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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-chemical_system&page=3843",
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"results": [
{
"id": "jvasp-101232",
"created_at": "2022-09-04T14:36:40.996260Z",
"updated_at": "2022-09-04T14:36:40.996281Z",
"structure_string": "Ba1 Ga2 Si1 Se6\n1.0\n6.295310 0.016008 -1.476750\n-1.207717 6.380232 -1.076440\n-0.063072 0.047662 6.703247\nBa Ga Si Se\n1 2 1 6\ndirect\n0.994087 0.979870 0.964795 Ba\n0.529897 0.376300 0.798071 Ga\n0.794504 0.516848 0.388631 Ga\n0.375865 0.808146 0.529281 Si\n0.696980 0.864996 0.438729 Se\n0.432683 0.725784 0.857537 Se\n0.883104 0.432290 0.734533 Se\n0.121886 0.580135 0.258881 Se\n0.235210 0.113075 0.546445 Se\n0.568095 0.234964 0.115409 Se\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.03714932036423123,
"volume": 269.18392858751673,
"volume_molar": 16.210635082838138,
"formula_full": "Ba1 Ga2 Si1 Se6",
"formula_reduced": "BaGa2SiSe6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 1
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{
"id": "jvasp-64224",
"created_at": "2022-09-04T14:36:13.773976Z",
"updated_at": "2022-09-04T14:36:13.773998Z",
"structure_string": "Ba4 Ga1 Se1\n1.0\n0.000000 4.920028 4.920028\n4.920028 0.000000 4.920028\n4.920028 4.920028 -0.000000\nBa Ga Se\n4 1 1\ndirect\n0.122410 0.625863 0.625863 Ba\n0.625863 0.625863 0.625863 Ba\n0.625863 0.122410 0.625863 Ba\n0.625863 0.625863 0.122410 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
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"elements": [
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"Ga",
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],
"chemical_system": "Ba-Ga-Se",
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"volume": 238.19504269834377,
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"formula_full": "Ba4 Ga1 Se1",
"formula_reduced": "Ba4GaSe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-65670",
"created_at": "2022-09-04T14:36:21.865158Z",
"updated_at": "2022-09-04T14:36:21.865182Z",
"structure_string": "Ba2 Ga1 Se1\n1.0\n0.000000 4.045055 4.045055\n4.045055 0.000000 4.045055\n4.045055 4.045055 0.000000\nBa Ga Se\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Ga\n0.499999 0.499999 0.499999 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ga",
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],
"chemical_system": "Ba-Ga-Se",
"density": 5.310458711228051,
"density_atomic": 0.030217372797780716,
"volume": 132.37418179166707,
"volume_molar": 19.9293988934812,
"formula_full": "Ba2 Ga1 Se1",
"formula_reduced": "Ba2GaSe",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-10183",
"created_at": "2022-09-04T14:37:16.371101Z",
"updated_at": "2022-09-04T14:37:16.371125Z",
"structure_string": "Ba2 Ga4 Se8\n1.0\n6.501387 -0.116590 0.000000\n-3.311040 5.596305 0.000000\n0.000000 0.000000 11.421080\nBa Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.250000 Ba\n0.500000 0.500000 0.750000 Ba\n0.242560 0.759138 0.500000 Ga\n0.757441 0.240862 0.500000 Ga\n0.240863 0.757441 0.000000 Ga\n0.759138 0.242560 0.000000 Ga\n0.500000 0.000000 0.336136 Se\n0.000000 0.500000 0.163864 Se\n0.653132 0.825016 0.000000 Se\n0.346868 0.174985 0.000000 Se\n0.825016 0.653132 0.500000 Se\n0.174985 0.346868 0.500000 Se\n0.500000 0.000000 0.663865 Se\n0.000000 0.500000 0.836136 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Se"
],
"chemical_system": "Ba-Ga-Se",
"density": 4.787052768007154,
