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{
"id": "jvasp-106716",
"created_at": "2022-09-04T14:36:57.827064Z",
"updated_at": "2022-09-04T14:36:57.827088Z",
"structure_string": "Th2 Mn2 Al2\n1.0\n4.764465 -0.090588 -2.449334\n-1.805555 4.338058 -2.574643\n0.168318 0.090588 5.354534\nTh Mn Al\n2 2 2\ndirect\n0.145257 0.895258 0.250000 Th\n0.854741 0.104742 0.750000 Th\n0.499999 -0.000000 0.000000 Mn\n0.499999 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 Al\n0.499999 0.500000 0.000000 Al\n",
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"elements": [
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"volume": 113.13406317946432,
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"formula_full": "Th2 Mn2 Al2",
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"spacegroup": 74
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{
"id": "jvasp-107029",
"created_at": "2022-09-04T14:36:56.934612Z",
"updated_at": "2022-09-04T14:36:56.934623Z",
"structure_string": "Th1 Mn2 Co3\n1.0\n5.087921 -0.000000 0.000000\n-2.543960 4.406269 0.000000\n-0.000000 -0.000000 3.865838\nTh Mn Co\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.666667 0.333333 -0.000000 Mn\n0.333333 0.666667 -0.000000 Mn\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 6,
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"elements": [
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"volume": 86.66725016044221,
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"formula_full": "Th1 Mn2 Co3",
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"spacegroup": 191
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{
"id": "jvasp-18032",
"created_at": "2022-09-04T14:38:12.283349Z",
"updated_at": "2022-09-04T14:38:12.283376Z",
"structure_string": "Th1 Mn2 Ge2\n1.0\n3.802550 -0.000000 -1.330949\n-0.465852 3.773906 -1.330949\n0.016127 0.018240 6.143534\nTh Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250001 0.750001 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.623863 0.623863 0.247725 Ge\n0.376139 0.376138 0.752274 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Th",
"density": 9.157108427176706,
"density_atomic": 0.056594887194455636,
"volume": 88.34720321679215,
"volume_molar": 10.640785870476943,
"formula_full": "Th1 Mn2 Ge2",
"formula_reduced": "Th(MnGe)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-86433",
"created_at": "2022-09-04T14:35:41.740508Z",
"updated_at": "2022-09-04T14:35:41.740536Z",
"structure_string": "Th2 Mn1 N3\n1.0\n3.429432 -0.000000 -0.909397\n-0.279921 3.695739 -1.055611\n-0.007989 -0.041576 6.890945\nTh Mn N\n2 1 3\ndirect\n0.643977 0.643977 0.287953 Th\n0.356023 0.356022 0.712046 Th\n0.000000 0.000000 0.000000 Mn\n0.837140 0.837140 0.674280 N\n0.162859 0.162859 0.325719 N\n0.000000 0.500000 0.000000 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Mn",
"N"
],
"chemical_system": "Mn-N-Th",
"density": 10.689854406431412,
"density_atomic": 0.06884692644754928,
"volume": 87.14985998062053,
"volume_molar": 8.74714540029313,
"formula_full": "Th2 Mn1 N3",
"formula_reduced": "Th2MnN3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 4.637953031896552,
"spacegroup": 71
},
{
"id": "jvasp-104681",
"created_at": "2022-09-04T14:36:43.207188Z",
"updated_at": "2022-09-04T14:36:43.207211Z",
