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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=116",
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"results": [
{
"id": "jvasp-38055",
"created_at": "2022-09-04T14:38:06.220401Z",
"updated_at": "2022-09-04T14:38:06.220423Z",
"structure_string": "Rb2 S1 Br1 Cl6\n1.0\n-0.000000 5.246253 5.246253\n5.246253 0.000000 5.246253\n5.246253 5.246253 -0.000000\nRb S Br Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n0.224325 0.775674 0.775674 Cl\n0.224325 0.775674 0.224325 Cl\n0.775674 0.224325 0.775674 Cl\n0.775674 0.775674 0.224325 Cl\n0.224325 0.224325 0.775674 Cl\n0.775674 0.224325 0.224325 Cl\n",
"nsites": 10,
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"elements": [
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"volume": 288.7870320300677,
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"formula_full": "Rb2 S1 Br1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-37274",
"created_at": "2022-09-04T14:38:06.583133Z",
"updated_at": "2022-09-04T14:38:06.583156Z",
"structure_string": "Si2 Hg6\n1.0\n3.798450 -6.579107 0.000000\n3.798450 6.579107 -0.000000\n-0.000000 0.000000 3.958881\nSi Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Si\n0.666667 0.333333 0.750000 Si\n0.644525 0.822263 0.750000 Hg\n0.177737 0.355475 0.750000 Hg\n0.177737 0.822263 0.750000 Hg\n0.355475 0.177737 0.250000 Hg\n0.822263 0.644525 0.250000 Hg\n0.822263 0.177737 0.250000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Hg-Si",
"density": 10.571684955095456,
"density_atomic": 0.040430971797156705,
"volume": 197.86811061916146,
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"formula_full": "Si2 Hg6",
"formula_reduced": "SiHg3",
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"spacegroup": 194
},
{
"id": "jvasp-33819",
"created_at": "2022-09-04T14:38:05.455802Z",
"updated_at": "2022-09-04T14:38:05.455829Z",
"structure_string": "Dy2 Br6\n1.0\n9.577890 -0.000246 0.000000\n-4.789160 8.294886 -0.000010\n-0.000000 -0.000004 3.741623\nDy Br\n2 6\ndirect\n0.333337 0.666671 0.750006 Dy\n0.666665 0.333330 0.249994 Dy\n0.206400 0.412800 0.249997 Br\n0.587208 0.793603 0.249997 Br\n0.206399 0.793601 0.249997 Br\n0.793600 0.587200 0.750003 Br\n0.412792 0.206398 0.750003 Br\n0.793602 0.206399 0.750003 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Dy",
"density": 4.493660559906807,
"density_atomic": 0.026912629587154107,
"volume": 297.2582063782629,
"volume_molar": 22.376634510937865,
"formula_full": "Dy2 Br6",
"formula_reduced": "DyBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-109400",
"created_at": "2022-09-04T14:38:06.002414Z",
"updated_at": "2022-09-04T14:38:06.002442Z",
"structure_string": "Hg2 I3 Br1\n1.0\n4.373231 0.233114 0.059225\n1.754292 4.012724 0.059225\n-0.105751 -0.073276 13.355876\nHg I Br\n2 3 1\ndirect\n0.655013 0.655011 0.659497 Hg\n0.346302 0.346301 0.174422 Hg\n0.389109 0.389107 0.522262 I\n0.609683 0.609682 0.036040 I\n0.911151 0.911148 0.802810 I\n0.088744 0.088743 0.300253 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"I",
"Br"
],
"chemical_system": "Br-Hg-I",
"density": 6.250492996165515,
"density_atomic": 0.026206633869074347,
"volume": 228.94966327897677,
"volume_molar": 22.979451653676687,
"formula_full": "Hg2 I3 Br1",
"formula_reduced": "Hg2I3Br",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 8
},
{
"id": "jvasp-37606",
