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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=1562",
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"results": [
{
"id": "jvasp-104705",
"created_at": "2022-09-04T14:36:55.307294Z",
"updated_at": "2022-09-04T14:36:55.307304Z",
"structure_string": "Pb2 Se1 S1\n1.0\n4.314001 -0.000000 0.000000\n0.000000 4.314001 0.000000\n0.000000 -0.000000 6.101364\nPb Se S\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.500000 0.500000 -0.000000 Se\n0.000000 0.000000 0.500000 S\n",
"nsites": 4,
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"elements": [
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"density": 7.683735600366935,
"density_atomic": 0.03522674967047521,
"volume": 113.55007309551871,
"volume_molar": 17.095363087237565,
"formula_full": "Pb2 Se1 S1",
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{
"id": "jvasp-103435",
"created_at": "2022-09-04T14:36:41.774182Z",
"updated_at": "2022-09-04T14:36:41.774211Z",
"structure_string": "Pb2 Se1 S1\n1.0\n4.121976 0.000709 6.212839\n1.874088 3.671305 6.212839\n0.001157 0.000709 7.455874\nPb Se S\n2 1 1\ndirect\n0.246856 0.246856 0.246855 Pb\n0.753146 0.753146 0.753142 Pb\n0.000000 0.000000 0.000000 Se\n0.500001 0.500001 0.499998 S\n",
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"volume": 112.78377937107551,
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"formula_full": "Pb2 Se1 S1",
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{
"id": "jvasp-117339",
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"updated_at": "2022-09-04T14:38:26.361610Z",
"structure_string": "Pb4 Se2 N4 O18\n1.0\n5.550806 -0.000000 0.000000\n0.000000 7.300724 0.000000\n-0.000000 -0.000000 10.121949\nPb Se N O\n4 2 4 18\ndirect\n0.500000 0.895402 0.160284 Pb\n-0.000000 0.395402 0.839716 Pb\n0.500000 0.097911 0.528710 Pb\n-0.000000 0.597911 0.471290 Pb\n0.500000 0.639964 0.682186 Se\n-0.000000 0.139965 0.317814 Se\n0.500000 0.496899 0.271076 N\n0.000000 -0.003101 0.728925 N\n0.500000 0.262251 -0.003919 N\n-0.000000 0.762251 0.003919 N\n0.698995 0.204757 0.043323 O\n0.801302 0.078732 0.754260 O\n0.198698 0.078732 0.754260 O\n-0.000000 0.839004 0.680210 O\n0.500000 0.339004 0.319790 O\n0.801006 0.704757 0.956677 O\n0.198995 0.704757 0.956677 O\n0.301005 0.204757 0.043323 O\n0.739393 0.489987 0.650084 O\n0.500000 0.374903 0.900737 O\n0.760608 0.989986 0.349917 O\n0.239393 0.989986 0.349917 O\n0.301302 0.578732 0.245740 O\n0.260608 0.489987 0.650084 O\n-0.000000 0.260760 0.464612 O\n0.500000 0.760760 0.535388 O\n-0.000000 0.874903 0.099263 O\n0.698699 0.578732 0.245740 O\n",
"nsites": 28,
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"elements": [
"Pb",
"Se",
"N",
"O"
],
"chemical_system": "N-O-Pb-Se",
"density": 5.387098036084161,
"density_atomic": 0.06826088381377138,
"volume": 410.1909971806006,
"volume_molar": 8.822242583951216,
"formula_full": "Pb4 Se2 N4 O18",
"formula_reduced": "Pb2SeN2O9",
"formula_anonymous": "AB2C2D9",
"energy_above_hull": 2.933826643333333,
"spacegroup": 31
},
{
"id": "jvasp-115384",
"created_at": "2022-09-04T14:38:45.691024Z",
"updated_at": "2022-09-04T14:38:45.691037Z",
"structure_string": "Pb2 S1\n1.0\n3.714744 0.000000 0.000000\n0.000000 3.418315 0.000000\n0.000000 0.000000 7.528191\nPb S\n2 1\ndirect\n-0.033328 0.000000 0.729954 Pb\n-0.033328 0.000000 0.270045 Pb\n0.466655 0.000000 0.000000 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 7.755412749491838,
"density_atomic": 0.031382653004476346,
"volume": 95.59421249605911,
"volume_molar": 19.18939344975396,
"formula_full": "Pb2 S1",
"formula_reduced": "Pb2S",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6936705466666666,
"spacegroup": 47
},
{
"id": "jvasp-115387",
"created_at": "2022-09-04T14:38:46.140668Z",
"updated_at": "2022-09-04T14:38:46.140685Z",
