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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=948",
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"results": [
{
"id": "jvasp-16196",
"created_at": "2022-09-04T14:35:50.080857Z",
"updated_at": "2022-09-04T14:35:50.080894Z",
"structure_string": "Ba4 Sb2\n1.0\n5.025206 -0.000000 -1.367378\n-0.372069 5.011412 -1.367378\n0.073959 0.079653 10.189475\nBa Sb\n4 2\ndirect\n0.319422 0.319421 0.638843 Ba\n0.680579 0.680578 0.361157 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.865913 0.865911 0.731823 Sb\n0.134088 0.134088 0.268177 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-Sb",
"density": 5.108737357698083,
"density_atomic": 0.023282882656435123,
"volume": 257.70004893881423,
"volume_molar": 25.865099476140465,
"formula_full": "Ba4 Sb2",
"formula_reduced": "Ba2Sb",
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"spacegroup": 139
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{
"id": "jvasp-85489",
"created_at": "2022-09-04T14:35:51.704920Z",
"updated_at": "2022-09-04T14:35:51.704949Z",
"structure_string": "Ba2 Sb4\n1.0\n4.468351 0.000000 0.000000\n0.000000 5.083877 -1.046946\n0.000000 -0.008019 9.482655\nBa Sb\n2 4\ndirect\n0.250000 0.416817 0.286891 Ba\n0.750000 0.583183 0.713109 Ba\n0.250000 0.043244 0.605380 Sb\n0.750000 0.956756 0.394620 Sb\n0.250000 0.826130 0.021184 Sb\n0.750000 0.173870 0.978816 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-Sb",
"density": 5.87263494119191,
"density_atomic": 0.02785830078234069,
"volume": 215.37566296230764,
"volume_molar": 21.617042643955585,
"formula_full": "Ba2 Sb4",
"formula_reduced": "BaSb2",
"formula_anonymous": "AB2",
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"spacegroup": 11
},
{
"id": "jvasp-15703",
"created_at": "2022-09-04T14:36:12.993367Z",
"updated_at": "2022-09-04T14:36:12.993401Z",
"structure_string": "Ba2 Sb6\n1.0\n6.243836 -0.009850 1.969935\n1.681136 6.533786 1.626544\n-0.005526 0.007836 6.939895\nBa Sb\n2 6\ndirect\n0.178491 0.664729 0.664727 Ba\n0.821509 0.335273 0.335272 Ba\n0.295938 0.143896 0.579860 Sb\n0.704062 0.420141 0.856104 Sb\n0.270349 0.014812 0.014812 Sb\n0.729652 0.985189 0.985187 Sb\n0.295938 0.579860 0.143895 Sb\n0.704063 0.856106 0.420140 Sb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Sb"
],
"chemical_system": "Ba-Sb",
"density": 5.892982157210607,
"density_atomic": 0.028243433186688403,
"volume": 283.25168357260947,
"volume_molar": 21.322268862265425,
"formula_full": "Ba2 Sb6",
"formula_reduced": "BaSb3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.9958685675,
"spacegroup": 12
},
{
"id": "jvasp-22458",
"created_at": "2022-09-04T14:38:32.533292Z",
"updated_at": "2022-09-04T14:38:32.533300Z",
"structure_string": "Ba10 Sb6\n1.0\n5.048711 -8.744624 0.000000\n5.048711 8.744624 0.000000\n-0.000000 0.000000 7.754844\nBa Sb\n10 6\ndirect\n0.743375 0.000000 0.250000 Ba\n0.256624 0.000000 0.750000 Ba\n0.743375 0.743375 0.750000 Ba\n0.000000 0.743375 0.250000 Ba\n0.256624 0.256624 0.250000 Ba\n0.000000 0.256624 0.750000 Ba\n0.333333 0.666667 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.000000 0.389816 0.250000 Sb\n0.389816 0.389816 0.750000 Sb\n0.610183 0.000000 0.750000 Sb\n0.389816 0.000000 0.250000 Sb\n0.610183 0.610183 0.250000 Sb\n0.000000 0.610183 0.750000 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ba",
