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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=825",
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{
"id": "jvasp-64408",
"created_at": "2022-09-04T14:36:13.748565Z",
"updated_at": "2022-09-04T14:36:13.748590Z",
"structure_string": "Ba4 Ti1 Hg1\n1.0\n0.000000 4.996039 4.996039\n4.996039 0.000000 4.996039\n4.996039 4.996039 0.000000\nBa Ti Hg\n4 1 1\ndirect\n0.125100 0.624967 0.624967 Ba\n0.624967 0.624967 0.624967 Ba\n0.624967 0.125100 0.624967 Ba\n0.624967 0.624967 0.125100 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Hg\n",
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"nelements": 3,
"elements": [
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"Hg"
],
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"density_atomic": 0.0240571288911036,
"volume": 249.40632056133757,
"volume_molar": 25.032666147567618,
"formula_full": "Ba4 Ti1 Hg1",
"formula_reduced": "Ba4TiHg",
"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-63889",
"created_at": "2022-09-04T14:36:06.584086Z",
"updated_at": "2022-09-04T14:36:06.584103Z",
"structure_string": "Ba2 Ti1 Hg1\n1.0\n0.000000 4.108049 4.108049\n4.108049 0.000000 4.108049\n4.108049 4.108049 0.000000\nBa Ti Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Hg-Ti",
"density": 6.264784102281236,
"density_atomic": 0.028848494264495015,
"volume": 138.6554169283961,
"volume_molar": 20.875060946982206,
"formula_full": "Ba2 Ti1 Hg1",
"formula_reduced": "Ba2TiHg",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-105719",
"created_at": "2022-09-04T14:35:59.976858Z",
"updated_at": "2022-09-04T14:35:59.976885Z",
"structure_string": "Ba2 Tl1 Hg1\n1.0\n5.153573 0.000000 2.975417\n1.717857 4.858836 2.975417\n0.000000 0.000000 5.950834\nBa Tl Hg\n2 1 1\ndirect\n0.750000 0.750001 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Tl",
"Hg"
],
"chemical_system": "Ba-Hg-Tl",
"density": 7.57358327019736,
"density_atomic": 0.02684364476028033,
"volume": 149.01106149037815,
"volume_molar": 22.43413967730182,
"formula_full": "Ba2 Tl1 Hg1",
"formula_reduced": "Ba2TlHg",
"formula_anonymous": "ABC2",
"energy_above_hull": null,
"spacegroup": 225
},
{
"id": "jvasp-69129",
"created_at": "2022-09-04T14:36:00.035498Z",
"updated_at": "2022-09-04T14:36:00.035520Z",
"structure_string": "Ba2 Tl1 Hg1\n1.0\n0.000000 4.207891 4.207891\n4.207891 -0.000000 4.207891\n4.207891 4.207891 -0.000000\nBa Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Tl",
"Hg"
],
"chemical_system": "Ba-Hg-Tl",
"density": 7.573497269967856,
"density_atomic": 0.02684333994292668,
"volume": 149.0127535733129,
"volume_molar": 22.434394426342084,
"formula_full": "Ba2 Tl1 Hg1",
"formula_reduced": "Ba2TlHg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-39900",
"created_at": "2022-09-04T14:37:45.783102Z",
"updated_at": "2022-09-04T14:37:45.783126Z",
"structure_string": "Ba1 Tl1 Hg2\n1.0\n0.000005 3.950274 3.950274\n3.950273 0.000003 3.950276\n3.950274 3.950277 0.000002\nBa Tl Hg\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Ba\n0.750001 0.749999 0.749999 Tl\n0.000000 0.000000 0.000000 Hg\n0.500000 0.499999 0.499999 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Tl",
"Hg"
],
"chemical_system": "Ba-Hg-Tl",
"density": 10.006045154477617,
"density_atomic": 0.032445066191874615,
"volume": 123.28530866125158,
"volume_molar": 18.561037059952604,
"formula_full": "Ba1 Tl1 Hg2",
"formula_reduced": "BaTlHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-64197",
"created_at": "2022-09-04T14:38:14.253414Z",
"updated_at": "2022-09-04T14:38:14.253438Z",
"structure_string": "Ba4 Tl1 Hg1\n1.0\n0.000000 5.055373 5.055373\n5.055373 0.000000 5.055373\n5.055373 5.055373 0.000000\nBa Tl Hg\n4 1 1\ndirect\n0.124320 0.625226 0.625226 Ba\n0.625226 0.625226 0.625226 Ba\n0.625226 0.124320 0.625226 Ba\n0.625226 0.625226 0.124320 Ba\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Tl",
"Hg"
],
"chemical_system": "Ba-Hg-Tl",
"density": 6.132476625025957,
"density_atomic": 0.023219969283320437,
"volume": 258.3982746398364,
"volume_molar": 25.93517970037055,
"formula_full": "Ba4 Tl1 Hg1",
"formula_reduced": "Ba4TlHg",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-66483",
"created_at": "2022-09-04T14:36:22.347109Z",
"updated_at": "2022-09-04T14:36:22.347151Z",
