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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_reduced&page=431",
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"results": [
{
"id": "jvasp-79630",
"created_at": "2022-09-04T14:37:15.116193Z",
"updated_at": "2022-09-04T14:37:15.116208Z",
"structure_string": "Ba2 Si2\n1.0\n-0.004972 0.007982 4.150383\n5.057073 -0.014337 0.005997\n-2.511268 6.056122 -0.014683\nBa Si\n2 2\ndirect\n0.750047 0.641415 0.282849 Ba\n0.249953 0.358584 0.717150 Ba\n0.749984 0.941001 0.881978 Si\n0.250017 0.058998 0.118022 Si\n",
"nsites": 4,
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"elements": [
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"density": 4.326871813043787,
"density_atomic": 0.03150551635170357,
"volume": 126.96189312839849,
"volume_molar": 19.114559789382312,
"formula_full": "Ba2 Si2",
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{
"id": "jvasp-87869",
"created_at": "2022-09-04T14:35:51.023558Z",
"updated_at": "2022-09-04T14:35:51.023579Z",
"structure_string": "Ba8 Si16\n1.0\n6.772015 -0.000000 0.000000\n0.000000 8.983549 0.000000\n0.000000 0.000000 11.599846\nBa Si\n8 16\ndirect\n0.749999 0.985090 0.307330 Ba\n0.749999 0.485090 0.192670 Ba\n0.250000 0.514910 0.807330 Ba\n0.749999 0.160166 0.906037 Ba\n0.250000 0.839834 0.093963 Ba\n0.749999 0.660166 0.593963 Ba\n0.250000 0.339834 0.406037 Ba\n0.250000 0.014910 0.692670 Ba\n0.250000 0.918312 0.409529 Si\n0.749999 0.081688 0.590472 Si\n0.250000 0.418312 0.090472 Si\n0.749999 0.581688 0.909529 Si\n0.929236 0.306170 0.645675 Si\n0.250000 0.196876 0.964712 Si\n0.749999 0.803124 0.035288 Si\n0.929236 0.806170 0.854326 Si\n0.429237 0.193830 0.145675 Si\n0.570763 0.306170 0.645675 Si\n0.070763 0.693830 0.354326 Si\n0.070763 0.193830 0.145675 Si\n0.570763 0.806170 0.854326 Si\n0.429237 0.693830 0.354326 Si\n0.749999 0.303124 0.464712 Si\n0.250000 0.696876 0.535288 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "Ba-Si",
"density": 3.642482626795938,
"density_atomic": 0.03400894547023764,
"volume": 705.6966826861244,
"volume_molar": 17.707519820837067,
"formula_full": "Ba8 Si16",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.6478543899999998,
"spacegroup": 62
},
{
"id": "jvasp-14905",
"created_at": "2022-09-04T14:36:53.522730Z",
"updated_at": "2022-09-04T14:36:53.522740Z",
"structure_string": "Ba1 Si2\n1.0\n2.106769 -3.649031 -0.000000\n2.106769 3.649031 -0.000000\n-0.000000 0.000000 5.050501\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 4.137772878612037,
"density_atomic": 0.03863334615839435,
"volume": 77.6531234881955,
"volume_molar": 15.58793466998585,
"formula_full": "Ba1 Si2",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.6637177233333331,
"spacegroup": 191
},
{
"id": "jvasp-58358",
"created_at": "2022-09-04T14:37:45.756650Z",
"updated_at": "2022-09-04T14:37:45.756667Z",
"structure_string": "Ba4 Si8\n1.0\n6.791856 0.000000 0.000000\n0.000000 6.791856 0.000000\n-0.000000 0.000000 6.791856\nBa Si\n4 8\ndirect\n0.625000 0.375000 0.875001 Ba\n0.375000 0.875001 0.625000 Ba\n0.875001 0.625000 0.375000 Ba\n0.125000 0.125000 0.125000 Ba\n0.831231 0.831231 0.831231 Si\n0.581231 0.918770 0.081231 Si\n0.918770 0.081231 0.581231 Si\n0.081231 0.581231 0.918770 Si\n0.418770 0.418770 0.418770 Si\n0.168769 0.331231 0.668770 Si\n0.668770 0.168769 0.331231 Si\n0.331231 0.668770 0.168769 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 4.10223145951741,
"density_atomic": 0.03830150485460005,
"volume": 313.3036168044658,
"volume_molar": 15.722987341779952,
"formula_full": "Ba4 Si8",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.6511443899999996,
"spacegroup": 212
},
{
"id": "jvasp-36412",
"created_at": "2022-09-04T14:37:19.812939Z",
"updated_at": "2022-09-04T14:37:19.812957Z",
"structure_string": "Ba1 Si2\n1.0\n4.813375 0.000000 -0.000000\n-0.000000 4.813375 0.000000\n-2.406688 -2.406688 4.430977\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.623608 0.623608 0.247214 Si\n0.376393 0.376393 0.752787 Si\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 3.1298727883528303,
"density_atomic": 0.02922283615159033,
"volume": 102.65944018704488,
"volume_molar": 20.607653304972832,
"formula_full": "Ba1 Si2",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.7909110566666664,
"spacegroup": 139
},
{
"id": "jvasp-14254",
"created_at": "2022-09-04T14:37:39.549679Z",
"updated_at": "2022-09-04T14:37:39.549699Z",