"created_at": "2022-09-04T14:38:01.107623Z",
"updated_at": "2022-09-04T14:38:01.107661Z",
"structure_string": "Yb3 In3 Ge2 Au1\n1.0\n3.691238 -6.393412 -0.000000\n3.691238 6.393412 -0.000000\n0.000000 -0.000000 4.413830\nYb In Ge Au\n3 3 2 1\ndirect\n0.414434 0.414434 0.500000 Yb\n0.585566 0.000000 0.500000 Yb\n0.000000 0.585566 0.500000 Yb\n0.747156 0.747156 0.000000 In\n0.252844 0.000000 0.000000 In\n0.000000 0.252844 0.000000 In\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.000000 0.000000 0.500000 Au\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"In",
"Ge",
"Au"
],
"chemical_system": "Au-Ge-In-Yb",
"density": 9.611284824793124,
"density_atomic": 0.0432008380406244,
"volume": 208.32929193495616,
"volume_molar": 13.939870227371541,
"formula_full": "Yb3 In3 Ge2 Au1",
"formula_reduced": "Yb3In3Ge2Au",
"formula_anonymous": "AB2C3D3",
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"spacegroup": 189
},
{
"id": "jvasp-4471",
"created_at": "2022-09-04T14:38:05.070736Z",
"updated_at": "2022-09-04T14:38:05.070751Z",
"structure_string": "K1 P1 F6\n1.0\n4.700442 -0.003170 -0.624686\n-0.712787 4.646084 -0.624688\n-0.002724 -0.003169 4.741770\nK P F\n1 1 6\ndirect\n0.500000 0.499999 0.499999 K\n0.000000 0.000000 0.000000 P\n0.794196 0.076390 0.723591 F\n0.076391 0.723591 0.794195 F\n0.276408 0.205804 0.923609 F\n0.923609 0.276408 0.205803 F\n0.205804 0.923609 0.276407 F\n0.723591 0.794195 0.076389 F\n",
"nsites": 8,
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"elements": [
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"P",
"F"
],
"chemical_system": "F-K-P",
"density": 2.9523728523578256,
"density_atomic": 0.0772763891180047,
"volume": 103.52450588476154,
"volume_molar": 7.792989331843529,
"formula_full": "K1 P1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-38625",
"created_at": "2022-09-04T14:38:05.894406Z",
"updated_at": "2022-09-04T14:38:05.894423Z",
"structure_string": "Na3 Au1\n1.0\n-2.563743 2.563743 3.636728\n2.563743 -2.563743 3.636728\n2.563743 2.563743 -3.636728\nNa Au\n3 1\ndirect\n0.749999 0.250000 0.499998 Na\n0.250000 0.749999 0.499998 Na\n0.500001 0.500001 0.000000 Na\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
"Na",
"Au"
],
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"density": 4.618556296443409,
"density_atomic": 0.041835041537494094,
"volume": 95.61362563522385,
"volume_molar": 14.394967803731562,
"formula_full": "Na3 Au1",
"formula_reduced": "Na3Au",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-38865",
"created_at": "2022-09-04T14:38:00.593807Z",
"updated_at": "2022-09-04T14:38:00.593833Z",
"structure_string": "Mg1 Sc1 Cd2\n1.0\n0.000000 3.471096 3.471096\n3.471096 -0.000000 3.471096\n3.471096 3.471096 0.000000\nMg Sc Cd\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750001 0.750001 0.750001 Sc\n0.500002 0.500002 0.500002 Cd\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"Cd"
],
"chemical_system": "Cd-Mg-Sc",
"density": 5.838335076159049,
"density_atomic": 0.04782226264792347,
"volume": 83.6430519703502,
"volume_molar": 12.592755814036106,
"formula_full": "Mg1 Sc1 Cd2",
"formula_reduced": "MgScCd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-37000",
"created_at": "2022-09-04T14:38:00.889314Z",
"updated_at": "2022-09-04T14:38:00.889342Z",
