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{
"id": "jvasp-66381",
"created_at": "2022-09-04T14:35:59.305852Z",
"updated_at": "2022-09-04T14:35:59.305872Z",
"structure_string": "Ba1 Zn1 Pb1\n1.0\n0.000000 3.904490 3.904490\n3.904490 0.000000 3.904490\n3.904490 3.904490 0.000000\nBa Zn Pb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pb\n",
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"volume": 119.0482293273777,
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"formula_full": "Ba1 Zn1 Pb1",
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{
"id": "jvasp-94278",
"created_at": "2022-09-04T14:35:59.294932Z",
"updated_at": "2022-09-04T14:35:59.294945Z",
"structure_string": "Pb2 Br2 F2\n1.0\n4.200765 -0.000000 -0.000000\n-0.000000 4.200765 0.000000\n-0.000000 0.000000 7.611201\nPb Br F\n2 2 2\ndirect\n0.749999 0.749999 0.806184 Pb\n0.250000 0.250000 0.193816 Pb\n0.749999 0.749999 0.351912 Br\n0.250000 0.250000 0.648088 Br\n0.250000 0.749999 0.000000 F\n0.749999 0.250000 0.000000 F\n",
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"volume": 134.31049967189108,
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"formula_full": "Pb2 Br2 F2",
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"spacegroup": 129
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{
"id": "jvasp-69399",
"created_at": "2022-09-04T14:35:59.293088Z",
"updated_at": "2022-09-04T14:35:59.293115Z",
"structure_string": "Hf1 Mn1 Be2\n1.0\n-1.808561 1.808561 3.834744\n1.808561 -1.808561 3.834744\n1.808561 1.808561 -3.834744\nHf Mn Be\n1 1 2\ndirect\n0.499999 0.499999 0.000000 Hf\n0.749999 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.500000 Be\n",
"nsites": 4,
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"elements": [
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"Mn",
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"chemical_system": "Be-Hf-Mn",
"density": 8.322277776221554,
"density_atomic": 0.07972550898018348,
"volume": 50.172147549340046,
"volume_molar": 7.55359336934037,
"formula_full": "Hf1 Mn1 Be2",
"formula_reduced": "HfMnBe2",
"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-97712",
"created_at": "2022-09-04T14:35:59.289940Z",
"updated_at": "2022-09-04T14:35:59.289967Z",
"structure_string": "Rb4 Cd2 P4 Se12\n1.0\n6.742601 -0.081175 0.000000\n-1.224224 7.614625 0.000000\n0.000000 0.000000 12.690306\nRb Cd P Se\n4 2 4 12\ndirect\n0.747660 0.018091 0.814554 Rb\n0.752341 0.481911 0.314554 Rb\n0.252341 0.981911 0.185447 Rb\n0.247660 0.518091 0.685447 Rb\n0.500000 0.500001 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.520007 0.871149 0.458200 P\n0.979994 0.628853 0.958200 P\n0.020007 0.371149 0.041800 P\n0.479993 0.128852 0.541800 P\n0.203428 0.450959 0.184218 Se\n0.688773 0.728130 0.569929 Se\n0.188772 0.228129 0.930072 Se\n0.311228 0.271872 0.430072 Se\n0.793177 0.263960 0.569523 Se\n0.706823 0.236041 0.069523 Se\n0.206824 0.736041 0.430477 Se\n0.293178 0.763960 0.930478 Se\n0.703428 0.950959 0.315782 Se\n0.796573 0.549043 0.815782 Se\n0.296573 0.049042 0.684218 Se\n0.811228 0.771872 0.069928 Se\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Cd",
"P",
"Se"
],
"chemical_system": "Cd-P-Rb-Se",
"density": 4.182972774180462,
"density_atomic": 0.0338310926263946,
"volume": 650.2893726475706,
"volume_molar": 17.80060971279893,
"formula_full": "Rb4 Cd2 P4 Se12",
"formula_reduced": "Rb2Cd(PSe3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 14
},
{
"id": "jvasp-71800",
"created_at": "2022-09-04T14:35:59.289879Z",
"updated_at": "2022-09-04T14:35:59.289905Z",
"structure_string": "Be1 Cr2 W1\n1.0\n-1.717675 1.717675 4.077158\n1.717675 -1.717675 4.077158\n1.717675 1.717675 -4.077158\nBe Cr W\n1 2 1\ndirect\n0.749999 0.250000 0.499999 Be\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.250000 0.749999 0.499999 W\n",
"nsites": 4,
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"elements": [
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"Cr",
"W"
],
"chemical_system": "Be-Cr-W",
"density": 10.244208495949952,
"density_atomic": 0.08313051457206688,
"volume": 48.11710862841286,
"volume_molar": 7.244200028112819,
"formula_full": "Be1 Cr2 W1",
"formula_reduced": "BeCr2W",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.868702725,
"spacegroup": 139
},
{
"id": "jvasp-4603",
"created_at": "2022-09-04T14:35:59.287184Z",
"updated_at": "2022-09-04T14:35:59.287200Z",
"structure_string": "Mn2 P2 S6\n1.0\n5.995433 0.000510 -0.900892\n-3.201087 5.069346 -0.900892\n0.001377 0.002498 6.767986\nMn P S\n2 2 6\ndirect\n0.332534 0.667466 0.000000 Mn\n0.667465 0.332535 0.000000 Mn\n0.057123 0.057123 0.171705 P\n0.942877 0.942878 0.828296 P\n0.410172 0.082898 0.251297 S\n0.917102 0.589829 0.748704 S\n0.245247 0.245248 0.751010 S\n0.754753 0.754754 0.248991 S\n0.589828 0.917103 0.748704 S\n0.082898 0.410172 0.251297 S\n",
"nsites": 10,
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"elements": [
