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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4489",
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{
"id": "jvasp-64170",
"created_at": "2022-09-04T14:36:14.337606Z",
"updated_at": "2022-09-04T14:36:14.337631Z",
"structure_string": "Ba4 Hg1 Se1\n1.0\n0.000000 4.964706 4.964706\n4.964706 0.000000 4.964706\n4.964706 4.964706 -0.000000\nBa Hg Se\n4 1 1\ndirect\n0.121351 0.626217 0.626217 Ba\n0.626217 0.626217 0.626217 Ba\n0.626217 0.121351 0.626217 Ba\n0.626217 0.626217 0.121351 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "jvasp-18870",
"created_at": "2022-09-04T14:36:10.632833Z",
"updated_at": "2022-09-04T14:36:10.632854Z",
"structure_string": "K2 Hg7\n1.0\n3.544976 -6.140078 0.000000\n3.544976 6.140078 0.000000\n0.000000 0.000000 6.315499\nK Hg\n2 7\ndirect\n0.333334 0.666668 0.168108 K\n0.666668 0.333334 0.831892 K\n0.183016 0.816985 0.671855 Hg\n0.633969 0.816985 0.671855 Hg\n0.183016 0.366032 0.671855 Hg\n0.816985 0.183016 0.328145 Hg\n0.816985 0.633969 0.328145 Hg\n0.366032 0.183016 0.328145 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 9,
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"elements": [
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"density": 8.952990951967298,
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"volume": 274.93172303714647,
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{
"id": "jvasp-78461",
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"updated_at": "2022-09-04T14:36:32.472253Z",
"structure_string": "Sr1 S1\n1.0\n-3.014341 -3.014341 0.000000\n-3.014341 -0.000000 -3.014341\n0.000000 -3.014341 -3.014341\nSr S\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "S-Sr",
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"density_atomic": 0.036510926848869724,
"volume": 54.7781218559209,
"volume_molar": 16.494078019239403,
"formula_full": "Sr1 S1",
"formula_reduced": "SrS",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-101571",
"created_at": "2022-09-04T14:36:31.082872Z",
"updated_at": "2022-09-04T14:36:31.082894Z",
"structure_string": "K3 Ba1\n1.0\n6.439524 -0.000000 0.000000\n0.000000 6.439524 0.000000\n0.000000 0.000000 6.439524\nK Ba\n3 1\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.000000 0.000000 0.000000 Ba\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-K",
"density": 1.5833741614907204,
"density_atomic": 0.014979547445901997,
"volume": 267.03076407654044,
"volume_molar": 40.202421212981946,
"formula_full": "K3 Ba1",
"formula_reduced": "K3Ba",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-94205",
"created_at": "2022-09-04T14:36:03.414502Z",
"updated_at": "2022-09-04T14:36:03.414526Z",
"structure_string": "Mg6 Cu1 Si1\n1.0\n6.038409 -0.167167 0.000000\n-3.163975 5.480167 0.000000\n0.000000 0.000000 4.787578\nMg Cu Si\n6 1 1\ndirect\n0.675480 0.336622 0.250000 Mg\n0.675480 0.838857 0.250000 Mg\n0.320578 0.167107 0.750000 Mg\n0.320578 0.653473 0.750000 Mg\n0.838992 0.169496 0.750000 Mg\n0.836556 0.668278 0.750000 Mg\n0.162004 0.331002 0.250000 Cu\n0.170329 0.835165 0.250000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Cu",
"Si"
],
"chemical_system": "Cu-Mg-Si",
"density": 2.5293426491391795,
"density_atomic": 0.051316301694889675,
"volume": 155.8958797842729,
"volume_molar": 11.735336649561624,
"formula_full": "Mg6 Cu1 Si1",
"formula_reduced": "Mg6CuSi",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-19925",
"created_at": "2022-09-04T14:36:15.510399Z",
"updated_at": "2022-09-04T14:36:15.510429Z",
"structure_string": "Lu1 In3\n1.0\n4.598180 0.000000 0.000000\n0.000000 4.598180 0.000000\n-0.000000 -0.000000 4.598180\nLu In\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"In"
],
"chemical_system": "In-Lu",
"density": 8.871778638442992,
"density_atomic": 0.041143580849236444,
"volume": 97.22051210509144,
"volume_molar": 14.636890216403613,
"formula_full": "Lu1 In3",
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"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-99528",
"created_at": "2022-09-04T14:36:13.721901Z",
"updated_at": "2022-09-04T14:36:13.721926Z",
"structure_string": "Na2 Ga1 Hg1 F6\n1.0\n5.344012 -0.000000 3.085367\n1.781337 5.038383 3.085367\n-0.000000 -0.000000 6.170733\nNa Ga Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.780614 0.219386 0.219386 F\n0.219386 0.219386 0.780614 F\n0.219386 0.780614 0.780614 F\n0.219386 0.780614 0.219386 F\n0.780614 0.219386 0.780614 F\n0.780614 0.780614 0.219387 F\n",
"nsites": 10,
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"elements": [
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"Ga",
"Hg",
"F"
],
"chemical_system": "F-Ga-Hg-Na",
"density": 4.300390410086519,
"density_atomic": 0.06018726959641689,
"volume": 166.14809189808017,
