Oqmd Structure
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"oqmd-998832", "created_at": "2022-09-04T15:26:14.266531Z", "updated_at": "2022-09-04T15:26:14.266546Z", "structure_string": "Fe1 Cu1 As1 Pb1\n1.0\n0.000000 3.345218 3.345218\n3.345218 0.000000 3.345218\n3.345218 3.345218 0.000000\nAs Cu Fe Pb\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 As\n0.749999 0.749999 0.749999 Cu\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Pb\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Fe", "Pb" ], "chemical_system": "As-Cu-Fe-Pb", "density": 8.905227226549059, "density_atomic": 0.05342649956847751, "volume": 74.8692134485274, "volume_molar": 11.271823549437926, "formula_full": "Fe1 Cu1 As1 Pb1", "formula_reduced": "FeCuAsPb", "formula_anonymous": "ABCD", "formation_energy": 0.65445263875, "spacegroup": 216 }, { "id": "oqmd-998831", "created_at": "2022-09-04T15:26:13.778337Z", "updated_at": "2022-09-04T15:26:13.778369Z", "structure_string": "Fe1 Cu1 As1 Pb1\n1.0\n0.000000 3.338332 3.338332\n3.338332 0.000000 3.338332\n3.338332 3.338332 0.000000\nAs Cu Fe Pb\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 As\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Fe\n0.500001 0.500001 0.500001 Pb\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Fe", "Pb" ], "chemical_system": "As-Cu-Fe-Pb", "density": 8.960447590827014, "density_atomic": 0.053757791594297125, "volume": 74.40781850168746, "volume_molar": 11.202358916542355, "formula_full": "Fe1 Cu1 As1 Pb1", "formula_reduced": "FeCuAsPb", "formula_anonymous": "ABCD", "formation_energy": 0.59368806125, "spacegroup": 216 }, { "id": "oqmd-998830", "created_at": "2022-09-04T15:26:13.564879Z", "updated_at": "2022-09-04T15:26:13.564907Z", "structure_string": "Mn1 Nb1 Cu1 As1\n1.0\n0.000000 3.090667 3.090667\n3.090667 0.000000 3.090667\n3.090667 3.090667 0.000000\nAs Cu Mn Nb\n1 1 1 1\ndirect\n0.500001 0.500001 0.500001 As\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Mn\n0.250001 0.250001 0.250001 Nb\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Mn", "Nb" ], "chemical_system": "As-Cu-Mn-Nb", "density": 8.051968091490792, "density_atomic": 0.06774439216619456, "volume": 59.04547774503553, "volume_molar": 8.889504455551284, "formula_full": "Mn1 Nb1 Cu1 As1", "formula_reduced": "MnNbCuAs", "formula_anonymous": "ABCD", "formation_energy": 0.142032497801725, "spacegroup": 216 }, { "id": "oqmd-998829", "created_at": "2022-09-04T15:26:13.624156Z", "updated_at": "2022-09-04T15:26:13.624183Z", "structure_string": "Mn1 Nb1 Cu1 As1\n1.0\n0.000000 3.083292 3.083292\n3.083292 0.000000 3.083292\n3.083292 3.083292 0.000000\nAs Cu Mn Nb\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 As\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Mn", "Nb" ], "chemical_system": "As-Cu-Mn-Nb", "density": 8.10988549098909, "density_atomic": 0.06823167415493035, "volume": 58.62379971679127, "volume_molar": 8.826019344514128, "formula_full": "Mn1 Nb1 Cu1 As1", "formula_reduced": "MnNbCuAs", "formula_anonymous": "ABCD", "formation_energy": 0.0296846903017247, "spacegroup": 216 }, { "id": "oqmd-998828", "created_at": "2022-09-04T15:26:13.641216Z", "updated_at": "2022-09-04T15:26:13.641246Z", "structure_string": "Nb1 Cu1 Tc1 As1\n1.0\n0.000000 3.121611 3.121611\n3.121611 0.000000 3.121611\n3.121611 3.121611 0.000000\nAs Cu Nb Tc\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 As\n0.750001 0.750001 0.750001 Cu\n0.249999 0.249999 0.249999 Nb\n0.000000 0.000000 0.000000 Tc\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Nb", "Tc" ], "chemical_system": "As-Cu-Nb-Tc", "density": 8.990255660335636, "density_atomic": 0.06574968074119002, "volume": 60.83679730317125, "volume_molar": 9.159193918682142, "formula_full": "Nb1 Cu1 Tc1 As1", "formula_reduced": "NbCuTcAs", "formula_anonymous": "ABCD", "formation_energy": 0.19727746, "spacegroup": 216 }, { "id": "oqmd-998827", "created_at": "2022-09-04T15:26:13.736526Z", "updated_at": "2022-09-04T15:26:13.736556Z", "structure_string": "Nb1 Cu1 Tc1 As1\n1.0\n-0.000004 3.085884 3.085884\n3.085884 -0.000004 3.085884\n3.085884 3.085884 -0.000004\nAs Cu Nb Tc\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 As\n0.749999 0.749999 0.749999 Cu\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Tc\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Nb", "Tc" ], "chemical_system": "As-Cu-Nb-Tc", "density": 