"structure_string": "Th1 Mn3 Ni2\n1.0\n4.839590 0.000000 0.000000\n-2.419795 4.191207 0.000000\n-0.000000 -0.000000 4.195176\nTh Mn Ni\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.666667 0.333334 -0.000000 Ni\n0.333333 0.666667 -0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Mn",
"Ni"
],
"chemical_system": "Mn-Ni-Th",
"density": 10.034973659225223,
"density_atomic": 0.07051043328944422,
"volume": 85.09378995545374,
"volume_molar": 8.540779681893609,
"formula_full": "Th1 Mn3 Ni2",
"formula_reduced": "ThMn3Ni2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.343783687356322,
"spacegroup": 191
},
{
"id": "jvasp-21724",
"created_at": "2022-09-04T14:38:34.367365Z",
"updated_at": "2022-09-04T14:38:34.367380Z",
"structure_string": "Th2 Mn2 Se6\n1.0\n4.047230 0.000000 0.000000\n-2.023615 6.340571 -0.000000\n0.000000 -0.000000 9.354454\nTh Mn Se\n2 2 6\ndirect\n0.249616 0.499234 0.250000 Th\n0.750382 0.500766 0.750000 Th\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.080508 0.161018 0.750000 Se\n0.919490 0.838982 0.250000 Se\n0.357368 0.714739 0.942294 Se\n0.642630 0.285261 0.057706 Se\n0.642630 0.285261 0.442294 Se\n0.357368 0.714739 0.557706 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Se"
],
"chemical_system": "Mn-Se-Th",
"density": 7.247469615988211,
"density_atomic": 0.041657701208223034,
"volume": 240.05165215468122,
"volume_molar": 14.456248389460475,
"formula_full": "Th2 Mn2 Se6",
"formula_reduced": "ThMnSe3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.2630705882758617,
"spacegroup": 63
},
{
"id": "jvasp-15387",
"created_at": "2022-09-04T14:36:59.092107Z",
"updated_at": "2022-09-04T14:36:59.092128Z",
"structure_string": "Th1 Mn2 Si2\n1.0\n3.768033 -0.000000 -1.350943\n-0.484350 3.736774 -1.350943\n-0.000251 -0.000286 5.929646\nTh Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Mn\n0.374485 0.374484 0.748971 Si\n0.625514 0.625514 0.251030 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Th",
"density": 7.9177159139382685,
"density_atomic": 0.059888694350826756,
"volume": 83.48821182692849,
"volume_molar": 10.055555268449202,
"formula_full": "Th1 Mn2 Si2",
"formula_reduced": "Th(MnSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.750737456551724,
"spacegroup": 139
},
{
"id": "jvasp-3936",
"created_at": "2022-09-04T14:36:34.325591Z",
"updated_at": "2022-09-04T14:36:34.325613Z",
"structure_string": "Th2 N2 Cl2\n1.0\n4.108496 0.000000 0.000000\n0.000000 4.108496 0.000000\n0.000000 0.000000 6.953226\nTh N Cl\n2 2 2\ndirect\n0.500001 0.000000 0.833597 Th\n0.000000 0.500001 0.166404 Th\n0.500001 0.500001 0.000000 N\n0.000000 0.000000 0.000000 N\n0.000000 0.500001 0.620437 Cl\n0.500001 0.000000 0.379563 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"N",
"Cl"
],
"chemical_system": "Cl-N-Th",
"density": 7.9652966364946876,
"density_atomic": 0.05112097967319775,
"volume": 117.36864274425757,
"volume_molar": 11.780174790267862,
"formula_full": "Th2 N2 Cl2",
"formula_reduced": "ThNCl",
"formula_anonymous": "ABC",
"energy_above_hull": 1.7843776391666664,
"spacegroup": 129
},
{
"id": "jvasp-2742",
"created_at": "2022-09-04T14:36:31.962987Z",
"updated_at": "2022-09-04T14:36:31.963010Z",
"structure_string": "Th2 N2 F2\n1.0\n3.866690 0.003873 6.044005\n1.770827 3.437365 6.044005\n0.006344 0.003873 7.175043\nTh N F\n2 2 2\ndirect\n0.738921 0.738921 0.738922 Th\n0.261079 0.261079 0.261080 Th\n0.621786 0.621786 0.621787 N\n0.378214 0.378214 0.378214 N\n0.132371 0.132371 0.132371 F\n0.867629 0.867629 0.867630 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"N",
