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{
"id": "jvasp-107375",
"created_at": "2022-09-04T14:36:59.492982Z",
"updated_at": "2022-09-04T14:36:59.493001Z",
"structure_string": "Zn1 Pb2 N2\n1.0\n3.185324 0.000486 -1.791286\n-2.096085 2.992815 -0.000000\n-0.030444 -0.021322 11.131981\nZn Pb N\n1 2 2\ndirect\n0.000001 0.000000 0.500000 Zn\n0.698157 0.349080 0.182569 Pb\n0.301842 0.650921 0.817431 Pb\n0.401201 0.200601 0.700437 N\n0.598798 0.799400 0.299562 N\n",
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"elements": [
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{
"id": "jvasp-57505",
"created_at": "2022-09-04T14:37:15.328709Z",
"updated_at": "2022-09-04T14:37:15.328723Z",
"structure_string": "Tl1 Ni2 S2\n1.0\n3.651428 0.000000 -1.039419\n-0.295881 3.639421 -1.039419\n-0.006482 -0.007031 6.910582\nTl Ni S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.250001 0.750000 0.500000 Ni\n0.750001 0.250000 0.500000 Ni\n0.345794 0.345793 0.691585 S\n0.654208 0.654207 0.308414 S\n",
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"elements": [
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"volume": 91.7819347164196,
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"formula_full": "Tl1 Ni2 S2",
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{
"id": "jvasp-2520",
"created_at": "2022-09-04T14:37:17.170662Z",
"updated_at": "2022-09-04T14:37:17.170684Z",
"structure_string": "Ca1 Cd2 As2\n1.0\n2.215524 -3.837400 0.000000\n2.215524 3.837400 0.000000\n0.000000 0.000000 7.187962\nCa Cd As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333332 0.666666 0.365920 Cd\n0.666666 0.333332 0.634080 Cd\n0.333332 0.666666 0.767629 As\n0.666666 0.333332 0.232371 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Cd",
"As"
],
"chemical_system": "As-Ca-Cd",
"density": 5.634807361830465,
"density_atomic": 0.04090917355625606,
"volume": 122.22197530156099,
"volume_molar": 14.720758784624874,
"formula_full": "Ca1 Cd2 As2",
"formula_reduced": "Ca(CdAs)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-17961",
"created_at": "2022-09-04T14:37:27.101037Z",
"updated_at": "2022-09-04T14:37:27.101066Z",
"structure_string": "Dy1 Ge2 Ru2\n1.0\n3.962640 0.000000 -1.564539\n-0.617715 3.914198 -1.564539\n-0.010803 -0.012641 5.773164\nDy Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.629478 0.629479 0.258956 Ge\n0.370522 0.370522 0.741044 Ge\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750001 0.500000 Ru\n",
"nsites": 5,
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"elements": [
"Dy",
"Ge",
"Ru"
],
"chemical_system": "Dy-Ge-Ru",
"density": 9.472633076181621,
"density_atomic": 0.05593576421037735,
"volume": 89.38824865598934,
"volume_molar": 10.766172313924974,
"formula_full": "Dy1 Ge2 Ru2",
"formula_reduced": "Dy(GeRu)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.43544188,
"spacegroup": 139
},
{
"id": "jvasp-8677",
"created_at": "2022-09-04T14:37:05.360188Z",
"updated_at": "2022-09-04T14:37:05.360200Z",
"structure_string": "Zn1 B2 Ir2\n1.0\n2.934399 0.000000 -0.670699\n-0.153298 2.930392 -0.670699\n-0.020627 -0.021734 6.664304\nZn B Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250001 0.500000 B\n0.249999 0.750000 0.499999 B\n0.372630 0.372632 0.745263 Ir\n0.627368 0.627369 0.254736 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"B",
"Ir"
],
"chemical_system": "B-Ir-Zn",
"density": 13.68194042654257,
"density_atomic": 0.08738142931823951,
"volume": 57.22039613005423,
"volume_molar": 6.891785596762917,
"formula_full": "Zn1 B2 Ir2",
"formula_reduced": "Zn(BIr)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.486579553333333,
"spacegroup": 139
},
{
"id": "jvasp-56862",
"created_at": "2022-09-04T14:37:28.407867Z",
"updated_at": "2022-09-04T14:37:28.407884Z",
"structure_string": "K1 Cu2 Se2\n1.0\n3.824337 0.009350 -1.075584\n-0.311887 3.811620 -1.075580\n0.006768 0.007370 7.362317\nK Cu Se\n1 2 2\ndirect\n0.500000 0.500000 0.000000 K\n0.749982 0.250022 0.500002 Cu\n0.250019 0.749978 0.499999 Cu\n0.140770 0.140770 0.281603 Se\n0.859231 0.859230 0.718397 Se\n",
"nsites": 5,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-K-Se",
"density": 5.0110670906781785,
"density_atomic": 0.04655413818736449,
"volume": 107.40183783183161,
"volume_molar": 12.935779706119662,
"formula_full": "K1 Cu2 Se2",
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"spacegroup": 139
},
{
"id": "jvasp-7922",
"created_at": "2022-09-04T14:37:06.141064Z",
"updated_at": "2022-09-04T14:37:06.141083Z",
