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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4466",
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"results": [
{
"id": "jvasp-107862",
"created_at": "2022-09-04T14:37:49.447276Z",
"updated_at": "2022-09-04T14:37:49.447296Z",
"structure_string": "Rb2 In1 Sb1 I6\n1.0\n7.561119 -0.000000 4.365414\n2.520373 7.128692 4.365414\n-0.000000 -0.000000 8.730829\nRb In Sb I\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 In\n0.000000 0.000000 0.000000 Sb\n0.754721 0.245279 0.245279 I\n0.245279 0.245279 0.754721 I\n0.245279 0.754721 0.754721 I\n0.245279 0.754721 0.245279 I\n0.754721 0.245279 0.754721 I\n0.754721 0.754721 0.245279 I\n",
"nsites": 10,
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"volume": 470.5994406716064,
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{
"id": "jvasp-38120",
"created_at": "2022-09-04T14:38:01.012281Z",
"updated_at": "2022-09-04T14:38:01.012307Z",
"structure_string": "Rb2 Li1 In1 Cl6\n1.0\n0.000000 5.069059 5.069059\n5.069059 0.000000 5.069059\n5.069059 5.069059 0.000000\nRb Li In Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 In\n0.250192 0.749808 0.749808 Cl\n0.250192 0.749808 0.250192 Cl\n0.749808 0.250192 0.749808 Cl\n0.749808 0.749808 0.250192 Cl\n0.250192 0.250192 0.749808 Cl\n0.749808 0.250192 0.250192 Cl\n",
"nsites": 10,
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"volume": 260.5025830692656,
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"formula_full": "Rb2 Li1 In1 Cl6",
"formula_reduced": "Rb2LiInCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-16483",
"created_at": "2022-09-04T14:37:56.366193Z",
"updated_at": "2022-09-04T14:37:56.366204Z",
"structure_string": "Zr1 Cd3\n1.0\n4.405937 0.000000 0.000000\n0.000000 4.405937 0.000000\n0.000000 0.000000 4.405161\nZr Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.319897742788593,
"density_atomic": 0.046775844794874545,
"volume": 85.51422251251995,
"volume_molar": 12.874467123808902,
"formula_full": "Zr1 Cd3",
"formula_reduced": "ZrCd3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-110274",
"created_at": "2022-09-04T14:37:55.558580Z",
"updated_at": "2022-09-04T14:37:55.558604Z",
"structure_string": "Ca4 Zn1 Ag3\n1.0\n4.045967 -0.000000 0.000000\n0.000000 4.595346 0.000000\n-0.000000 -0.000000 11.290923\nCa Zn Ag\n4 1 3\ndirect\n0.500000 0.500000 0.142295 Ca\n-0.000000 0.500000 0.642485 Ca\n0.000000 0.000000 0.358000 Ca\n0.500000 0.000000 0.858110 Ca\n0.500000 0.500000 0.427189 Zn\n-0.000000 0.500000 0.922121 Ag\n0.000000 0.000000 0.078334 Ag\n0.500000 0.000000 0.571466 Ag\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Zn",
"Ag"
],
"chemical_system": "Ag-Ca-Zn",
"density": 4.345191664691878,
"density_atomic": 0.03810833624793177,
"volume": 209.9278212502436,
"volume_molar": 15.802686112613578,
"formula_full": "Ca4 Zn1 Ag3",
"formula_reduced": "Ca4ZnAg3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.0,
"spacegroup": 25
},
{
"id": "jvasp-39749",
"created_at": "2022-09-04T14:37:49.410547Z",
"updated_at": "2022-09-04T14:37:49.410570Z",
"structure_string": "Yb2 Bi1 Au1\n1.0\n-0.000000 3.733435 3.733435\n3.733435 0.000000 3.733435\n3.733435 3.733435 0.000000\nYb Bi Au\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.749999 0.749999 0.749999 Bi\n0.250001 0.250001 0.250001 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-Yb",
"density": 11.998493858649944,
"density_atomic": 0.03843299345811406,
"volume": 104.07724301671618,
"volume_molar": 15.669195183984797,
"formula_full": "Yb2 Bi1 Au1",