"Sb"
],
"chemical_system": "Ba-Sb",
"density": 5.101936252441848,
"density_atomic": 0.023366586289857612,
"volume": 684.7384466658223,
"volume_molar": 25.772445685033336,
"formula_full": "Ba10 Sb6",
"formula_reduced": "Ba5Sb3",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.39062976875,
"spacegroup": 193
},
{
"id": "jvasp-110748",
"created_at": "2022-09-04T14:38:39.794991Z",
"updated_at": "2022-09-04T14:38:39.795011Z",
"structure_string": "Ba3 Sb1\n1.0\n5.489209 -0.000000 0.000000\n0.000000 5.489209 0.000000\n-0.000000 -0.000000 5.489209\nBa Sb\n3 1\ndirect\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Sb"
],
"chemical_system": "Ba-Sb",
"density": 5.358587938986683,
"density_atomic": 0.02418414238708885,
"volume": 165.39763684717113,
"volume_molar": 24.901196261625678,
"formula_full": "Ba3 Sb1",
"formula_reduced": "Ba3Sb",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0656485025,
"spacegroup": 221
},
{
"id": "jvasp-78510",
"created_at": "2022-09-04T14:37:12.326326Z",
"updated_at": "2022-09-04T14:37:12.326345Z",
"structure_string": "Ba1 Sb2\n1.0\n-0.133171 0.000000 4.679036\n-2.558899 4.591623 -0.072818\n-2.558899 -4.591623 -0.072818\nBa Sb\n1 2\ndirect\n-0.000000 0.000000 0.500000 Ba\n0.500000 0.339637 0.160363 Sb\n0.500000 0.660363 0.839637 Sb\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Sb"
],
"chemical_system": "Ba-Sb",
"density": 5.7470144365153955,
"density_atomic": 0.027262388753285214,
"volume": 110.04171450817894,
"volume_molar": 22.08955647466626,
"formula_full": "Ba1 Sb2",
"formula_reduced": "BaSb2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.65140939,
"spacegroup": 65
},
{
"id": "jvasp-66501",
"created_at": "2022-09-04T14:36:02.330782Z",
"updated_at": "2022-09-04T14:36:02.330808Z",
"structure_string": "Ba1 Sc1 Sb1\n1.0\n0.000000 3.882200 3.882200\n3.882200 -0.000000 3.882200\n3.882200 3.882200 -0.000000\nBa Sc Sb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Sc",
"Sb"
],
"chemical_system": "Ba-Sb-Sc",
"density": 4.314398630357602,
"density_atomic": 0.025636429757399,
"volume": 117.020974776496,
"volume_molar": 23.490559399215616,
"formula_full": "Ba1 Sc1 Sb1",
"formula_reduced": "BaScSb",
"formula_anonymous": "ABC",
"energy_above_hull": 1.2660091066666666,
"spacegroup": 216
},
{
"id": "jvasp-69155",
"created_at": "2022-09-04T14:36:13.817093Z",
"updated_at": "2022-09-04T14:36:13.817122Z",
"structure_string": "Ba1 Sc1 Sb2\n1.0\n5.999468 -0.000000 -0.000000\n0.000000 5.999468 0.000000\n0.000000 0.000000 3.348657\nBa Sc Sb\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Sc",
"Sb"
],
"chemical_system": "Ba-Sb-Sc",
"density": 5.866263636547016,
"density_atomic": 0.033186682731530054,
"volume": 120.53027512146232,
"volume_molar": 18.146257065574304,
"formula_full": "Ba1 Sc1 Sb2",
"formula_reduced": "BaScSb2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.2427808550000004,