"volume_molar": 10.005671964156544,
"formula_full": "Na2 Ga1 Hg1 F6",
"formula_reduced": "Na2GaHgF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-99429",
"created_at": "2022-09-04T14:36:13.343973Z",
"updated_at": "2022-09-04T14:36:13.344009Z",
"structure_string": "Nd1 Dy1 Zn2\n1.0\n4.421872 -0.000000 2.552969\n1.473957 4.168981 2.552969\n-0.000000 -0.000000 5.105938\nNd Dy Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750001 Zn\n",
"nsites": 4,
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"elements": [
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"Dy",
"Zn"
],
"chemical_system": "Dy-Nd-Zn",
"density": 7.719249732253559,
"density_atomic": 0.04249603114113534,
"volume": 94.12643704809592,
"volume_molar": 14.171066328522812,
"formula_full": "Nd1 Dy1 Zn2",
"formula_reduced": "NdDyZn2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-5509",
"created_at": "2022-09-04T14:36:10.192765Z",
"updated_at": "2022-09-04T14:36:10.192790Z",
"structure_string": "Ga8 Br16\n1.0\n7.544973 0.000000 0.000000\n0.000000 9.914748 0.000000\n0.000000 0.000000 10.011802\nGa Br\n8 16\ndirect\n0.750000 0.000000 0.679309 Ga\n0.750000 0.500000 0.820690 Ga\n0.250000 0.000000 0.320690 Ga\n0.250000 0.500000 0.179310 Ga\n0.157125 0.250000 0.750000 Ga\n0.342875 0.750000 0.750000 Ga\n0.842875 0.750000 0.250000 Ga\n0.657125 0.250000 0.250000 Ga\n0.498489 0.545384 0.316752 Br\n0.498489 0.954617 0.183248 Br\n-0.001511 0.954617 0.816752 Br\n-0.001511 0.545384 0.683248 Br\n0.501511 0.454617 0.683248 Br\n0.501511 0.045384 0.816752 Br\n0.337390 0.185942 0.452619 Br\n0.662610 0.814058 0.547381 Br\n0.162610 0.685943 0.047381 Br\n0.162610 0.814058 0.452619 Br\n0.001511 0.454617 0.316752 Br\n0.662610 0.685943 0.952619 Br\n0.837390 0.314058 0.952619 Br\n0.837390 0.185942 0.547381 Br\n0.337390 0.314058 0.047381 Br\n0.001511 0.045384 0.183248 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ga",
"Br"
],
"chemical_system": "Br-Ga",
"density": 4.071259741976256,
"density_atomic": 0.032044951547078725,
"volume": 748.9479260014011,
"volume_molar": 18.792790967877092,
"formula_full": "Ga8 Br16",
"formula_reduced": "GaBr2",
"formula_anonymous": "AB2",
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"spacegroup": 52
},
{
"id": "jvasp-102267",
"created_at": "2022-09-04T14:36:30.853018Z",
"updated_at": "2022-09-04T14:36:30.853147Z",
"structure_string": "Rb2 Tl1 Rh1 F6\n1.0\n5.579170 -0.000000 3.221135\n1.859723 5.260092 3.221135\n-0.000000 -0.000000 6.442270\nRb Tl Rh F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750001 Rb\n0.500000 0.500000 0.500001 Tl\n0.000000 0.000000 0.000000 Rh\n0.219826 0.219826 0.780175 F\n0.219825 0.780174 0.780175 F\n0.780174 0.780174 0.219827 F\n0.219825 0.780174 0.219827 F\n0.780174 0.219826 0.780175 F\n0.780174 0.219826 0.219827 F\n",
"nsites": 10,
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"elements": [
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"Rh",
"F"
],
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"density": 5.201474944387028,
"density_atomic": 0.05289299299847168,
"volume": 189.06095936542948,
"volume_molar": 11.385517095192565,
"formula_full": "Rb2 Tl1 Rh1 F6",
"formula_reduced": "Rb2TlRhF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-3930",
"created_at": "2022-09-04T14:36:31.603239Z",
"updated_at": "2022-09-04T14:36:31.603265Z",
"structure_string": "K5 Cu1 Sb2\n1.0\n5.636288 -0.001229 8.215333\n2.546317 5.028321 8.215333\n-0.002001 -0.001229 9.962903\nK Cu Sb\n5 1 2\ndirect\n0.500001 0.500000 0.499999 K\n0.364859 0.364858 0.364858 K\n0.635142 0.635141 0.635141 K\n0.217003 0.217003 0.217003 K\n0.782998 0.782997 0.782996 K\n0.000000 0.000000 0.000000 Cu\n0.089400 0.089400 0.089400 Sb\n0.910601 0.910599 0.910598 Sb\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.953994824207869,
"density_atomic": 0.028318148895342517,
"volume": 282.50434128184696,
"volume_molar": 21.26601135637952,
"formula_full": "K5 Cu1 Sb2",
"formula_reduced": "K5CuSb2",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-100596",
"created_at": "2022-09-04T14:36:32.853774Z",
"updated_at": "2022-09-04T14:36:32.853799Z",
"structure_string": "Ga3 Te1\n1.0\n4.078428 0.003262 -4.277483\n-0.651294 4.026091 -4.277483\n-0.002774 -0.003262 5.910197\nGa Te\n3 1\ndirect\n0.750001 0.250000 0.500001 Ga\n0.250001 0.750000 0.500002 Ga\n0.500001 0.500000 0.000001 Ga\n0.000000 0.000000 0.000000 Te\n",
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"density": 5.768406472877874,
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"volume": 96.9449853350608,
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"formula_full": "Ga3 Te1",
"formula_reduced": "Ga3Te",
"formula_anonymous": "AB3",
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"spacegroup": 139
}
]
}