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"spacegroup": 225
},
{
"id": "jvasp-40092",
"created_at": "2022-09-04T14:37:57.117460Z",
"updated_at": "2022-09-04T14:37:57.117475Z",
"structure_string": "Ca1 Nd1 Zn2\n1.0\n0.000184 3.655267 3.655267\n3.655267 0.000184 3.655267\n3.655267 3.655267 0.000184\nCa Nd Zn\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Nd\n0.999969 0.999969 0.999969 Zn\n0.500030 0.500030 0.500030 Zn\n",
"nsites": 4,
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"elements": [
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"Nd",
"Zn"
],
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"density": 5.357909246410027,
"density_atomic": 0.04095486253303273,
"volume": 97.66850021224568,
"volume_molar": 14.704336402405835,
"formula_full": "Ca1 Nd1 Zn2",
"formula_reduced": "CaNdZn2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-98566",
"created_at": "2022-09-04T14:37:41.385096Z",
"updated_at": "2022-09-04T14:37:41.385129Z",
"structure_string": "Hg24 Bi4 Sb16 Br28\n1.0\n13.267156 0.000000 0.000000\n-0.000000 13.267156 -0.000000\n-0.000000 -0.000000 13.267156\nHg Bi Sb Br\n24 4 16 28\ndirect\n0.182630 0.299895 0.445272 Hg\n0.200105 0.945272 0.182630 Hg\n0.700105 0.945272 0.317370 Hg\n0.317370 0.799895 0.445272 Hg\n0.554728 0.682630 0.200105 Hg\n0.445272 0.317370 0.799895 Hg\n0.054728 0.817370 0.799895 Hg\n0.299895 0.054728 0.682630 Hg\n0.182630 0.200105 0.945272 Hg\n0.799895 0.445272 0.317370 Hg\n0.682630 0.299895 0.054728 Hg\n0.817370 0.799895 0.054728 Hg\n0.700105 0.554728 0.817370 Hg\n0.682630 0.200105 0.554728 Hg\n0.054728 0.682630 0.299895 Hg\n0.817370 0.700105 0.554728 Hg\n0.299895 0.445272 0.182630 Hg\n0.945272 0.182630 0.200105 Hg\n0.554728 0.817370 0.700105 Hg\n0.445272 0.182630 0.299895 Hg\n0.799895 0.054728 0.817370 Hg\n0.200105 0.554728 0.682630 Hg\n0.317370 0.700105 0.945272 Hg\n0.945272 0.317370 0.700105 Hg\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.740161 0.759839 0.240161 Sb\n0.259839 0.259839 0.259839 Sb\n0.759839 0.259839 0.240161 Sb\n0.133969 0.133969 0.133969 Sb\n0.866032 0.866032 0.866032 Sb\n0.759839 0.240161 0.740161 Sb\n0.240161 0.740161 0.759839 Sb\n0.366032 0.633969 0.133969 Sb\n0.633969 0.133969 0.366032 Sb\n0.366032 0.866032 0.633969 Sb\n0.633969 0.366032 0.866032 Sb\n0.133969 0.366032 0.633969 Sb\n0.740161 0.740161 0.740161 Sb\n0.240161 0.759839 0.259839 Sb\n0.866032 0.633969 0.366032 Sb\n0.259839 0.240161 0.759839 Sb\n0.044555 0.055739 0.707534 Br\n0.292467 0.544555 0.444261 Br\n0.207534 0.044555 0.444261 Br\n0.207534 0.455445 0.944262 Br\n0.944262 0.292467 0.955445 Br\n0.955445 0.555739 0.792467 Br\n0.044555 0.444261 0.207534 Br\n0.555739 0.707534 0.455445 Br\n0.055739 0.792467 0.544555 Br\n0.792467 0.955445 0.555739 Br\n0.555739 0.792467 0.955445 Br\n0.792467 0.544555 0.055739 Br\n0.000000 0.500000 0.500000 Br\n0.055739 0.707534 0.044555 Br\n0.500000 0.000000 0.500000 Br\n0.944262 0.207534 0.455445 Br\n0.955445 0.944262 0.292467 Br\n0.292467 0.955445 0.944262 Br\n0.707534 0.044555 0.055739 Br\n0.455445 0.944262 0.207534 Br\n0.000000 0.000000 0.000000 Br\n0.544555 0.444261 0.292467 Br\n0.444261 0.207534 0.044555 Br\n0.544555 0.055739 0.792467 Br\n0.455445 0.555739 0.707534 Br\n0.707534 0.455445 0.555739 Br\n0.444261 0.292467 0.544555 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Hg",
"Bi",
"Sb",
"Br"
],
"chemical_system": "Bi-Br-Hg-Sb",
"density": 6.993819178326699,
"density_atomic": 0.030831807739451156,
"volume": 2335.2506803508527,
"volume_molar": 19.532233759664724,
"formula_full": "Hg24 Bi4 Sb16 Br28",
