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{
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{
"id": "jvasp-113474",
"created_at": "2022-09-04T14:38:45.039640Z",
"updated_at": "2022-09-04T14:38:45.039669Z",
"structure_string": "Ba2 I1\n1.0\n4.285590 0.000000 0.000000\n0.000000 4.102272 0.000000\n0.000000 0.000000 9.580304\nBa I\n2 1\ndirect\n-0.033335 0.000000 0.713992 Ba\n-0.033335 0.000000 0.286008 Ba\n0.466669 0.000000 0.000000 I\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Ba-I",
"density": 3.95898198305909,
"density_atomic": 0.01781176233926151,
"volume": 168.42802766277998,
"volume_molar": 33.809909683814496,
"formula_full": "Ba2 I1",
"formula_reduced": "Ba2I",
"formula_anonymous": "AB2",
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"spacegroup": 47
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{
"id": "jvasp-114060",
"created_at": "2022-09-04T14:38:49.692669Z",
"updated_at": "2022-09-04T14:38:49.692696Z",
"structure_string": "Ba2 I1\n1.0\n6.498404 0.000000 2.233848\n0.000000 4.221210 0.000000\n2.718572 0.000000 7.982480\nBa I\n2 1\ndirect\n-0.033539 0.000000 -0.033148 Ba\n-0.033125 0.000000 0.466622 Ba\n0.466664 0.000000 -0.033473 I\n",
"nsites": 3,
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"density": 3.4489800252935194,
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"volume": 193.33354269060368,
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"formula_anonymous": "AB2",
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"spacegroup": 65
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{
"id": "jvasp-113482",
"created_at": "2022-09-04T14:38:45.945916Z",
"updated_at": "2022-09-04T14:38:45.945927Z",
"structure_string": "Ba2 I1\n1.0\n4.433921 0.182981 0.638989\n2.866364 -8.529098 -1.708247\n-1.761344 1.367994 -3.888489\nBa I\n2 1\ndirect\n0.303546 0.541094 0.507128 Ba\n0.830714 0.958305 0.978555 Ba\n0.067120 0.249698 0.742826 I\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"I"
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"chemical_system": "Ba-I",
"density": 4.36075444094329,
"density_atomic": 0.01961936731572182,
"volume": 152.91012965519917,
"volume_molar": 30.694877480448657,
"formula_full": "Ba2 I1",
"formula_reduced": "Ba2I",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0521819899999999,
"spacegroup": 166
},
{
"id": "jvasp-113479",
"created_at": "2022-09-04T14:38:45.052756Z",
"updated_at": "2022-09-04T14:38:45.052783Z",
"structure_string": "Ba2 I1\n1.0\n4.750471 -0.405215 0.246282\n-0.615551 -7.230801 -0.023034\n0.100369 -1.536639 -4.464507\nBa I\n2 1\ndirect\n0.545625 0.081918 0.455748 Ba\n0.045627 0.489146 0.752096 Ba\n0.045623 0.912026 0.040699 I\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"I"
],
"chemical_system": "Ba-I",
"density": 4.309949913570876,
"density_atomic": 0.019390793866489623,
"volume": 154.71259303026667,
"volume_molar": 31.05670041909536,
"formula_full": "Ba2 I1",
"formula_reduced": "Ba2I",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0757619899999999,
"spacegroup": 38
},
{
"id": "jvasp-12507",
"created_at": "2022-09-04T14:37:31.458501Z",
"updated_at": "2022-09-04T14:37:31.458525Z",
"structure_string": "Ba4 I8\n1.0\n5.295642 0.000000 0.000000\n-0.000000 8.909377 0.000000\n0.000000 0.000000 10.743266\nBa I\n4 8\ndirect\n0.250000 0.748498 0.620482 Ba\n0.750000 0.251502 0.379518 Ba\n0.250000 0.248498 0.879518 Ba\n0.750000 0.751502 0.120482 Ba\n0.250000 0.527283 0.331559 I\n0.750000 0.472718 0.668441 I\n0.250000 0.027283 0.168441 I\n0.750000 0.972718 0.831560 I\n0.750000 0.856206 0.430337 I\n0.250000 0.143794 0.569663 I\n0.750000 0.356206 0.069663 I\n0.250000 0.643795 0.930338 I\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"I"
],
"chemical_system": "Ba-I",
"density": 5.1254798321759845,
"density_atomic": 0.023674398999927015,
"volume": 506.8766476410655,
"volume_molar": 25.437354333761817,
"formula_full": "Ba4 I8",
"formula_reduced": "BaI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-104837",
"created_at": "2022-09-04T14:37:14.454680Z",
"updated_at": "2022-09-04T14:37:14.454698Z",
"structure_string": "Ba3 Ho1\n1.0\n5.269219 -0.066421 -4.685308\n-1.105465 5.152381 -4.685308\n0.054378 0.066421 7.050803\nBa Ho\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.499999 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.000000 Ho\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Ho"