"structure_string": "Ba1 Mn2 P2\n1.0\n3.659108 -0.000000 -1.081229\n-0.319492 3.645134 -1.081229\n0.070715 0.077184 6.971531\nBa Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Mn\n0.653010 0.653009 0.306020 P\n0.346989 0.346989 0.693980 P\n",
"nsites": 5,
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"elements": [
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"Mn",
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],
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"density": 5.484779813543436,
"density_atomic": 0.05342075122998077,
"volume": 93.59658718527908,
"volume_molar": 11.273036453707256,
"formula_full": "Ba1 Mn2 P2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-29867",
"created_at": "2022-09-04T14:37:11.484942Z",
"updated_at": "2022-09-04T14:37:11.484967Z",
"structure_string": "Ni1 H2 O2\n1.0\n0.454947 0.262663 4.437289\n-2.683084 0.272081 4.758619\n-1.105912 -2.459659 4.758619\nNi H O\n1 2 2\ndirect\n0.000001 0.887289 0.112710 Ni\n0.222990 0.553968 0.779368 H\n0.777012 0.220631 0.446032 H\n0.442089 0.553959 0.779376 O\n0.557913 0.220623 0.446040 O\n",
"nsites": 5,
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"elements": [
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"H",
"O"
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"density": 3.998139333321941,
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"volume": 38.50425805485104,
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"formula_full": "Ni1 H2 O2",
"formula_reduced": "Ni(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.17142388,
"spacegroup": 164
},
{
"id": "jvasp-10666",
"created_at": "2022-09-04T14:37:18.569778Z",
"updated_at": "2022-09-04T14:37:18.569800Z",
"structure_string": "Ca2 B4 C4\n1.0\n4.615687 0.005564 -2.574621\n-3.025241 4.331594 -0.135946\n0.003886 -0.005564 5.285189\nCa B C\n2 4 4\ndirect\n0.000001 0.750000 0.750000 Ca\n0.000000 0.250000 0.250000 Ca\n0.221870 0.360935 0.860936 B\n0.500001 0.860934 0.639065 B\n0.500001 0.139065 0.360935 B\n0.778131 0.639064 0.139065 B\n0.500001 0.659412 0.840588 C\n0.818825 0.159412 0.659413 C\n0.500000 0.340587 0.159412 C\n0.181177 0.840587 0.340587 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"B",
"C"
],
"chemical_system": "B-C-Ca",
"density": 2.691984774014536,
"density_atomic": 0.09455930046928002,
"volume": 105.75374342208414,
"volume_molar": 6.368639287847148,
"formula_full": "Ca2 B4 C4",
"formula_reduced": "Ca(BC)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.294463117333335,
"spacegroup": 140
},
{
"id": "jvasp-37276",
"created_at": "2022-09-04T14:37:26.948204Z",
"updated_at": "2022-09-04T14:37:26.948213Z",
"structure_string": "Sm2 B4 Os4\n1.0\n-3.342101 4.545078 0.000000\n-3.342101 -4.545078 0.000000\n3.342101 0.000000 4.970034\nSm B Os\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250001 0.750001 0.500001 Sm\n0.687774 0.312225 0.000000 B\n0.312225 0.687774 0.000000 B\n0.937778 0.062224 0.500001 B\n0.562224 0.437778 0.500001 B\n0.611721 0.111721 0.223442 Os\n0.638277 0.638277 0.276557 Os\n0.361721 0.361721 0.723443 Os\n0.888280 0.388279 0.776557 Os\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Os"
],
"chemical_system": "B-Os-Sm",
"density": 12.151097775560668,
"density_atomic": 0.06622923421665727,
"volume": 150.9907236325089,
"volume_molar": 9.09287391169227,
"formula_full": "Sm2 B4 Os4",
"formula_reduced": "Sm(BOs)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 70
},
{
"id": "jvasp-51035",
"created_at": "2022-09-04T14:37:27.134344Z",
"updated_at": "2022-09-04T14:37:27.134354Z",
"structure_string": "Ca1 H2 O2\n1.0\n-3.590021 -0.021817 0.012177\n1.774947 3.112996 -0.199019\n-0.014796 -0.315194 -4.812591\nCa H O\n1 2 2\ndirect\n0.085763 0.011073 0.974624 Ca\n0.417940 0.676701 0.531958 H\n0.752441 0.345811 0.417324 H\n0.418616 0.676591 0.734404 O\n0.752989 0.345479 0.214876 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 2.2861639285675746,
"density_atomic": 0.0929079700115201,
"volume": 53.81669623585605,
"volume_molar": 6.481834399409745,
"formula_full": "Ca1 H2 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-29860",
"created_at": "2022-09-04T14:37:13.781057Z",
"updated_at": "2022-09-04T14:37:13.781085Z",
"structure_string": "Mn1 H2 O2\n1.0\n2.919263 -0.165672 -0.102919\n-1.603108 2.776665 0.000000\n-0.111463 -0.064354 4.583715\nMn H O\n1 2 2\ndirect\n-0.000000 0.067498 -0.000000 Mn\n0.625607 0.380144 0.558149 H\n0.374393 0.754536 0.441849 H\n0.674923 0.404932 0.772223 O\n0.325076 0.730007 0.227776 O\n",
"nsites": 5,
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"formula_full": "Mn1 H2 O2",
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"spacegroup": 12
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}