"structure_string": "Pb2 S1\n1.0\n7.034471 0.489679 0.297615\n-3.283839 -4.640342 1.047511\n1.189800 1.993122 -3.359097\nPb S\n2 1\ndirect\n0.429019 0.492148 0.238743 Pb\n0.003532 0.566863 0.026392 Pb\n0.892593 0.956185 0.971225 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 8.249741780918205,
"density_atomic": 0.03338297935258838,
"volume": 89.86615509401476,
"volume_molar": 18.039554517871597,
"formula_full": "Pb2 S1",
"formula_reduced": "Pb2S",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6321705466666667,
"spacegroup": 38
},
{
"id": "jvasp-88423",
"created_at": "2022-09-04T14:35:55.560782Z",
"updated_at": "2022-09-04T14:35:55.560810Z",
"structure_string": "Pb8 O4 F8\n1.0\n5.767839 -0.000000 0.000000\n-0.000000 8.229646 0.000000\n0.000000 0.000000 8.229646\nPb O F\n8 4 8\ndirect\n0.060532 0.250000 0.025250 Pb\n0.560532 0.025250 0.250000 Pb\n0.060532 0.250000 0.474750 Pb\n0.939468 0.750000 0.974750 Pb\n0.939468 0.750000 0.525251 Pb\n0.439468 0.525251 0.750000 Pb\n0.439468 0.974750 0.750000 Pb\n0.560532 0.474750 0.250000 Pb\n0.161934 0.750000 0.750000 O\n0.338066 0.250000 0.250000 O\n0.838066 0.250000 0.250000 O\n0.661934 0.750000 0.750000 O\n0.750000 0.039954 0.960046 F\n0.750000 0.039954 0.539955 F\n0.250000 0.539955 0.460046 F\n0.250000 0.539955 0.039954 F\n0.250000 0.960046 0.460046 F\n0.750000 0.460046 0.539955 F\n0.250000 0.960046 0.039954 F\n0.750000 0.460046 0.960046 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pb",
"O",
"F"
],
"chemical_system": "F-O-Pb",
"density": 7.964289164932275,
"density_atomic": 0.051198184107602636,
"volume": 390.6388546509038,
"volume_molar": 11.762410845164618,
"formula_full": "Pb8 O4 F8",
"formula_reduced": "Pb2OF2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.1555431409999997,
"spacegroup": 137
},
{
"id": "jvasp-29744",
"created_at": "2022-09-04T14:37:06.027829Z",
"updated_at": "2022-09-04T14:37:06.027854Z",
"structure_string": "Pb4 O6\n1.0\n4.810722 0.000000 -0.371021\n0.000000 4.826063 0.000000\n0.518091 0.000000 6.740282\nPb O\n4 6\ndirect\n0.249985 0.749999 -0.000034 Pb\n0.750015 0.250000 0.000035 Pb\n0.250007 0.250000 0.578913 Pb\n0.749993 0.749999 0.421087 Pb\n0.249896 0.749999 0.698287 O\n0.250104 0.250000 0.963630 O\n0.749895 0.749999 0.036370 O\n0.249933 0.749999 0.301643 O\n0.750103 0.250000 0.301713 O\n0.750066 0.250000 0.698357 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 9.755442402432994,
"density_atomic": 0.06352603377762536,
"volume": 157.4157775220987,
"volume_molar": 9.479799700829224,
"formula_full": "Pb4 O6",
"formula_reduced": "Pb2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.4479424279999995,
"spacegroup": 129
},
{
"id": "jvasp-50903",
"created_at": "2022-09-04T14:37:07.848567Z",
"updated_at": "2022-09-04T14:37:07.848596Z",
"structure_string": "Pb4 O6\n1.0\n0.000000 3.565374 -0.010180\n5.740561 0.000000 0.000000\n0.000000 -0.021772 -7.354806\nPb O\n4 6\ndirect\n0.750020 0.667249 0.101221 Pb\n0.749879 0.147819 0.383617 Pb\n0.250120 0.647819 0.616384 Pb\n0.249980 0.167249 0.898779 Pb\n0.250048 0.920256 0.140352 O\n0.250012 0.421574 0.149795 O\n0.750028 0.709101 0.409184 O\n0.249972 0.209101 0.590816 O\n0.749988 0.921574 0.850205 O\n0.749951 0.420256 0.859649 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pb",
"O"
],
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"density": 10.201426531514672,
"density_atomic": 0.06643021809644842,
"volume": 150.53390289162144,
"volume_molar": 9.065363523655153,
"formula_full": "Pb4 O6",
"formula_reduced": "Pb2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.4362444279999995,
"spacegroup": 31
},
{
"id": "jvasp-109497",
"created_at": "2022-09-04T14:38:07.081247Z",
"updated_at": "2022-09-04T14:38:07.081279Z",
