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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=elements&page=1296",
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"results": [
{
"id": "jvasp-24650",
"created_at": "2022-09-04T14:37:07.680344Z",
"updated_at": "2022-09-04T14:37:07.680365Z",
"structure_string": "Ba4 Hg4 S8\n1.0\n4.251001 0.000000 0.000000\n0.000000 7.396571 0.000000\n0.000000 0.000000 14.514128\nBa Hg S\n4 4 8\ndirect\n0.000000 0.005991 0.898348 Ba\n0.000000 0.681071 0.609009 Ba\n0.000000 0.505990 0.101653 Ba\n0.000000 0.181071 0.390991 Ba\n0.500000 0.662704 0.353116 Hg\n0.500000 0.162704 0.646884 Hg\n0.500000 0.003634 0.143234 Hg\n0.500000 0.503634 0.856766 Hg\n0.500000 0.389507 0.530331 S\n0.500000 0.889507 0.469669 S\n0.000000 0.886882 0.224774 S\n0.000000 0.386882 0.775226 S\n0.500000 0.395395 0.261673 S\n0.500000 0.731217 0.983860 S\n0.500000 0.231217 0.016140 S\n0.500000 0.895395 0.738327 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"S"
],
"chemical_system": "Ba-Hg-S",
"density": 5.851582444239015,
"density_atomic": 0.035059635475583766,
"volume": 456.3652697171573,
"volume_molar": 17.17684932632554,
"formula_full": "Ba4 Hg4 S8",
"formula_reduced": "BaHgS2",
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"spacegroup": 26
},
{
"id": "jvasp-49409",
"created_at": "2022-09-04T14:37:07.304534Z",
"updated_at": "2022-09-04T14:37:07.304554Z",
"structure_string": "Ba8 Hg4 S12\n1.0\n4.386710 -0.000000 0.000000\n-0.000000 8.996967 0.000000\n0.000000 0.000000 17.405694\nBa Hg S\n8 4 12\ndirect\n0.250000 0.258561 0.960969 Ba\n0.250000 0.424811 0.215236 Ba\n0.750000 0.075189 0.715235 Ba\n0.250000 0.924811 0.284764 Ba\n0.250000 0.758562 0.539031 Ba\n0.750000 0.241439 0.460969 Ba\n0.750000 0.741439 0.039031 Ba\n0.750000 0.575190 0.784764 Ba\n0.750000 0.124678 0.133404 Hg\n0.250000 0.875322 0.866595 Hg\n0.750000 0.624678 0.366596 Hg\n0.250000 0.375322 0.633404 Hg\n0.250000 0.114115 0.571838 S\n0.250000 0.810093 0.721250 S\n0.750000 0.189907 0.278750 S\n0.250000 0.310093 0.778750 S\n0.750000 0.689907 0.221250 S\n0.250000 0.983246 0.095597 S\n0.750000 0.016754 0.904402 S\n0.250000 0.483246 0.404403 S\n0.750000 0.516754 0.595597 S\n0.250000 0.614115 0.928162 S\n0.750000 0.885885 0.428162 S\n0.750000 0.385885 0.071838 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"S"
],
"chemical_system": "Ba-Hg-S",
"density": 5.525258095117843,
"density_atomic": 0.0349369384962817,
"volume": 686.9520064717261,
"volume_molar": 17.23717365973819,
"formula_full": "Ba8 Hg4 S12",
"formula_reduced": "Ba2HgS3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.38969609,
"spacegroup": 62
},
{
"id": "jvasp-64512",
"created_at": "2022-09-04T14:35:42.256788Z",
"updated_at": "2022-09-04T14:35:42.256815Z",
"structure_string": "Ba4 Hg1 Sb1\n1.0\n-0.000000 4.998321 4.998321\n4.998321 0.000000 4.998321\n4.998321 4.998321 -0.000000\nBa Hg Sb\n4 1 1\ndirect\n0.120928 0.626357 0.626357 Ba\n0.626357 0.626357 0.626357 Ba\n0.626357 0.120928 0.626357 Ba\n0.626357 0.626357 0.120928 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"Sb"
],
"chemical_system": "Ba-Hg-Sb",
"density": 5.795525098522649,
"density_atomic": 0.02402419384676843,
"volume": 249.7482345617636,
"volume_molar": 25.06698371820729,
"formula_full": "Ba4 Hg1 Sb1",
"formula_reduced": "Ba4HgSb",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-66405",
"created_at": "2022-09-04T14:35:43.828768Z",
"updated_at": "2022-09-04T14:35:43.828798Z",
"structure_string": "Ba1 Hg1 Sb1\n1.0\n-0.000000 3.957095 3.957095\n3.957095 0.000000 3.957095\n3.957095 3.957095 -0.000000\nBa Hg Sb\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Sb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"Sb"
],
"chemical_system": "Ba-Hg-Sb",
"density": 6.159457258838491,
"density_atomic": 0.024208162664706566,
"volume": 123.92514217420324,
"volume_molar": 24.876488329202143,
"formula_full": "Ba1 Hg1 Sb1",
"formula_reduced": "BaHgSb",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-69184",
"created_at": "2022-09-04T14:35:41.146675Z",
"updated_at": "2022-09-04T14:35:41.146696Z",
"structure_string": "Ba1 Hg1 Se4\n1.0\n-0.000000 4.280252 4.280252\n4.280252 0.000000 4.280252\n4.280252 4.280252 0.000000\nBa Hg Se\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Hg\n0.122856 0.625714 0.625714 Se\n0.625714 0.625714 0.625714 Se\n0.625714 0.122856 0.625714 Se\n0.625714 0.625714 0.122856 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"Se"
],
"chemical_system": "Ba-Hg-Se",
"density": 6.921933732399398,
"density_atomic": 0.03825720500030446,
"volume": 156.83320305161473,
"volume_molar": 15.741193743641423,
"formula_full": "Ba1 Hg1 Se4",
"formula_reduced": "BaHgSe4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.6526047625,
"spacegroup": 216
},
{
"id": "jvasp-69254",