9.306122285360079, "density_atomic": 0.06805975183780877, "volume": 58.77188634969291, "volume_molar": 8.848314308214334, "formula_full": "Nb1 Cu1 Tc1 As1", "formula_reduced": "NbCuTcAs", "formula_anonymous": "ABCD", "formation_energy": 0.0015999024999997, "spacegroup": 216 }, { "id": "oqmd-998826", "created_at": "2022-09-04T15:26:13.373932Z", "updated_at": "2022-09-04T15:26:13.373955Z", "structure_string": "Nb1 Cu1 Re1 As1\n1.0\n0.000000 3.131370 3.131370\n3.131370 0.000000 3.131370\n3.131370 3.131370 0.000000\nAs Cu Nb Re\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 As\n0.749999 0.749999 0.749999 Cu\n0.249999 0.249999 0.249999 Nb\n0.000000 0.000000 0.000000 Re\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Nb", "Re" ], "chemical_system": "As-Cu-Nb-Re", "density": 11.291630325854157, "density_atomic": 0.06513686256081652, "volume": 61.4091597713247, "volume_molar": 9.24536510240617, "formula_full": "Nb1 Cu1 Re1 As1", "formula_reduced": "NbCuReAs", "formula_anonymous": "ABCD", "formation_energy": 0.361790632499999, "spacegroup": 216 }, { "id": "oqmd-998825", "created_at": "2022-09-04T15:26:14.352802Z", "updated_at": "2022-09-04T15:26:14.352827Z", "structure_string": "Nb1 Cu1 Re1 As1\n1.0\n0.000000 3.084357 3.084357\n3.084357 0.000000 3.084357\n3.084357 3.084357 0.000000\nAs Cu Nb Re\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 As\n0.749999 0.749999 0.749999 Cu\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Re\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Nb", "Re" ], "chemical_system": "As-Cu-Nb-Re", "density": 11.815875094477239, "density_atomic": 0.0681610192553411, "volume": 58.684568448359286, "volume_molar": 8.835168290896862, "formula_full": "Nb1 Cu1 Re1 As1", "formula_reduced": "NbCuReAs", "formula_anonymous": "ABCD", "formation_energy": 0.177578744999999, "spacegroup": 216 }, { "id": "oqmd-998824", "created_at": "2022-09-04T15:26:13.706496Z", "updated_at": "2022-09-04T15:26:13.706523Z", "structure_string": "La1 Cu1 As1 Ir1\n1.0\n0.000000 3.365760 3.365760\n3.365760 0.000000 3.365760\n3.365760 3.365760 0.000000\nAs Cu Ir La\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 As\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Ir\n0.500000 0.500000 0.500000 La\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Ir", "La" ], "chemical_system": "As-Cu-Ir-La", "density": 10.225594629435445, "density_atomic": 0.05245423544364216, "volume": 76.25694981862193, "volume_molar": 11.480752143399943, "formula_full": "La1 Cu1 As1 Ir1", "formula_reduced": "LaCuAsIr", "formula_anonymous": "ABCD", "formation_energy": -0.19594896125, "spacegroup": 216 }, { "id": "oqmd-998823", "created_at": "2022-09-04T15:26:13.731918Z", "updated_at": "2022-09-04T15:26:13.731947Z", "structure_string": "La1 Cu1 As1 Ir1\n1.0\n0.000000 3.401745 3.401745\n3.401745 0.000000 3.401745\n3.401745 3.401745 0.000000\nAs Cu Ir La\n1 1 1 1\ndirect\n0.499999 0.499999 0.499999 As\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Ir\n0.250000 0.250000 0.250000 La\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Ir", "La" ], "chemical_system": "As-Cu-Ir-La", "density": 9.90450421489652, "density_atomic": 0.050807137860247015, "volume": 78.72909532913714, "volume_molar": 11.85294234948806, "formula_full": "La1 Cu1 As1 Ir1", "formula_reduced": "LaCuAsIr", "formula_anonymous": "ABCD", "formation_energy": -0.0628547212499999, "spacegroup": 216 }, { "id": "oqmd-998822", "created_at": "2022-09-04T15:26:13.710650Z", "updated_at": "2022-09-04T15:26:13.710670Z", "structure_string": "La1 Cu1 As1 Ir1\n1.0\n0.000000 3.331984 3.331984\n3.331984 0.000000 3.331984\n3.331984 3.331984 0.000000\nAs Cu Ir La\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 As\n0.750001 0.750001 0.750001 Cu\n0.000000 0.000000 0.000000 Ir\n0.499999 0.499999 0.499999 La\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Ir", "La" ], "chemical_system": "As-Cu-Ir-La", "density": 10.53972512472918, "density_atomic": 0.05406563072746588, "volume": 73.98415492761393, "volume_molar": 11.138574874593466, "formula_full": "La1 Cu1 As1 Ir1", "formula_reduced": "LaCuAsIr", "formula_anonymous": "ABCD", "formation_energy": -0.30278075875, "spacegroup": 216 } ] }{ "count": 1013513, "next": "