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"results": [
{
"id": "jvasp-57559",
"created_at": "2022-09-04T14:37:18.783449Z",
"updated_at": "2022-09-04T14:37:18.783475Z",
"structure_string": "Pr6 Cu2 Sn2 S14\n1.0\n5.119045 -8.866447 -0.000000\n5.119045 8.866447 -0.000000\n-0.000000 -0.000000 6.075723\nPr Cu Sn S\n6 2 2 14\ndirect\n0.779058 0.642686 0.261773 Pr\n0.863629 0.220943 0.261773 Pr\n0.136371 0.779058 0.761773 Pr\n0.357314 0.136371 0.261773 Pr\n0.642687 0.863630 0.761773 Pr\n0.220943 0.357314 0.761773 Pr\n0.000000 0.000000 0.715461 Cu\n0.000000 0.000000 0.215462 Cu\n0.666668 0.333333 0.835190 Sn\n0.333333 0.666668 0.335190 Sn\n0.087604 0.515562 0.505419 S\n0.155397 0.254800 0.229870 S\n0.333333 0.666668 0.944362 S\n0.900597 0.155397 0.729869 S\n0.745201 0.900598 0.229870 S\n0.254800 0.099403 0.729869 S\n0.572042 0.087604 0.005420 S\n0.844604 0.745201 0.729869 S\n0.666668 0.333333 0.444362 S\n0.484439 0.572042 0.505419 S\n0.427959 0.912397 0.505419 S\n0.099403 0.844604 0.229870 S\n0.912397 0.484439 0.005420 S\n0.515562 0.427959 0.005420 S\n",
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{
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"created_at": "2022-09-04T14:35:58.238888Z",
"updated_at": "2022-09-04T14:35:58.238915Z",
"structure_string": "Pr2 Fe2 As2 O2\n1.0\n2.835790 2.835796 -0.000000\n-2.835790 2.835796 0.000000\n0.000000 0.000000 8.446239\nPr Fe As O\n2 2 2 2\ndirect\n0.750001 0.750001 0.854295 Pr\n0.250000 0.250000 0.145705 Pr\n0.750001 0.250001 0.500000 Fe\n0.250001 0.750001 0.500000 Fe\n0.750001 0.750001 0.357573 As\n0.250000 0.250000 0.642428 As\n0.750001 0.250001 0.000000 O\n0.250001 0.750001 0.000000 O\n",
"nsites": 8,
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"Fe",
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"density_atomic": 0.058890816094930985,
"volume": 135.84461093397206,
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"formula_full": "Pr2 Fe2 As2 O2",
"formula_reduced": "PrFeAsO",
"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
"id": "jvasp-29308",
"created_at": "2022-09-04T14:38:03.003446Z",
"updated_at": "2022-09-04T14:38:03.003465Z",
"structure_string": "Pr2 Fe2 P2 O2\n1.0\n3.927474 0.000000 0.000000\n-0.000000 3.927474 -0.000000\n-0.000000 -0.000000 8.327455\nPr Fe P O\n2 2 2 2\ndirect\n0.749999 0.749999 0.848132 Pr\n0.249999 0.249999 0.151868 Pr\n0.249999 0.749999 0.500000 Fe\n0.749999 0.249999 0.500000 Fe\n0.749999 0.749999 0.372212 P\n0.249999 0.249999 0.627788 P\n0.249999 0.749999 0.000000 O\n0.749999 0.249999 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Fe-O-P-Pr",
"density": 6.301467304125438,
"density_atomic": 0.062280351517458886,
"volume": 128.45142657483848,
"volume_molar": 9.669407145706025,
"formula_full": "Pr2 Fe2 P2 O2",
"formula_reduced": "PrFePO",
"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
"id": "jvasp-89922",
"created_at": "2022-09-04T14:36:16.317882Z",
"updated_at": "2022-09-04T14:36:16.317920Z",