"created_at": "2022-09-04T14:35:58.216816Z",
"updated_at": "2022-09-04T14:35:58.216841Z",
"structure_string": "Ba1 Hg1 Se2\n1.0\n4.426130 -0.000000 0.000000\n0.000000 4.426130 0.000000\n0.000000 -0.000000 7.070054\nBa Hg Se\n1 1 2\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.826617 Se\n0.000000 0.000000 0.173383 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"Se"
],
"chemical_system": "Ba-Hg-Se",
"density": 5.944522386827034,
"density_atomic": 0.02887945076855083,
"volume": 138.50678920652894,
"volume_molar": 20.85268452043415,
"formula_full": "Ba1 Hg1 Se2",
"formula_reduced": "BaHgSe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0550879604166665,
"spacegroup": 123
},
{
"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",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"Se"
],
"chemical_system": "Ba-Hg-Se",
"density": 5.623654469378252,
"density_atomic": 0.02451549395329656,
"volume": 244.74318206397754,
"volume_molar": 24.56463154065967,
"formula_full": "Ba4 Hg1 Se1",
"formula_reduced": "Ba4HgSe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-65709",
"created_at": "2022-09-04T14:36:20.935878Z",
"updated_at": "2022-09-04T14:36:20.935905Z",
"structure_string": "Ba2 Hg1 Te1\n1.0\n-0.000000 4.188771 4.188771\n4.188771 0.000000 4.188771\n4.188771 4.188771 -0.000000\nBa Hg Te\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"Te"
],
"chemical_system": "Ba-Hg-Te",
"density": 6.810267802923037,
"density_atomic": 0.027212606469780885,
"volume": 146.9906972873741,
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"formula_full": "Ba2 Hg1 Te1",
"formula_reduced": "Ba2HgTe",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-69355",
"created_at": "2022-09-04T14:35:46.503300Z",
"updated_at": "2022-09-04T14:35:46.503331Z",
"structure_string": "Ba1 Hg1 W2\n1.0\n4.220661 0.000000 -0.000000\n-0.000000 4.220661 0.000000\n-0.000000 -0.000000 5.236815\nBa Hg W\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.000000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"W"
],
"chemical_system": "Ba-Hg-W",
"density": 12.559653219410631,
"density_atomic": 0.04287773310272928,
"volume": 93.28851388706904,
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"formula_full": "Ba1 Hg1 W2",
"formula_reduced": "BaHgW2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.9165626425,
"spacegroup": 123
},
{
"id": "jvasp-66469",
"created_at": "2022-09-04T14:36:05.036365Z",
"updated_at": "2022-09-04T14:36:05.036393Z",
"structure_string": "Ba4 Hg1 W1\n1.0\n0.000000 4.803284 4.803284\n4.803284 -0.000000 4.803284\n4.803284 4.803284 -0.000000\nBa Hg W\n4 1 1\ndirect\n0.123104 0.625631 0.625631 Ba\n0.625631 0.625631 0.625631 Ba\n0.625631 0.123104 0.625631 Ba\n0.625631 0.625631 0.123104 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
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"volume": 221.6382908289264,
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"formula_full": "Ba4 Hg1 W1",
"formula_reduced": "Ba4HgW",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.1794697466666664,
"spacegroup": 216
},
{
"id": "jvasp-65619",
"created_at": "2022-09-04T14:36:01.448044Z",
"updated_at": "2022-09-04T14:36:01.448062Z",
"structure_string": "Ba1 Hg1 W2\n1.0\n-2.113514 2.113514 5.267549\n2.113514 -2.113514 5.267549\n2.113514 2.113514 -5.267549\nBa Hg W\n1 1 2\ndirect\n0.250000 0.749999 0.499999 Ba\n0.749999 0.250000 0.499999 Hg\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.000000 W\n",
"nsites": 4,
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"elements": [
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"density": 12.448785665925218,
"density_atomic": 0.04249923942260495,
"volume": 94.11933141260964,
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"formula_full": "Ba1 Hg1 W2",
"formula_reduced": "BaHgW2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.9194601424999993,
"spacegroup": 139
},
{
"id": "jvasp-94968",
"created_at": "2022-09-04T14:35:45.194495Z",
"updated_at": "2022-09-04T14:35:45.194522Z",
"structure_string": "Ba1 Ho2 O4\n1.0\n3.183858 0.000000 0.000000\n0.000000 7.460319 1.869229\n0.000000 2.410042 6.176206\nBa Ho O\n1 2 4\ndirect\n0.250000 0.836657 0.735584 Ba\n0.750000 0.469229 0.469588 Ho\n0.750000 0.204086 0.001573 Ho\n0.250000 0.171576 0.736104 O\n0.250000 0.501742 0.735050 O\n0.250000 0.073615 0.263023 O\n0.250000 0.599692 0.208136 O\n",
"nsites": 7,
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"elements": [
"Ba",
"Ho",
"O"
],
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"density": 6.664157070472205,
"density_atomic": 0.05288690694286093,
"volume": 132.35790112594043,
"volume_molar": 11.386827303979652,
"formula_full": "Ba1 Ho2 O4",
"formula_reduced": "BaHo2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5710387290476184,
"spacegroup": 65
}
]
}