"structure_string": "Ba1 Tl1 Hg1\n1.0\n0.000000 3.938733 3.938733\n3.938733 -0.000000 3.938733\n3.938733 3.938733 -0.000000\nBa Tl Hg\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Tl",
"Hg"
],
"chemical_system": "Ba-Hg-Tl",
"density": 7.368673629055866,
"density_atomic": 0.024548311972541547,
"volume": 122.20799553776416,
"volume_molar": 24.531791704195587,
"formula_full": "Ba1 Tl1 Hg1",
"formula_reduced": "BaTlHg",
"formula_anonymous": "ABC",
"energy_above_hull": 0.2048299999999999,
"spacegroup": 216
},
{
"id": "jvasp-14244",
"created_at": "2022-09-04T14:38:36.709964Z",
"updated_at": "2022-09-04T14:38:36.709987Z",
"structure_string": "Ba4 Tl8 Hg8\n1.0\n10.960946 -0.000000 0.000000\n-0.000000 10.960946 0.000000\n0.000000 0.000000 5.179560\nBa Tl Hg\n4 8 8\ndirect\n0.851644 0.148356 0.000000 Ba\n0.648356 0.648356 0.500000 Ba\n0.351644 0.351644 0.500000 Ba\n0.148356 0.851644 0.000000 Ba\n0.141420 0.471334 0.000000 Tl\n0.971334 0.358580 0.500000 Tl\n0.858580 0.528667 0.000000 Tl\n0.028667 0.641420 0.500000 Tl\n0.641420 0.028667 0.500000 Tl\n0.471334 0.141420 0.000000 Tl\n0.528667 0.858580 0.000000 Tl\n0.358580 0.971334 0.500000 Tl\n0.904650 0.904650 0.500000 Hg\n0.812677 0.812677 0.000000 Hg\n0.312677 0.687323 0.500000 Hg\n0.687323 0.312677 0.500000 Hg\n0.187323 0.187323 0.000000 Hg\n0.404650 0.595351 0.000000 Hg\n0.095350 0.095350 0.500000 Hg\n0.595351 0.404650 0.000000 Hg\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Tl",
"Hg"
],
"chemical_system": "Ba-Hg-Tl",
"density": 10.111034170043137,
"density_atomic": 0.03213964319401061,
"volume": 622.2844441448904,
"volume_molar": 18.737422576994437,
"formula_full": "Ba4 Tl8 Hg8",
"formula_reduced": "Ba(TlHg)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 136
},
{
"id": "jvasp-69083",
"created_at": "2022-09-04T14:35:48.282806Z",
"updated_at": "2022-09-04T14:35:48.282832Z",
"structure_string": "Ba1 V1 Hg2\n1.0\n5.197795 -0.000000 -0.000000\n0.000000 5.197795 -0.000000\n0.000000 -0.000000 4.119464\nBa V Hg\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"V",
"Hg"
],
"chemical_system": "Ba-Hg-V",
"density": 8.79459730521228,
"density_atomic": 0.035940241033988664,
"volume": 111.29585904048896,
"volume_molar": 16.75598322867358,
"formula_full": "Ba1 V1 Hg2",
"formula_reduced": "BaVHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.2806223425000002,
"spacegroup": 123
},
{
"id": "jvasp-66633",
"created_at": "2022-09-04T14:36:18.931110Z",
"updated_at": "2022-09-04T14:36:18.931137Z",
"structure_string": "Ba1 V1 Hg1\n1.0\n0.000000 3.878756 3.878756\n3.878756 0.000000 3.878756\n3.878756 3.878756 0.000000\nBa V Hg\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500001 0.500001 0.500001 V\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"V",
"Hg"
],
"chemical_system": "Ba-Hg-V",
"density": 5.532651527776039,
"density_atomic": 0.025704779209772054,
"volume": 116.7098139811878,
"volume_molar": 23.428097595604303,
"formula_full": "Ba1 V1 Hg1",
"formula_reduced": "BaVHg",
"formula_anonymous": "ABC",
"energy_above_hull": 1.05193159,
"spacegroup": 216
},
{
"id": "jvasp-64643",
"created_at": "2022-09-04T14:36:16.189791Z",
"updated_at": "2022-09-04T14:36:16.189818Z",
"structure_string": "Ba4 V1 Hg1\n1.0\n-0.000000 4.942571 4.942571\n4.942571 -0.000000 4.942571\n4.942571 4.942571 -0.000000\nBa V Hg\n4 1 1\ndirect\n0.124553 0.625148 0.625148 Ba\n0.625148 0.625148 0.625148 Ba\n0.625148 0.124553 0.625148 Ba\n0.625148 0.625148 0.124553 Ba\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"V",
"Hg"
],
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"density": 5.506882849230678,
"density_atomic": 0.024846344625876347,
"volume": 241.48421388920409,
"volume_molar": 24.237532122645568,
"formula_full": "Ba4 V1 Hg1",
"formula_reduced": "Ba4VHg",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.48506378,
"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,
"nelements": 3,
"elements": [
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"Hg",
"W"
],
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"density": 12.448785665925218,
"density_atomic": 0.04249923942260495,
"volume": 94.11933141260964,
"volume_molar": 14.16999655009562,
"formula_full": "Ba1 Hg1 W2",
"formula_reduced": "BaHgW2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.9194601424999993,
"spacegroup": 139
}
]
}