-Tl",
"density": 4.417695979807079,
"density_atomic": 0.04393354047968922,
"volume": 227.61652921241503,
"volume_molar": 13.707387782198152,
"formula_full": "K2 Tl1 Bi1 F6",
"formula_reduced": "K2TlBiF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-18252",
"created_at": "2022-09-04T14:38:13.802941Z",
"updated_at": "2022-09-04T14:38:13.802974Z",
"structure_string": "Ca2 In4 Au2\n1.0\n4.601567 0.000000 0.000000\n-2.300784 5.454341 0.000000\n0.000000 0.000000 7.683159\nCa In Au\n2 4 2\ndirect\n0.076657 0.153313 0.750000 Ca\n0.923345 0.846687 0.250000 Ca\n0.365965 0.731928 0.950806 In\n0.365965 0.731928 0.549194 In\n0.634037 0.268072 0.049194 In\n0.634037 0.268072 0.450806 In\n0.790388 0.580775 0.750000 Au\n0.209613 0.419224 0.250000 Au\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"In",
"Au"
],
"chemical_system": "Au-Ca-In",
"density": 8.037314360082105,
"density_atomic": 0.041486054179822006,
"volume": 192.83588565265484,
"volume_molar": 14.5160605872444,
"formula_full": "Ca2 In4 Au2",
"formula_reduced": "CaIn2Au",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-12341",
"created_at": "2022-09-04T14:38:13.800732Z",
"updated_at": "2022-09-04T14:38:13.800758Z",
"structure_string": "Pd2 Pb2 F8\n1.0\n5.358743 0.000000 -2.554002\n-1.217249 5.218662 -2.554002\n-0.020795 -0.026203 6.855160\nPd Pb F\n2 2 8\ndirect\n0.500000 0.000000 0.000000 Pd\n-0.000000 0.500000 0.000000 Pd\n0.749999 0.750000 0.500000 Pb\n0.249999 0.250000 0.500000 Pb\n0.961613 0.461613 0.260875 F\n0.700737 0.200739 0.739125 F\n0.038386 0.538387 0.739125 F\n0.200738 0.038387 0.739125 F\n0.299261 0.799262 0.260875 F\n0.461613 0.299262 0.260875 F\n0.799261 0.961613 0.260875 F\n0.538386 0.700739 0.739125 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Pb",
"F"
],
"chemical_system": "F-Pb-Pd",
"density": 6.774877075142732,
"density_atomic": 0.06283034583791522,
"volume": 190.99051326180276,
"volume_molar": 9.584764622393525,
"formula_full": "Pd2 Pb2 F8",
"formula_reduced": "PdPbF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 140
},
{
"id": "jvasp-109054",
"created_at": "2022-09-04T14:38:18.165780Z",
"updated_at": "2022-09-04T14:38:18.165800Z",
"structure_string": "Li2 Ag6\n1.0\n5.740853 0.000000 0.000000\n-2.870427 4.971724 0.000000\n-0.000000 0.000000 4.721852\nLi Ag\n2 6\ndirect\n0.666666 0.333333 0.250000 Li\n0.333333 0.666666 0.750000 Li\n0.831653 0.168346 0.750000 Ag\n0.336693 0.168346 0.750000 Ag\n0.831653 0.663306 0.750000 Ag\n0.168345 0.831653 0.250000 Ag\n0.663305 0.831653 0.250000 Ag\n0.168346 0.336693 0.250000 Ag\n",
"nsites": 8,
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"elements": [
"Li",
"Ag"
],
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"density": 8.145442181952362,
"density_atomic": 0.0593600391463209,
"volume": 134.7708006101582,
"volume_molar": 10.145109145153333,
"formula_full": "Li2 Ag6",
"formula_reduced": "LiAg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-108958",
"created_at": "2022-09-04T14:38:28.003139Z",
"updated_at": "2022-09-04T14:38:28.003150Z",
"structure_string": "Ti1 Zn1 F6\n1.0\n4.529659 0.096697 2.976198\n1.655128 4.217548 2.976198\n0.138622 0.096697 5.418150\nTi Zn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500001 0.500000 Zn\n0.628281 0.893367 0.238989 F\n0.893365 0.238990 0.628281 F\n0.761011 0.371720 0.106634 F\n0.106634 0.761012 0.371719 F\n0.371718 0.106635 0.761011 F\n0.238988 0.628282 0.893366 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.7695468473377107,
"density_atomic": 0.07990882877931776,
"volume": 100.11409405202775,
"volume_molar": 7.536264580514874,
"formula_full": "Ti1 Zn1 F6",
"formula_reduced": "TiZnF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-8219",
"created_at": "2022-09-04T14:38:13.740646Z",
"updated_at": "2022-09-04T14:38:13.740663Z",
"structure_string": "Ca4 Sb2\n1.0\n4.559164 0.000000 -1.254265\n-0.345059 4.546088 -1.254265\n0.019739 0.021294 8.985002\nCa Sb\n4 2\ndirect\n0.669846 0.669846 0.339692 Ca\n0.994818 0.494818 0.989639 Ca\n0.319780 0.319780 0.639561 Ca\n0.494819 0.994818 0.989639 Ca\n0.858870 0.858871 0.717742 Sb\n0.130764 0.130763 0.261528 Sb\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.5961767087675622,
"density_atomic": 0.03217677006108858,
"volume": 186.4699281067931,
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"formula_full": "Ca4 Sb2",
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"spacegroup": 139
},
{
"id": "jvasp-20465",
"created_at": "2022-09-04T14:38:13.667349Z",
"updated_at": "2022-09-04T14:38:13.667374Z",
"structure_string": "Sr1 Ga4\n1.0\n4.200398 0.000000 -1.608315\n-0.615817 4.155010 -1.608315\n-0.029057 -0.033681 6.213312\nSr Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.618313 0.618313 0.236626 Ga\n0.249999 0.750000 0.500000 Ga\n0.750000 0.250000 0.500001 Ga\n0.381686 0.381687 0.763375 Ga\n",
"nsites": 5,
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"elements": [
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"density": 5.636090828260874,
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"volume": 107.98397558214953,
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"formula_full": "Sr1 Ga4",
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"formula_anonymous": "AB4",
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}
]
}