"formula_reduced": "Hg6BiSb4Br7",
"formula_anonymous": "AB4C6D7",
"energy_above_hull": 0.0,
"spacegroup": 205
},
{
"id": "jvasp-38102",
"created_at": "2022-09-04T14:38:02.450234Z",
"updated_at": "2022-09-04T14:38:02.450261Z",
"structure_string": "Rb2 Tl1 Ga1 F6\n1.0\n0.000000 4.530323 4.530323\n4.530323 -0.000000 4.530323\n4.530323 4.530323 -0.000000\nRb Tl Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.749999 0.749999 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ga\n0.287823 0.712176 0.712176 F\n0.287823 0.712176 0.287823 F\n0.712176 0.287823 0.712176 F\n0.712176 0.712176 0.287823 F\n0.287823 0.287823 0.712176 F\n0.712176 0.287823 0.287823 F\n",
"nsites": 10,
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"elements": [
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"Ga",
"F"
],
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"density": 4.991930344019234,
"density_atomic": 0.05377525801944346,
"volume": 185.9591263399296,
"volume_molar": 11.198720344256797,
"formula_full": "Rb2 Tl1 Ga1 F6",
"formula_reduced": "Rb2TlGaF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-38552",
"created_at": "2022-09-04T14:38:02.459311Z",
"updated_at": "2022-09-04T14:38:02.459339Z",
"structure_string": "Na1 In1 Ag2\n1.0\n0.000000 3.435367 3.435367\n3.435367 0.000000 3.435367\n3.435367 3.435367 0.000000\nNa In Ag\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Na\n0.250000 0.250000 0.250000 In\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-In-Na",
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"density_atomic": 0.04932993884945596,
"volume": 81.08666041948914,
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"formula_full": "Na1 In1 Ag2",
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},
{
"id": "jvasp-16620",
"created_at": "2022-09-04T14:37:49.408127Z",
"updated_at": "2022-09-04T14:37:49.408154Z",
"structure_string": "Sm1 Tl3\n1.0\n4.783122 0.000000 -0.000000\n-0.000000 4.783122 -0.000000\n0.000000 -0.000000 4.783122\nSm Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.036553217995456945,
"volume": 109.4294899151463,
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"spacegroup": 221
},
{
"id": "jvasp-40432",
"created_at": "2022-09-04T14:37:56.051441Z",
"updated_at": "2022-09-04T14:37:56.051459Z",
"structure_string": "K4 Ba2 Cd2 Sb4\n1.0\n5.064518 0.000000 0.000000\n0.000000 8.562783 0.000000\n0.000000 0.000000 9.898473\nK Ba Cd Sb\n4 2 2 4\ndirect\n0.500000 0.976763 0.423669 K\n0.000000 0.652276 0.337964 K\n0.500000 0.476763 0.576331 K\n0.000000 0.152276 0.662036 K\n0.000000 0.003940 0.050561 Ba\n0.000000 0.503940 0.949439 Ba\n0.500000 0.847059 0.820513 Cd\n0.500000 0.347059 0.179487 Cd\n0.000000 0.758617 0.675942 Sb\n0.500000 0.715743 0.114948 Sb\n0.000000 0.258617 0.324058 Sb\n0.500000 0.215743 0.885052 Sb\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.421193940465942,
"density_atomic": 0.027955031506558193,
"volume": 429.260829027677,
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"formula_full": "K4 Ba2 Cd2 Sb4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 26
},
{
"id": "jvasp-38001",
"created_at": "2022-09-04T14:38:02.649292Z",
"updated_at": "2022-09-04T14:38:02.649308Z",
"structure_string": "Na3 Br1 O1\n1.0\n4.558999 -0.000000 0.000000\n0.000000 4.558999 0.000000\n-0.000000 0.000000 4.558999\nNa Br O\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"volume": 94.75638652557068,
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"formula_full": "Na3 Br1 O1",
"formula_reduced": "Na3BrO",
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}
]
}