"structure_string": "Ba1 Si2\n1.0\n2.106769 -3.649031 0.000000\n2.106769 3.649031 -0.000000\n0.000000 0.000000 5.050501\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 4.137772878612037,
"density_atomic": 0.03863334615839435,
"volume": 77.6531234881955,
"volume_molar": 15.58793466998585,
"formula_full": "Ba1 Si2",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.6637177233333331,
"spacegroup": 191
},
{
"id": "jvasp-14901",
"created_at": "2022-09-04T14:36:47.417918Z",
"updated_at": "2022-09-04T14:36:47.417928Z",
"structure_string": "Ba1 Si2\n1.0\n2.049029 -3.549022 -0.000000\n2.049029 3.549022 0.000000\n0.000000 -0.000000 5.376213\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.566689 Si\n0.333333 0.666667 0.433310 Si\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 4.1092476842505095,
"density_atomic": 0.03836701358279536,
"volume": 78.19216873698161,
"volume_molar": 15.696141548792491,
"formula_full": "Ba1 Si2",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.6516043899999997,
"spacegroup": 164
},
{
"id": "jvasp-68973",
"created_at": "2022-09-04T14:36:03.427881Z",
"updated_at": "2022-09-04T14:36:03.427901Z",
"structure_string": "Ba1 Si2 Br1\n1.0\n-2.137920 2.137920 6.423515\n2.137920 -2.137920 6.423515\n2.137920 2.137920 -6.423515\nBa Si Br\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Br"
],
"chemical_system": "Ba-Br-Si",
"density": 3.865762337384221,
"density_atomic": 0.034059977540002666,
"volume": 117.43988953903717,
"volume_molar": 17.680988641073334,
"formula_full": "Ba1 Si2 Br1",
"formula_reduced": "BaSi2Br",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.4365443187499998,
"spacegroup": 139
},
{
"id": "jvasp-69275",
"created_at": "2022-09-04T14:36:18.269263Z",
"updated_at": "2022-09-04T14:36:18.269287Z",
"structure_string": "Ba1 Si2 Br1\n1.0\n4.260626 0.000000 -0.000000\n0.000000 4.260626 0.000000\n-0.000000 -0.000000 6.501962\nBa Si Br\n1 2 1\ndirect\n0.500001 0.500001 0.500000 Ba\n0.000000 0.500001 0.000000 Si\n0.500001 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Br"
],
"chemical_system": "Ba-Br-Si",
"density": 3.8464450377907893,
"density_atomic": 0.03388977908162278,
"volume": 118.0296864835291,
"volume_molar": 17.769784646562044,
"formula_full": "Ba1 Si2 Br1",
"formula_reduced": "BaSi2Br",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.43560931875,
"spacegroup": 123
},
{
"id": "jvasp-68996",
"created_at": "2022-09-04T14:36:11.880288Z",
"updated_at": "2022-09-04T14:36:11.880307Z",
"structure_string": "Ba1 Si2 Ir1\n1.0\n4.332930 0.000000 0.000000\n0.000000 4.332930 0.000000\n0.000000 -0.000000 4.656980\nBa Si Ir\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Si",
"Ir"
],
"chemical_system": "Ba-Ir-Si",
"density": 7.325679381262431,
"density_atomic": 0.04575012370463965,
"volume": 87.4314575808316,
"volume_molar": 13.163113610093424,
"formula_full": "Ba1 Si2 Ir1",
"formula_reduced": "BaSi2Ir",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.7847860675,
"spacegroup": 123
},
{
"id": "jvasp-69370",
"created_at": "2022-09-04T14:35:48.758051Z",
"updated_at": "2022-09-04T14:35:48.758080Z",
"structure_string": "Ba1 Si2 Mo1\n1.0\n4.436456 0.000000 -0.000000\n-0.000000 4.436456 0.000000\n-0.000000 0.000000 4.450167\nBa Si Mo\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Mo\n",
"nsites": 4,
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"elements": [
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"Si",
"Mo"
],
"chemical_system": "Ba-Mo-Si",
"density": 5.487265575158228,
"density_atomic": 0.045667929839931024,
"volume": 87.58881810540247,
"volume_molar": 13.186804790819254,
"formula_full": "Ba1 Si2 Mo1",
"formula_reduced": "BaSi2Mo",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.2337497675,
"spacegroup": 123
},
{
"id": "jvasp-69154",
"created_at": "2022-09-04T14:36:12.793541Z",
"updated_at": "2022-09-04T14:36:12.793558Z",
"structure_string": "Ba1 Si2 P1\n1.0\n-2.152061 2.152061 5.267382\n2.152061 -2.152061 5.267382\n2.152061 2.152061 -5.267382\nBa Si P\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 P\n",
"nsites": 4,
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"elements": [
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"Si",
"P"
],
"chemical_system": "Ba-P-Si",
"density": 3.819854774731863,
"density_atomic": 0.04099170949465432,
"volume": 97.58070715547092,
"volume_molar": 14.691118848764626,
"formula_full": "Ba1 Si2 P1",
"formula_reduced": "BaSi2P",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.3199121675,
"spacegroup": 139
}
]
}