"structure_string": "Pr2 Fe2 S2 O3\n1.0\n4.002050 -0.000000 -0.000000\n-0.000000 4.002050 -0.000000\n-2.001025 -2.001025 8.902076\nPr Fe S O\n2 2 2 3\ndirect\n0.319629 0.319629 0.639257 Pr\n0.680372 0.680372 0.360743 Pr\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.906308 0.906308 0.812615 S\n0.093694 0.093694 0.187386 S\n0.750001 0.250001 0.500000 O\n0.250001 0.750001 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.888824601790002,
"density_atomic": 0.0631227907321551,
"volume": 142.57924745737438,
"volume_molar": 9.540358862702005,
"formula_full": "Pr2 Fe2 S2 O3",
"formula_reduced": "Pr2Fe2S2O3",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
},
{
"id": "jvasp-94830",
"created_at": "2022-09-04T14:36:18.044148Z",
"updated_at": "2022-09-04T14:36:18.044175Z",
"structure_string": "Pr2 Fe2 Si2 C1\n1.0\n0.000000 -4.006512 -0.000000\n4.259324 -2.003256 -3.412120\n4.336133 -2.003256 3.621978\nPr Fe Si C\n2 2 2 1\ndirect\n0.441673 0.815069 0.301585 Pr\n0.558329 0.184930 0.698415 Pr\n0.807440 0.301024 0.084095 Fe\n0.192562 0.698975 0.915904 Fe\n0.817115 0.619064 0.746707 Si\n0.182887 0.380935 0.253292 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"C"
],
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"density": 6.331384708346315,
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"volume": 121.08714528604187,
"volume_molar": 10.417197616273064,
"formula_full": "Pr2 Fe2 Si2 C1",
"formula_reduced": "Pr2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
},
{
"id": "jvasp-107532",
"created_at": "2022-09-04T14:36:56.882175Z",
"updated_at": "2022-09-04T14:36:56.882206Z",
"structure_string": "Pr2 Fe1 Si2 Ru1\n1.0\n4.155336 0.000000 0.000000\n0.000000 4.155336 0.000000\n-0.000000 -0.000000 6.997246\nPr Fe Si Ru\n2 1 2 1\ndirect\n0.500000 0.000000 0.320915 Pr\n-0.000000 0.500000 0.679086 Pr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.830426 Si\n-0.000000 0.500000 0.169575 Si\n0.500000 0.500000 -0.000000 Ru\n",
"nsites": 6,
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"elements": [
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"Ru"
],
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"density": 6.801868890891886,
"density_atomic": 0.04966058311769019,
"volume": 120.82016809550245,
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"formula_full": "Pr2 Fe1 Si2 Ru1",
"formula_reduced": "Pr2FeSi2Ru",
"formula_anonymous": "ABC2D2",
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"spacegroup": 115
},
{
"id": "jvasp-45245",
"created_at": "2022-09-04T14:38:04.944854Z",
"updated_at": "2022-09-04T14:38:04.944869Z",
"structure_string": "Pr3 Ge3 B3 O15\n1.0\n3.506170 -6.072864 0.000000\n3.506170 6.072864 0.000000\n-0.000000 0.000000 6.853347\nPr Ge B O\n3 3 3 15\ndirect\n0.416132 0.413627 0.669498 Pr\n0.997494 0.583868 0.336164 Pr\n0.586373 0.002506 0.002831 Pr\n0.417567 0.425218 0.170182 Ge\n0.007650 0.582433 0.836848 Ge\n0.574782 0.992350 0.503515 Ge\n0.899820 0.883160 0.639174 B\n0.983340 0.100181 0.305841 B\n0.116840 0.016660 0.972507 B\n0.614228 0.476274 0.348030 O\n0.141737 0.815633 0.998947 O\n0.673896 0.858263 0.665612 O\n0.184367 0.326104 0.332279 O\n0.843076 0.648144 0.678892 O\n0.805067 0.156925 0.345558 O\n0.452838 0.612635 0.986519 O\n0.979334 0.935199 0.438063 O\n0.955864 0.020666 0.104728 O\n0.064801 0.044135 0.771396 O\n0.523726 0.137955 0.681363 O\n0.387365 0.840202 0.319851 O\n0.159798 0.547162 0.653184 O\n0.351856 0.194933 0.012225 O\n0.862045 0.385772 0.014696 O\n",