"F"
],
"chemical_system": "F-N-Th",
"density": 9.252402452401421,
"density_atomic": 0.06306814627820509,
"volume": 95.13518874540733,
"volume_molar": 9.548624964233513,
"formula_full": "Th2 N2 F2",
"formula_reduced": "ThNF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.4613330441666663,
"spacegroup": 166
},
{
"id": "jvasp-110912",
"created_at": "2022-09-04T14:38:48.165360Z",
"updated_at": "2022-09-04T14:38:48.165385Z",
"structure_string": "Th2 N2 O1\n1.0\n3.957169 0.000000 0.000000\n-1.978584 3.427009 0.000000\n-0.000000 -0.000000 5.955551\nTh N O\n2 2 1\ndirect\n0.333334 0.666667 0.251275 Th\n0.666667 0.333333 0.748725 Th\n0.333334 0.666667 0.653091 N\n0.666667 0.333333 0.346909 N\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
"Th",
"N",
"O"
],
"chemical_system": "N-O-Th",
"density": 10.446409122078837,
"density_atomic": 0.06190820515378199,
"volume": 80.76473849596896,
"volume_molar": 9.727532473346315,
"formula_full": "Th2 N2 O1",
"formula_reduced": "Th2N2O",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-111770",
"created_at": "2022-09-04T14:38:40.877544Z",
"updated_at": "2022-09-04T14:38:40.877568Z",
"structure_string": "Th1 Nb4 O12\n1.0\n5.605487 0.000000 0.000000\n0.000000 5.591278 0.000000\n0.000000 0.000000 7.867601\nTh Nb O\n1 4 12\ndirect\n0.764091 0.500000 0.000000 Th\n0.266799 0.500000 0.256774 Nb\n0.763634 0.000000 0.260768 Nb\n0.763634 0.000000 0.739232 Nb\n0.266799 0.500000 0.743226 Nb\n0.802822 0.000000 0.000000 O\n0.169208 0.500000 0.000000 O\n0.985012 0.737087 0.736343 O\n0.985012 0.262913 0.736343 O\n0.985012 0.737087 0.263657 O\n0.509413 0.735496 0.804816 O\n0.312465 0.500000 0.500000 O\n0.509413 0.264505 0.804816 O\n0.509413 0.735496 0.195184 O\n0.509413 0.264505 0.195184 O\n0.985012 0.262913 0.263657 O\n0.669152 0.000000 0.500000 O\n",
"nsites": 17,
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"elements": [
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"density": 5.358063847049757,
"density_atomic": 0.06894172706634692,
"volume": 246.58506137567224,
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"formula_full": "Th1 Nb4 O12",
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"spacegroup": 25
},
{
"id": "jvasp-50666",
"created_at": "2022-09-04T14:37:15.091327Z",
"updated_at": "2022-09-04T14:37:15.091344Z",
"structure_string": "Th1 Nb4 O12\n1.0\n3.965590 -3.965590 -0.000000\n3.965590 3.965590 0.000000\n3.965590 -0.000000 7.981421\nTh Nb O\n1 4 12\ndirect\n0.250000 0.250000 0.500000 Th\n0.622044 0.122044 0.755913 Nb\n0.877956 0.377956 0.244087 Nb\n0.122044 0.622044 0.755913 Nb\n0.377956 0.877956 0.244087 Nb\n0.902758 0.373214 0.724028 O\n0.250000 0.750000 0.500000 O\n0.373214 0.373214 0.724028 O\n0.750000 0.250000 0.500000 O\n0.597242 0.597242 0.275972 O\n0.126786 0.597242 0.275972 O\n0.373214 0.902758 0.724028 O\n0.500000 0.000000 0.000000 O\n0.126786 0.126786 0.275972 O\n0.000000 0.500000 0.000000 O\n0.597242 0.126786 0.275972 O\n0.902758 0.902758 0.724028 O\n",
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"volume": 251.03012162698073,
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"formula_full": "Th1 Nb4 O12",
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}
]
}