],
"chemical_system": "Ba-Ho",
"density": 4.932513956063648,
"density_atomic": 0.020595396432397904,
"volume": 194.21816002083546,
"volume_molar": 29.240227444841892,
"formula_full": "Ba3 Ho1",
"formula_reduced": "Ba3Ho",
"formula_anonymous": "AB3",
"energy_above_hull": 0.2135533691666666,
"spacegroup": 139
},
{
"id": "jvasp-20429",
"created_at": "2022-09-04T14:37:36.532824Z",
"updated_at": "2022-09-04T14:37:36.532845Z",
"structure_string": "Ba1 Hg1\n1.0\n4.157748 0.000000 0.000000\n0.000000 4.157748 -0.000000\n0.000000 0.000000 4.157748\nBa Hg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 7.807008431653829,
"density_atomic": 0.027826302734797918,
"volume": 71.87444264734887,
"volume_molar": 21.6419005334441,
"formula_full": "Ba1 Hg1",
"formula_reduced": "BaHg",
"formula_anonymous": "AB",
"energy_above_hull": 0.130944,
"spacegroup": 221
},
{
"id": "jvasp-16011",
"created_at": "2022-09-04T14:36:57.378843Z",
"updated_at": "2022-09-04T14:36:57.378860Z",
"structure_string": "Ba2 Hg1\n1.0\n4.065478 -0.000000 -1.083443\n-0.288735 4.055211 -1.083443\n-0.032541 -0.034941 8.047201\nBa Hg\n2 1\ndirect\n0.369504 0.369504 0.739007 Ba\n0.630496 0.630496 0.260994 Ba\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 5.962173397911521,
"density_atomic": 0.022665229303363336,
"volume": 132.36133461728642,
"volume_molar": 26.56995294155865,
"formula_full": "Ba2 Hg1",
"formula_reduced": "Ba2Hg",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-40505",
"created_at": "2022-09-04T14:38:06.123378Z",
"updated_at": "2022-09-04T14:38:06.123395Z",
"structure_string": "Ba2 Hg6\n1.0\n3.613616 -6.258967 0.000000\n3.613616 6.258967 0.000000\n-0.000000 -0.000000 5.410766\nBa Hg\n2 6\ndirect\n0.333333 0.666668 0.750001 Ba\n0.666668 0.333333 0.250000 Ba\n0.695259 0.847630 0.250000 Hg\n0.152371 0.847630 0.250000 Hg\n0.152371 0.304742 0.250000 Hg\n0.304742 0.152371 0.750001 Hg\n0.847630 0.152371 0.750001 Hg\n0.847630 0.695259 0.750001 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 10.028757323024365,
"density_atomic": 0.03268560866462973,
"volume": 244.75603566339848,
"volume_molar": 18.424441232807073,
"formula_full": "Ba2 Hg6",
"formula_reduced": "BaHg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-7703",
"created_at": "2022-09-04T14:37:06.426087Z",
"updated_at": "2022-09-04T14:37:06.426105Z",
"structure_string": "Ba2 Hg4\n1.0\n4.816780 -0.000000 2.071797\n2.186144 6.066920 1.552604\n0.001267 0.100427 6.632287\nBa Hg\n2 4\ndirect\n0.499017 0.250984 0.750984 Ba\n0.500983 0.749017 0.249017 Ba\n0.833313 0.165348 0.168025 Hg\n0.166686 0.834653 0.831975 Hg\n0.166687 0.331975 0.334652 Hg\n0.833313 0.668025 0.665348 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ba",
"Hg"
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"chemical_system": "Ba-Hg",
"density": 9.24234117026796,
"density_atomic": 0.031007217825505275,
"volume": 193.50333311957593,
"volume_molar": 19.421738492920934,
"formula_full": "Ba2 Hg4",
"formula_reduced": "BaHg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0713646666666666,
"spacegroup": 191
},
{
"id": "jvasp-20618",
"created_at": "2022-09-04T14:38:14.370844Z",
"updated_at": "2022-09-04T14:38:14.370874Z",
"structure_string": "Ba1 Hg1\n1.0\n4.157748 0.000000 0.000000\n0.000000 4.157748 -0.000000\n0.000000 0.000000 4.157748\nBa Hg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 7.807008431653829,
"density_atomic": 0.027826302734797918,
"volume": 71.87444264734887,
"volume_molar": 21.6419005334441,
"formula_full": "Ba1 Hg1",
"formula_reduced": "BaHg",
"formula_anonymous": "AB",
"energy_above_hull": 0.130944,
"spacegroup": 221
},
{
"id": "jvasp-123729",
"created_at": "2022-09-04T14:38:55.171959Z",
"updated_at": "2022-09-04T14:38:55.171985Z",
"structure_string": "Ba1 Hf1\n1.0\n1.727975 -2.992941 0.000000\n1.727975 2.992941 0.000000\n0.000000 0.000000 6.101856\nBa Hf\n1 1\ndirect\n0.666668 0.333335 0.250000 Ba\n0.333335 0.666668 0.750000 Hf\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
"Hf"
],
"chemical_system": "Ba-Hf",
"density": 8.309158448679401,
"density_atomic": 0.031688554949469455,
"volume": 63.11426959005225,
"volume_molar": 19.00415077179411,
"formula_full": "Ba1 Hf1",
"formula_reduced": "BaHf",
"formula_anonymous": "AB",
"energy_above_hull": null,
"spacegroup": 187
}
]
}