"structure_string": "Pb4 O6\n1.0\n8.222548 0.000000 0.000000\n-0.000000 3.280779 0.859629\n-0.000000 0.220215 5.843794\nPb O\n4 6\ndirect\n0.500000 0.000000 -0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.750000 0.730480 0.538076 Pb\n0.250000 0.269522 0.461924 Pb\n0.750000 0.077639 0.844610 O\n0.250000 0.922363 0.155389 O\n0.538888 0.372057 0.256190 O\n0.038888 0.627945 0.743809 O\n0.461112 0.627945 0.743809 O\n0.961112 0.372057 0.256190 O\n",
"nsites": 10,
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"density": 9.838443610989929,
"density_atomic": 0.06406652567546657,
"volume": 156.08775245056512,
"volume_molar": 9.399824161693381,
"formula_full": "Pb4 O6",
"formula_reduced": "Pb2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.4233804279999998,
"spacegroup": 63
},
{
"id": "jvasp-97658",
"created_at": "2022-09-04T14:35:46.563608Z",
"updated_at": "2022-09-04T14:35:46.563634Z",
"structure_string": "Pb8 O12\n1.0\n5.763583 -0.798734 0.000462\n-0.969994 6.708040 -0.000085\n-0.000498 -0.000195 8.226025\nPb O\n8 12\ndirect\n-0.000001 0.000011 0.250000 Pb\n0.537649 0.140789 0.500007 Pb\n0.000007 0.500003 0.749992 Pb\n0.462356 0.859194 0.000011 Pb\n0.462345 0.359198 -0.000020 Pb\n-0.000017 -0.000007 0.750009 Pb\n-0.000002 0.500005 0.250002 Pb\n0.537641 0.640806 0.499987 Pb\n0.256463 0.811950 0.288940 O\n0.256461 0.311949 0.288954 O\n0.743540 0.688048 0.788952 O\n0.256457 0.311925 0.711055 O\n0.743547 0.688065 0.211059 O\n0.256454 0.811941 0.711050 O\n-0.155145 0.961677 0.500003 O\n0.743534 0.188055 0.788945 O\n0.155157 0.538332 -0.000003 O\n0.844859 0.461671 0.499999 O\n0.743542 0.188055 0.211053 O\n0.155150 0.038331 0.000001 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "O-Pb",
"density": 9.854585267621616,
"density_atomic": 0.06417163781514315,
"volume": 311.66416630370657,
"volume_molar": 9.384427396644849,
"formula_full": "Pb8 O12",
"formula_reduced": "Pb2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.4234724279999995,
"spacegroup": 63
},
{
"id": "jvasp-55519",
"created_at": "2022-09-04T14:37:00.386708Z",
"updated_at": "2022-09-04T14:37:00.386735Z",
"structure_string": "Pb8 O12\n1.0\n0.000000 7.645732 -0.014315\n5.739976 0.000000 0.000000\n0.000000 -3.069208 -7.256972\nPb O\n8 12\ndirect\n0.091354 0.754229 0.116987 Pb\n0.908646 0.254229 0.383013 Pb\n0.908646 0.245772 0.883013 Pb\n0.091354 0.745772 0.616987 Pb\n0.612584 0.741365 0.140539 Pb\n0.387416 0.241364 0.359461 Pb\n0.387416 0.258636 0.859461 Pb\n0.612583 0.758637 0.640539 Pb\n0.073009 0.937204 0.361608 O\n0.926990 0.437203 0.138393 O\n0.809024 0.593883 0.450537 O\n0.190975 0.093883 0.049464 O\n0.190975 0.406117 0.549464 O\n0.627559 0.128178 0.229757 O\n0.372441 0.871823 0.770244 O\n0.627558 0.371822 0.729757 O\n0.073009 0.562797 0.861608 O\n0.372441 0.628178 0.270244 O\n0.809024 0.906118 0.950536 O\n0.926990 0.062797 0.638392 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 9.636001712673739,
"density_atomic": 0.06274825323430762,
"volume": 318.73397216840766,
"volume_molar": 9.597304226960366,
"formula_full": "Pb8 O12",
"formula_reduced": "Pb2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.4237484279999997,
"spacegroup": 14
},
{
"id": "jvasp-29379",
"created_at": "2022-09-04T14:37:07.751647Z",
"updated_at": "2022-09-04T14:37:07.751663Z",
"structure_string": "Pb4 O2\n1.0\n5.454877 -0.000114 0.000114\n-0.000114 5.454877 0.000114\n0.000114 0.000114 5.454877\nPb O\n4 2\ndirect\n0.750001 0.750001 0.249999 Pb\n0.750001 0.250000 0.750000 Pb\n0.250000 0.750001 0.750000 Pb\n0.250000 0.250000 0.249999 Pb\n0.000024 0.000024 0.999976 O\n0.499975 0.499975 0.500025 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.806348417775892,
"density_atomic": 0.0369654812054409,
"volume": 162.31359106768147,
"volume_molar": 16.291254877844274,
"formula_full": "Pb4 O2",
"formula_reduced": "Pb2O",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7030717133333335,
"spacegroup": 224
}
]
}