"structure_string": "Ca2 Tl2 Cl6\n1.0\n0.000000 4.066374 0.002171\n10.343655 0.000000 0.000000\n0.000000 -2.029470 -6.685443\nCa Tl Cl\n2 2 6\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.743336 0.250000 0.486650 Tl\n0.256663 0.750000 0.513350 Tl\n0.633780 0.546613 0.267592 Cl\n0.366219 0.046613 0.732408 Cl\n0.633780 0.953388 0.267592 Cl\n0.366219 0.453387 0.732408 Cl\n0.061650 0.250000 0.123288 Cl\n0.938349 0.750000 0.876712 Cl\n",
"nsites": 10,
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"elements": [
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"Tl",
"Cl"
],
"chemical_system": "Ca-Cl-Tl",
"density": 4.144027835712461,
"density_atomic": 0.03556795166733914,
"volume": 281.15197899300637,
"volume_molar": 16.931367924484473,
"formula_full": "Ca2 Tl2 Cl6",
"formula_reduced": "CaTlCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-37918",
"created_at": "2022-09-04T14:38:05.353013Z",
"updated_at": "2022-09-04T14:38:05.353033Z",
"structure_string": "Ca6 Tl2\n1.0\n3.621002 -6.271759 0.000000\n3.621002 6.271759 0.000000\n-0.000000 -0.000000 5.574463\nCa Tl\n6 2\ndirect\n0.650628 0.825314 0.250000 Ca\n0.174685 0.825314 0.250000 Ca\n0.174685 0.349371 0.250000 Ca\n0.349371 0.174685 0.750000 Ca\n0.825314 0.174685 0.750000 Ca\n0.825314 0.650628 0.750000 Ca\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n",
"nsites": 8,
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"density": 4.257940565559536,
"density_atomic": 0.031596489087149494,
"volume": 253.1926878943539,
"volume_molar": 19.05952507378184,
"formula_full": "Ca6 Tl2",
"formula_reduced": "Ca3Tl",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-12903",
"created_at": "2022-09-04T14:38:06.191775Z",
"updated_at": "2022-09-04T14:38:06.191798Z",
"structure_string": "Tl2 Au2 Cl8\n1.0\n5.726685 0.000000 0.000000\n-2.863342 5.899199 -1.246209\n0.000000 0.105165 9.856695\nTl Au Cl\n2 2 8\ndirect\n0.235190 0.000001 0.750000 Tl\n0.764810 0.000000 0.250000 Tl\n0.000000 0.500000 -0.000000 Au\n0.500000 0.500001 0.500000 Au\n0.710079 0.534715 0.851131 Cl\n0.175365 0.465286 0.648868 Cl\n0.289921 0.465286 0.148868 Cl\n0.824635 0.534715 0.351132 Cl\n0.312788 0.111123 0.428929 Cl\n0.201666 0.888878 0.071071 Cl\n0.687212 0.888878 0.571071 Cl\n0.798334 0.111123 0.928929 Cl\n",
"nsites": 12,
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"elements": [
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"density": 5.405090194043836,
"density_atomic": 0.03595636863118204,
"volume": 333.7378177170365,
"volume_molar": 16.74846762689346,
"formula_full": "Tl2 Au2 Cl8",
"formula_reduced": "TlAuCl4",
"formula_anonymous": "ABC4",
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"spacegroup": 15
},
{
"id": "jvasp-33806",
"created_at": "2022-09-04T14:38:05.665449Z",
"updated_at": "2022-09-04T14:38:05.665481Z",
"structure_string": "Pm2 Br6\n1.0\n9.554416 0.000000 -0.000000\n-4.777209 8.274367 -0.000000\n0.000000 0.000000 3.878971\nPm Br\n2 6\ndirect\n0.666666 0.333334 0.249999 Pm\n0.333334 0.666668 0.750000 Pm\n0.796412 0.203591 0.750000 Br\n0.407178 0.203591 0.750000 Br\n0.796411 0.592823 0.750000 Br\n0.203589 0.796411 0.249999 Br\n0.592822 0.796411 0.249999 Br\n0.203590 0.407180 0.249999 Br\n",
"nsites": 8,
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"volume": 306.65881909408347,
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"formula_full": "Pm2 Br6",
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"formula_anonymous": "AB3",
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}
]
}