"density_atomic": 0.03405226332043746,
"volume": 411.13273054004287,
"volume_molar": 17.68499410253778,
"formula_full": "Ba2 Ga4 Se8",
"formula_reduced": "Ba(GaSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.5956121815476192,
"spacegroup": 66
},
{
"id": "jvasp-64248",
"created_at": "2022-09-04T14:35:53.388789Z",
"updated_at": "2022-09-04T14:35:53.388808Z",
"structure_string": "Ba4 Sc1 Ga1\n1.0\n-0.000000 5.063743 5.063743\n5.063743 -0.000000 5.063743\n5.063743 5.063743 -0.000000\nBa Sc Ga\n4 1 1\ndirect\n0.126556 0.624481 0.624481 Ba\n0.624481 0.624481 0.624481 Ba\n0.624481 0.126556 0.624481 Ba\n0.624481 0.624481 0.126556 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Sc",
"Ga"
],
"chemical_system": "Ba-Ga-Sc",
"density": 4.245840284144832,
"density_atomic": 0.02310501672457788,
"volume": 259.68386309876684,
"volume_molar": 26.064212944689064,
"formula_full": "Ba4 Sc1 Ga1",
"formula_reduced": "Ba4ScGa",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.3121135758333332,
"spacegroup": 216
},
{
"id": "jvasp-64553",
"created_at": "2022-09-04T14:36:02.171371Z",
"updated_at": "2022-09-04T14:36:02.171398Z",
"structure_string": "Ba4 Ga1 Sb1\n1.0\n-0.000000 4.964871 4.964871\n4.964871 -0.000000 4.964871\n4.964871 4.964871 -0.000000\nBa Ga Sb\n4 1 1\ndirect\n0.121983 0.626006 0.626006 Ba\n0.626006 0.626006 0.626006 Ba\n0.626006 0.121983 0.626006 Ba\n0.626006 0.626006 0.121983 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Sb"
],
"chemical_system": "Ba-Ga-Sb",
"density": 5.025634408271535,
"density_atomic": 0.02451304982811842,
"volume": 244.76758469758104,
"volume_molar": 24.56708080890092,
"formula_full": "Ba4 Ga1 Sb1",
"formula_reduced": "Ba4GaSb",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0609703841666666,
"spacegroup": 216
},
{
"id": "jvasp-69146",
"created_at": "2022-09-04T14:35:43.463523Z",
"updated_at": "2022-09-04T14:35:43.463540Z",
"structure_string": "Ba1 Ga1 Sb2\n1.0\n4.314348 -0.000000 0.000000\n-0.000000 4.314348 0.000000\n-0.000000 0.000000 6.802727\nBa Ga Sb\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.706570 Sb\n0.000000 0.000000 0.293430 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Sb"
],
"chemical_system": "Ba-Ga-Sb",
"density": 5.90878218806435,
"density_atomic": 0.03158978011762986,
"volume": 126.62323020626694,
"volume_molar": 19.063572894700584,
"formula_full": "Ba1 Ga1 Sb2",
"formula_reduced": "BaGaSb2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5245476237500002,
"spacegroup": 123
},
{
"id": "jvasp-66053",
"created_at": "2022-09-04T14:35:42.163074Z",
"updated_at": "2022-09-04T14:35:42.163101Z",
"structure_string": "Ba1 Ga1 Sb1\n1.0\n0.000000 3.891047 3.891047\n3.891047 0.000000 3.891047\n3.891047 3.891047 0.000000\nBa Ga Sb\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Sb"
],
"chemical_system": "Ba-Ga-Sb",
"density": 4.634092398632162,
"density_atomic": 0.02546195985133028,
"volume": 117.82282344001351,
"volume_molar": 23.65152091654629,
"formula_full": "Ba1 Ga1 Sb1",
"formula_reduced": "BaGaSb",
"formula_anonymous": "ABC",
"energy_above_hull": 0.183961465,
"spacegroup": 216
},
{
"id": "jvasp-19109",
"created_at": "2022-09-04T14:37:04.944897Z",
"updated_at": "2022-09-04T14:37:04.944920Z",