"nsites": 24,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Ge-O-Pr",
"density": 5.1950828550671115,
"density_atomic": 0.08223411058447823,
"volume": 291.8496938730195,
"volume_molar": 7.32316640527597,
"formula_full": "Pr3 Ge3 B3 O15",
"formula_reduced": "PrGeBO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 144
},
{
"id": "jvasp-113066",
"created_at": "2022-09-04T14:38:44.936515Z",
"updated_at": "2022-09-04T14:38:44.936542Z",
"structure_string": "Pr6 Mg1 Ge2 S14\n1.0\n10.282873 0.000000 0.000000\n-5.141436 8.905229 0.000000\n-0.000000 -0.000000 5.808784\nPr Mg Ge S\n6 1 2 14\ndirect\n0.230275 0.357765 0.241938 Pr\n0.127490 0.769725 0.241938 Pr\n0.642234 0.872510 0.241938 Pr\n0.770955 0.642678 0.750492 Pr\n0.871722 0.229044 0.750492 Pr\n0.357322 0.128278 0.750492 Pr\n0.000000 0.000000 0.481252 Mg\n0.333333 0.666667 0.822349 Ge\n0.666666 0.333333 0.332369 Ge\n0.583731 0.103493 0.484019 S\n0.104063 0.519397 0.977062 S\n0.480603 0.584666 0.977062 S\n0.415334 0.895936 0.977062 S\n0.666666 0.333333 0.953558 S\n0.333333 0.666667 0.444498 S\n0.839872 0.752314 0.240593 S\n0.752333 0.910028 0.718781 S\n0.089972 0.842306 0.718781 S\n0.519761 0.416268 0.484019 S\n0.247686 0.087560 0.240593 S\n0.912440 0.160127 0.240593 S\n0.157694 0.247666 0.718781 S\n0.896506 0.480239 0.484019 S\n",
"nsites": 23,
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"elements": [
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],
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"density": 4.570122595946953,
"density_atomic": 0.04323973708047117,
"volume": 531.9181279293148,
"volume_molar": 13.927329735591396,
"formula_full": "Pr6 Mg1 Ge2 S14",
"formula_reduced": "Pr6Mg(GeS7)2",
"formula_anonymous": "AB2C6D14",
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"spacegroup": 143
},
{
"id": "jvasp-111672",
"created_at": "2022-09-04T14:38:37.909238Z",
"updated_at": "2022-09-04T14:38:37.909260Z",
"structure_string": "Pr4 Mg2 Ir2 O12\n1.0\n5.728567 0.000000 0.000000\n0.000000 4.519007 3.179031\n0.000000 -0.011216 9.640763\nPr Mg Ir O\n4 2 2 12\ndirect\n0.556799 0.235303 0.750618 Pr\n0.943202 0.235304 0.250618 Pr\n0.443202 0.764696 0.249381 Pr\n0.056798 0.764696 0.749381 Pr\n0.500000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 -0.000000 Ir\n0.206941 0.253088 0.047764 O\n0.293059 0.253088 0.547764 O\n0.476187 0.659072 0.750960 O\n0.023813 0.659072 0.250960 O\n0.523813 0.340928 0.249040 O\n0.704353 0.156131 0.047469 O\n0.295648 0.843868 0.952531 O\n0.204353 0.843869 0.452531 O\n0.706941 0.746912 0.452236 O\n0.795648 0.156131 0.547469 O\n0.976188 0.340928 0.749040 O\n0.793059 0.746912 0.952236 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Pr4 Mg2 Ir2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-45686",
"created_at": "2022-09-04T14:36:34.752847Z",
"updated_at": "2022-09-04T14:36:34.752883Z",