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"P",
"S"
],
"chemical_system": "Mn-P-S",
"density": 2.9396324997715637,
"density_atomic": 0.04860576327169572,
"volume": 205.73691938756645,
"volume_molar": 12.389766880806981,
"formula_full": "Mn2 P2 S6",
"formula_reduced": "MnPS3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.668412548275862,
"spacegroup": 12
},
{
"id": "jvasp-86707",
"created_at": "2022-09-04T14:35:59.286736Z",
"updated_at": "2022-09-04T14:35:59.286757Z",
"structure_string": "U1 Mn2 Si2\n1.0\n3.746764 -0.000000 -1.329330\n-0.471639 3.716961 -1.329330\n-0.153001 -0.173642 5.513618\nU Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.750000 0.500000 Mn\n0.749999 0.250000 0.500000 Mn\n0.626199 0.626200 0.252399 Si\n0.373800 0.373801 0.747601 Si\n",
"nsites": 5,
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"elements": [
"U",
"Mn",
"Si"
],
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"density": 8.939765405119227,
"density_atomic": 0.0666168315485344,
"volume": 75.05610644897149,
"volume_molar": 9.039968758665001,
"formula_full": "U1 Mn2 Si2",
"formula_reduced": "U(MnSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.345719536551723,
"spacegroup": 139
},
{
"id": "jvasp-17255",
"created_at": "2022-09-04T14:35:59.285414Z",
"updated_at": "2022-09-04T14:35:59.285441Z",
"structure_string": "Cu2 Ge1 Se4\n1.0\n4.959975 -0.000000 -2.246175\n-1.017202 4.854549 -2.246175\n0.003177 0.003912 6.606380\nCu Ge Se\n2 1 4\ndirect\n0.750001 0.250000 0.500001 Cu\n0.250001 0.750000 0.500001 Cu\n0.500001 0.500000 0.000001 Ge\n0.351180 0.351180 0.237773 Se\n0.113409 0.648820 0.762229 Se\n0.648821 0.113408 0.762229 Se\n0.886594 0.886592 0.237774 Se\n",
"nsites": 7,
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"elements": [
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"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Se",
"density": 5.379087193511563,
"density_atomic": 0.04398131429865116,
"volume": 159.15849973166172,
"volume_molar": 13.692498407635558,
"formula_full": "Cu2 Ge1 Se4",
"formula_reduced": "Cu2GeSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 121
},
{
"id": "jvasp-18828",
"created_at": "2022-09-04T14:35:59.283336Z",
"updated_at": "2022-09-04T14:35:59.283354Z",
"structure_string": "Pr1 Si2 Ag2\n1.0\n4.019015 0.000000 -1.481461\n-0.546086 3.981742 -1.481461\n-0.018219 -0.020888 6.142846\nPr Si Ag\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.609847 0.609847 0.219693 Si\n0.390153 0.390152 0.780307 Si\n0.249999 0.749999 0.500000 Ag\n0.750001 0.250000 0.500000 Ag\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.991052243759178,
"density_atomic": 0.05099269114217232,
"volume": 98.05326779203591,
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"formula_full": "Pr1 Si2 Ag2",
"formula_reduced": "Pr(SiAg)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-64613",
"created_at": "2022-09-04T14:35:59.282971Z",
"updated_at": "2022-09-04T14:35:59.282991Z",
"structure_string": "Ba4 Sc1 Te1\n1.0\n0.000000 5.106217 5.106217\n5.106217 -0.000000 5.106217\n5.106217 5.106217 0.000000\nBa Sc Te\n4 1 1\ndirect\n0.123749 0.625417 0.625417 Ba\n0.625417 0.625417 0.625417 Ba\n0.625417 0.123749 0.625417 Ba\n0.625417 0.625417 0.123749 Ba\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Te\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.5017008444069795,
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"volume": 266.273408223911,
"volume_molar": 26.725599082822235,
"formula_full": "Ba4 Sc1 Te1",
"formula_reduced": "Ba4ScTe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-106058",
"created_at": "2022-09-04T14:35:59.279980Z",
"updated_at": "2022-09-04T14:35:59.279991Z",
"structure_string": "K1 Rb1 Cl2\n1.0\n5.429317 0.000000 -0.000000\n0.000000 5.429317 0.000000\n0.000000 0.000000 3.838991\nK Rb Cl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n",
"nsites": 4,
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],
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"volume": 113.1637922716835,
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"formula_full": "K1 Rb1 Cl2",
"formula_reduced": "KRbCl2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-52568",
"created_at": "2022-09-04T14:35:59.278998Z",
"updated_at": "2022-09-04T14:35:59.279015Z",
"structure_string": "Pd1 O2\n1.0\n-2.498009 2.498009 0.000000\n2.498009 -0.000000 2.498009\n2.498009 2.498009 0.000000\nPd O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pd\n0.250000 0.500000 0.250000 O\n0.750000 0.500000 0.750000 O\n",
"nsites": 3,
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],
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"volume": 31.175396945430034,
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"formula_full": "Pd1 O2",
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}
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}