# ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [5.13498110527, 0.0, 0.0]*Angstrom vector_b = [0.0, -3.45897297536, 0.0]*Angstrom vector_c = [0.0, 0.0, 9.2392788066]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Oxygen, Carbon, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Carbon, Oxygen, Oxygen, Lithium, Lithium] # Define coordinates left_electrode_coordinates = [[ 1.953948519928, 0. , 0.221181997402], [ 2.601709243681, 0. , 1.347130855356], [ 3.910323049787, 0. , 1.371393448854], [ 1.969296828916, 0. , 2.522605893448], [ 0.028583840044, 0. , 2.90092366278 ], [ 2.56749055263 , -1.72948648768 , 4.398457405883], [ 4.521439072558, -1.72948648768 , 4.840821400721], [ 0.03421869104 , -1.72948648768 , 5.966770258642], [ 1.342832497147, -1.72948648768 , 5.991032852173], [ 4.536787381546, -1.72948648768 , 7.142245296767], [ 2.596074392674, -1.72948648768 , 7.520563066099], [-0.00000000001 , 0. , 9.018096809202]]*Angstrom # Set up configuration left_electrode = BulkConfiguration( bravais_lattice=left_electrode_lattice, elements=left_electrode_elements, cartesian_coordinates=left_electrode_coordinates ) # Add tags left_electrode.addTags('Left Interface') # ------------------------------------------------------------- # Right Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [5.13498110527, 0.0, 0.0]*Angstrom vector_b = [0.0, -3.45897297536, 0.0]*Angstrom vector_c = [0.0, 0.0, 7.7064545086]*Angstrom right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements right_electrode_elements = [Oxygen, Oxygen, Lithium, Lithium, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Oxygen, Lithium, Lithium] # Define coordinates right_electrode_coordinates = [[ 1.711652750657, 0.000000000003, 0.571658826021], [ 4.279143303292, -1.729486487677, 0.571658826021], [ 3.423320798822, 0.000000000003, 1.35490491344 ], [ 0.855830246182, -1.729486487677, 1.35490491344 ], [ 1.711652750657, 0.000000000003, 2.138151000825], [ 4.279143303292, -1.729486487677, 2.138151000825], [ 0. , 0. , 3.281468652901], [ 2.567490552635, -1.72948648768 , 3.281468652901], [ 3.423328033122, 0.000000000003, 4.420513667495], [ 0.855837480487, -1.72948648768 , 4.420513667495], [ 1.711660217628, 0.000000000003, 5.208132167721], [ 4.279150770263, -1.729486487677, 5.208132167721], [ 3.423328033122, 0.000000000003, 5.995750668048], [ 0.855837480487, -1.72948648768 , 5.995750668048], [ 0. , 0. , 7.134795682575], [ 2.567490552635, -1.72948648768 , 7.134795682575]]*Angstrom # Set up configuration right_electrode = BulkConfiguration( bravais_lattice=right_electrode_lattice, elements=right_electrode_elements, cartesian_coordinates=right_electrode_coordinates ) # Add tags right_electrode.addTags('Right Interface') # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [5.13498110527, 0.0, 0.0]*Angstrom vector_b = [0.0, -3.45897297536, 0.0]*Angstrom vector_c = [0.0, 0.0, 34.241943459]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_elements = [Oxygen, Carbon, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Carbon, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Carbon, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Carbon, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Oxygen, Lithium, Lithium, Oxygen, Oxygen, Lithium, Lithium] # Define coordinates central_region_coordinates = [[ 1.953948519928, 0. , 0.221181997402], [ 2.601709243681, 0. , 1.347130855356], [ 3.910323049787, 0. , 1.371393448854], [ 1.969296828916, 0. , 2.522605893448], [ 0.028583840044, 0. , 2.90092366278 ], [ 2.56749055263 , -1.72948648768 , 4.398457405883], [ 4.521439072558, -1.72948648768 , 4.840821400721], [ 0.03421869104 , -1.72948648768 , 5.966770258642], [ 1.342832497147, -1.72948648768 , 5.991032852173], [ 4.536787381546, -1.72948648768 , 7.142245296767], [ 2.596074392674, -1.72948648768 , 7.520563066099], [ -0.00000000001 , 0. , 9.018096809202], [ 1.953948519918, 0. , 9.460460804006], [ 2.60170924367 , 0. , 10.586409661927], [ 3.910323049777, 0. , 10.610672255458], [ 1.969296828906, 0. , 11.761884700052], [ 0.028583840034, 0. , 12.140202469384], [ 2.56749055262 , -1.72948648768 , 13.637736212487], [ 4.521439072548, -1.72948648768 , 14.080100207325], [ 0.03421869103 , -1.72948648768 , 15.206049065212], [ 1.342832497137, -1.72948648768 , 15.230311658777], [ 4.536787381541, -1.72948648768 , 16.381524103371], [ 2.596074392664, -1.72948648768 , 16.759841872703], [ -0.000000000021, 0. , 18.257375615806], [ 1.711652750657, 0.000000000003, 19.400693267848], [ 4.279143303292, -1.729486487677, 19.400693267848], [ 3.423320798822, 0.000000000003, 20.183939355267], [ 0.855830246182, -1.729486487677, 20.183939355267], [ 1.711652750657, 0.000000000003, 20.967185442652], [ 4.279143303292, -1.729486487677, 20.967185442652], [ 0. , 0. , 22.110503094727], [ 2.567490552635, -1.72948648768 , 22.110503094727], [ 3.423328033122, 0.000000000003, 23.249548109322], [ 0.855837480487, -1.72948648768 , 23.249548109322], [ 1.711660217628, 0.000000000003, 24.037166609548], [ 4.279150770263, -1.729486487677, 24.037166609548], [ 3.423328033122, 0.000000000003, 24.824785109875], [ 0.855837480487, -1.72948648768 , 24.824785109875], [ 0. , 0. , 25.963830124402], [ 2.567490552635, -1.72948648768 , 25.963830124402], [ 1.711652750657, 0.000000000003, 27.107147776444], [ 4.279143303292, -1.729486487677, 27.107147776444], [ 3.423320798822, 0.000000000003, 27.890393863863], [ 0.855830246182, -1.729486487677, 27.890393863863], [ 1.711652750657, 0.000000000003, 28.673639951248], [ 4.279143303292, -1.729486487677, 28.673639951248], [ 0. , 0. , 29.816957603323], [ 2.567490552635, -1.72948648768 , 29.816957603323], [ 3.423328033122, 0.000000000003, 30.956002617918], [ 0.855837480487, -1.72948648768 , 30.956002617918], [ 1.711660217628, 0.000000000003, 31.743621118144], [ 4.279150770263, -1.729486487677, 31.743621118144], [ 3.423328033122, 0.000000000003, 32.531239618471], [ 0.855837480487, -1.72948648768 , 32.531239618471], [ 0. , 0. , 33.670284632998], [ 2.567490552635, -1.72948648768 , 33.670284632998]]*Angstrom # Set up configuration central_region = BulkConfiguration( bravais_lattice=central_region_lattice, elements=central_region_elements, cartesian_coordinates=central_region_coordinates ) # Add tags central_region.addTags('Left Interface', [ 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]) central_region.addTags('Right Interface', [24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55]) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode] )