"spacegroup": 123
},
{
"id": "jvasp-65732",
"created_at": "2022-09-04T14:35:41.324527Z",
"updated_at": "2022-09-04T14:35:41.324548Z",
"structure_string": "Ba2 Sc1 Sb1\n1.0\n0.000000 4.212615 4.212615\n4.212615 0.000000 4.212615\n4.212615 4.212615 -0.000000\nBa Sc Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750001 Ba\n0.500001 0.500001 0.500001 Sc\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Sc",
"Sb"
],
"chemical_system": "Ba-Sb-Sc",
"density": 4.901923355104511,
"density_atomic": 0.026753135315098084,
"volume": 149.51518589832747,
"volume_molar": 22.510037380932378,
"formula_full": "Ba2 Sc1 Sb1",
"formula_reduced": "Ba2ScSb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.8855683225,
"spacegroup": 225
},
{
"id": "jvasp-64856",
"created_at": "2022-09-04T14:35:41.084872Z",
"updated_at": "2022-09-04T14:35:41.084897Z",
"structure_string": "Ba4 Sc1 Sb1\n1.0\n-0.000000 5.046910 5.046910\n5.046910 -0.000000 5.046910\n5.046910 5.046910 -0.000000\nBa Sc Sb\n4 1 1\ndirect\n0.127740 0.624087 0.624087 Ba\n0.624087 0.624087 0.624087 Ba\n0.624087 0.127740 0.624087 Ba\n0.624087 0.624087 0.127740 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Sc",
"Sb"
],
"chemical_system": "Ba-Sb-Sc",
"density": 4.62455498367285,
"density_atomic": 0.023336975712896307,
"volume": 257.1027228984227,
"volume_molar": 25.80514645122628,
"formula_full": "Ba4 Sc1 Sb1",
"formula_reduced": "Ba4ScSb",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.6521925383333332,
"spacegroup": 216
},
{
"id": "jvasp-63925",
"created_at": "2022-09-04T14:35:53.420017Z",
"updated_at": "2022-09-04T14:35:53.420043Z",
"structure_string": "Ba4 Sb1 Se1\n1.0\n-0.000000 4.879808 4.879808\n4.879808 -0.000000 4.879808\n4.879808 4.879808 -0.000000\nBa Sb Se\n4 1 1\ndirect\n0.125343 0.624886 0.624886 Ba\n0.624886 0.624886 0.624886 Ba\n0.624886 0.125343 0.624886 Ba\n0.624886 0.624886 0.125343 Ba\n0.250000 0.250000 0.250000 Sb\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"Se"
],
"chemical_system": "Ba-Sb-Se",
"density": 5.359056978132691,
"density_atomic": 0.025817432528648127,
"volume": 232.4011108905637,
"volume_molar": 23.325870042722393,
"formula_full": "Ba4 Sb1 Se1",
"formula_reduced": "Ba4SbSe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.3337188911111111,
"spacegroup": 216
},
{
"id": "jvasp-66451",
"created_at": "2022-09-04T14:35:45.660208Z",
"updated_at": "2022-09-04T14:35:45.660229Z",
"structure_string": "Ba4 Si1 Sb1\n1.0\n0.000000 4.887363 4.887363\n4.887363 0.000000 4.887363\n4.887363 4.887363 -0.000000\nBa Si Sb\n4 1 1\ndirect\n0.125732 0.624755 0.624755 Ba\n0.624755 0.624755 0.624755 Ba\n0.624755 0.125732 0.624755 Ba\n0.624755 0.624755 0.125732 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Si",
"Sb"
],
"chemical_system": "Ba-Sb-Si",
"density": 4.97242049598354,
"density_atomic": 0.02569788993839274,
"volume": 233.48220474070826,
"volume_molar": 23.434378365061406,
"formula_full": "Ba4 Si1 Sb1",
"formula_reduced": "Ba4SiSb",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.7374214299999999,
"spacegroup": 216
}
]
}