"structure_string": "Ba2 Ga8 S14\n1.0\n5.967420 0.000000 0.000000\n0.000000 6.261993 0.000000\n0.000000 0.000000 14.812603\nBa Ga S\n2 8 14\ndirect\n0.450857 0.665977 0.500000 Ba\n0.950857 0.334022 0.000000 Ba\n0.340410 0.828134 0.880245 Ga\n0.840410 0.171866 0.619755 Ga\n0.840410 0.171866 0.380245 Ga\n0.340410 0.828134 0.119755 Ga\n0.356803 0.312210 0.751462 Ga\n0.856803 0.687790 0.748538 Ga\n0.856803 0.687790 0.251462 Ga\n0.356803 0.312210 0.248538 Ga\n0.958293 0.369252 0.500000 S\n0.458293 0.630748 0.000000 S\n0.949628 0.824159 0.612791 S\n0.449628 0.175841 0.887208 S\n0.956938 0.809032 0.114236 S\n0.456938 0.190968 0.385764 S\n0.461852 0.673259 0.744564 S\n0.956938 0.809032 0.885764 S\n0.961852 0.326741 0.244564 S\n0.461852 0.673259 0.255436 S\n0.449628 0.175841 0.112791 S\n0.961852 0.326741 0.755436 S\n0.456938 0.190968 0.614236 S\n0.949628 0.824159 0.387209 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"S"
],
"chemical_system": "Ba-Ga-S",
"density": 3.844019890932154,
"density_atomic": 0.043359141545497075,
"volume": 553.5164937436923,
"volume_molar": 13.888975992942395,
"formula_full": "Ba2 Ga8 S14",
"formula_reduced": "BaGa4S7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 1.0556812725000002,
"spacegroup": 31
},
{
"id": "jvasp-66404",
"created_at": "2022-09-04T14:35:42.098918Z",
"updated_at": "2022-09-04T14:35:42.098945Z",
"structure_string": "Ba4 Ga1 Ru1\n1.0\n0.000000 4.813178 4.813178\n4.813178 0.000000 4.813178\n4.813178 4.813178 -0.000000\nBa Ga Ru\n4 1 1\ndirect\n0.123872 0.625376 0.625376 Ba\n0.625376 0.625376 0.625376 Ba\n0.625376 0.123872 0.625376 Ba\n0.625376 0.625376 0.123872 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Ru"
],
"chemical_system": "Ba-Ga-Ru",
"density": 5.361875762402938,
"density_atomic": 0.026904534716642423,
"volume": 223.0107326958738,
"volume_molar": 22.38336705475477,
"formula_full": "Ba4 Ga1 Ru1",
"formula_reduced": "Ba4GaRu",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.7275311174999999,
"spacegroup": 216
},
{
"id": "jvasp-66399",
"created_at": "2022-09-04T14:36:19.729933Z",
"updated_at": "2022-09-04T14:36:19.729959Z",
"structure_string": "Ba4 Ga1 Rh1\n1.0\n-0.000000 4.817647 4.817647\n4.817647 0.000000 4.817647\n4.817647 4.817647 0.000000\nBa Ga Rh\n4 1 1\ndirect\n0.123771 0.625410 0.625410 Ba\n0.625410 0.625410 0.625410 Ba\n0.625410 0.123771 0.625410 Ba\n0.625410 0.625410 0.123771 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
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"elements": [
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"Rh"
],
"chemical_system": "Ba-Ga-Rh",
"density": 5.360597212486715,
"density_atomic": 0.026829731686164662,
"volume": 223.632501069477,
"volume_molar": 22.445773332520684,
"formula_full": "Ba4 Ga1 Rh1",
"formula_reduced": "Ba4GaRh",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.3893415341666666,
"spacegroup": 216
},
{
"id": "jvasp-69077",
"created_at": "2022-09-04T14:36:17.440210Z",
"updated_at": "2022-09-04T14:36:17.440237Z",
"structure_string": "Ba1 Ga1 Re2\n1.0\n-1.992422 1.992422 5.481338\n1.992422 -1.992422 5.481338\n1.992422 1.992422 -5.481338\nBa Ga Re\n1 1 2\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ga\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.000000 Re\n",
"nsites": 4,
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"elements": [
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"Re"
],
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"density": 11.055192927980368,
"density_atomic": 0.04595690359660758,
"volume": 87.03806581728168,
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"formula_full": "Ba1 Ga1 Re2",
"formula_reduced": "BaGaRe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.63787857375,
"spacegroup": 139
}
]
}