"structure_string": "Pr2 Mg2 Ni4 O12\n1.0\n0.000000 5.372503 -0.000236\n5.198097 0.000000 0.000000\n0.000000 0.000081 -7.433679\nPr Mg Ni O\n2 2 4 12\ndirect\n0.289959 0.990637 0.750000 Pr\n0.710040 0.490637 0.250001 Pr\n0.812555 0.529491 0.749999 Mg\n0.187444 0.029491 0.250002 Mg\n0.750487 0.002876 0.998495 Ni\n0.750490 0.002876 0.501506 Ni\n0.249509 0.502876 0.498494 Ni\n0.249512 0.502876 0.001506 Ni\n0.449687 0.193242 0.055352 O\n0.990175 0.265695 0.443041 O\n0.990178 0.265690 0.056960 O\n0.201019 0.427425 0.750001 O\n0.265142 0.628855 0.250000 O\n0.009822 0.765691 0.943041 O\n0.550311 0.693243 0.555351 O\n0.009825 0.765695 0.556959 O\n0.449688 0.193242 0.444650 O\n0.798980 0.927425 0.250000 O\n0.550312 0.693242 0.944649 O\n0.734857 0.128855 0.750001 O\n",
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"elements": [
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],
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"density_atomic": 0.09633966819130484,
"volume": 207.59880509745315,
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"formula_full": "Pr2 Mg2 Ni4 O12",
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{
"id": "jvasp-40417",
"created_at": "2022-09-04T14:37:50.006120Z",
"updated_at": "2022-09-04T14:37:50.006140Z",
"structure_string": "Pr6 Mn2 Al2 S14\n1.0\n0.000000 9.877131 0.000053\n6.175422 0.000000 0.000000\n0.000000 -4.938435 -8.553943\nPr Mn Al S\n6 2 2 14\ndirect\n0.840201 0.774339 0.215116 Pr\n0.159798 0.274339 0.784884 Pr\n0.374911 0.774334 0.159797 Pr\n0.784887 0.774334 0.625091 Pr\n0.215112 0.274334 0.374909 Pr\n0.625088 0.274335 0.840203 Pr\n0.000000 0.942270 0.000000 Mn\n-0.000000 0.442270 -0.000000 Mn\n0.666668 0.349044 0.333335 Al\n0.333332 0.849044 0.666665 Al\n0.909269 0.488334 0.474367 S\n0.525633 0.488340 0.434898 S\n0.434897 0.988333 0.909265 S\n0.565103 0.488333 0.090735 S\n0.783297 0.687954 0.906254 S\n0.122952 0.687953 0.216701 S\n0.333335 0.489812 0.666662 S\n0.216702 0.187954 0.093746 S\n0.093749 0.687952 0.877047 S\n0.906251 0.187952 0.122953 S\n0.090730 0.988334 0.525633 S\n0.666664 0.989812 0.333338 S\n0.877048 0.187953 0.783299 S\n0.474367 0.988340 0.565102 S\n",
"nsites": 24,
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"elements": [
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"Mn",
"Al",
"S"
],
"chemical_system": "Al-Mn-Pr-S",
"density": 4.64090054126266,
"density_atomic": 0.04599904133698836,
"volume": 521.7500039658723,
"volume_molar": 13.091883189221006,
"formula_full": "Pr6 Mn2 Al2 S14",
"formula_reduced": "Pr3MnAlS7",
"formula_anonymous": "ABC3D7",
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},
{
"id": "jvasp-99940",
"created_at": "2022-09-04T14:36:12.787593Z",
"updated_at": "2022-09-04T14:36:12.787621Z",
"structure_string": "Pr1 Mn1 Co1 Ge2\n1.0\n3.831998 -0.001506 -4.633066\n-0.497678 3.799543 -4.633066\n0.001322 0.001506 6.012446\nPr Mn Co Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.249999 0.750000 0.499999 Mn\n0.750000 0.250000 0.499999 Co\n0.628657 0.628656 -0.000002 Ge\n0.371343 0.371342 -0.000001 Ge\n",
"nsites": 5,
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],
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"volume": 87.5892434634882,
"volume_molar": 10.549495063980718,
"formula_full": "Pr1 Mn1 Co1 Ge2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 119
}
]
}