# ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [8.65127469112, 0.0, 0.0]*Angstrom vector_b = [0.0, 8.65127469112, 0.0]*Angstrom vector_c = [0.0, 0.0, 4.07825]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold] # Define coordinates left_electrode_coordinates = [[ 1.441879115187, 1.441879115187, 1.0195625 ], [ 4.325637345561, 1.441879115187, 1.0195625 ], [ 7.209395575935, 1.441879115187, 1.0195625 ], [ 1.441879115187, 4.325637345561, 1.0195625 ], [ 4.325637345561, 4.325637345561, 1.0195625 ], [ 7.209395575935, 4.325637345561, 1.0195625 ], [ 1.441879115187, 7.209395575935, 1.0195625 ], [ 4.325637345561, 7.209395575935, 1.0195625 ], [ 7.209395575935, 7.209395575935, 1.0195625 ], [ 0. , 0. , 3.0586875 ], [ 2.883758230374, 0. , 3.0586875 ], [ 5.767516460748, 0. , 3.0586875 ], [ 0. , 2.883758230374, 3.0586875 ], [ 2.883758230374, 2.883758230374, 3.0586875 ], [ 5.767516460748, 2.883758230374, 3.0586875 ], [ 0. , 5.767516460748, 3.0586875 ], [ 2.883758230374, 5.767516460748, 3.0586875 ], [ 5.767516460748, 5.767516460748, 3.0586875 ]]*Angstrom # Set up configuration left_electrode = BulkConfiguration( bravais_lattice=left_electrode_lattice, elements=left_electrode_elements, cartesian_coordinates=left_electrode_coordinates ) # ------------------------------------------------------------- # Right Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [8.65127469112, 0.0, 0.0]*Angstrom vector_b = [0.0, 8.65127469112, 0.0]*Angstrom vector_c = [0.0, 0.0, 4.07825]*Angstrom right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements right_electrode_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold] # Define coordinates right_electrode_coordinates = [[ 1.441879115187, 1.441879115187, 1.0195625 ], [ 4.325637345561, 1.441879115187, 1.0195625 ], [ 7.209395575935, 1.441879115187, 1.0195625 ], [ 1.441879115187, 4.325637345561, 1.0195625 ], [ 4.325637345561, 4.325637345561, 1.0195625 ], [ 7.209395575935, 4.325637345561, 1.0195625 ], [ 1.441879115187, 7.209395575935, 1.0195625 ], [ 4.325637345561, 7.209395575935, 1.0195625 ], [ 7.209395575935, 7.209395575935, 1.0195625 ], [ 0. , 0. , 3.0586875 ], [ 2.883758230374, 0. , 3.0586875 ], [ 5.767516460748, 0. , 3.0586875 ], [ 0. , 2.883758230374, 3.0586875 ], [ 2.883758230374, 2.883758230374, 3.0586875 ], [ 5.767516460748, 2.883758230374, 3.0586875 ], [ 0. , 5.767516460748, 3.0586875 ], [ 2.883758230374, 5.767516460748, 3.0586875 ], [ 5.767516460748, 5.767516460748, 3.0586875 ]]*Angstrom # Set up configuration right_electrode = BulkConfiguration( bravais_lattice=right_electrode_lattice, elements=right_electrode_elements, cartesian_coordinates=right_electrode_coordinates ) # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [8.65127469112, 0.0, 0.0]*Angstrom vector_b = [0.0, 8.65127469112, 0.0]*Angstrom vector_c = [0.0, 0.0, 20.39125]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold] # Define coordinates central_region_coordinates = [[ 1.441879115187, 1.441879115187, 1.0195625 ], [ 4.325637345561, 1.441879115187, 1.0195625 ], [ 7.209395575935, 1.441879115187, 1.0195625 ], [ 1.441879115187, 4.325637345561, 1.0195625 ], [ 4.325637345561, 4.325637345561, 1.0195625 ], [ 7.209395575935, 4.325637345561, 1.0195625 ], [ 1.441879115187, 7.209395575935, 1.0195625 ], [ 4.325637345561, 7.209395575935, 1.0195625 ], [ 7.209395575935, 7.209395575935, 1.0195625 ], [ 0. , 0. , 3.0586875 ], [ 2.883758230374, 0. , 3.0586875 ], [ 5.767516460748, 0. , 3.0586875 ], [ 0. , 2.883758230374, 3.0586875 ], [ 2.883758230374, 2.883758230374, 3.0586875 ], [ 5.767516460748, 2.883758230374, 3.0586875 ], [ 0. , 5.767516460748, 3.0586875 ], [ 2.883758230374, 5.767516460748, 3.0586875 ], [ 5.767516460748, 5.767516460748, 3.0586875 ], [ 1.441879115187, 1.441879115187, 5.0978125 ], [ 4.325637345561, 1.441879115187, 5.0978125 ], [ 7.209395575935, 1.441879115187, 5.0978125 ], [ 1.441879115187, 4.325637345561, 5.0978125 ], [ 4.325637345561, 4.325637345561, 5.0978125 ], [ 7.209395575935, 4.325637345561, 5.0978125 ], [ 1.441879115187, 7.209395575935, 5.0978125 ], [ 4.325637345561, 7.209395575935, 5.0978125 ], [ 7.209395575935, 7.209395575935, 5.0978125 ], [ 0. , 0. , 7.1369375 ], [ 2.883758230374, 0. , 7.1369375 ], [ 5.767516460748, 0. , 7.1369375 ], [ 0. , 2.883758230374, 7.1369375 ], [ 2.883758230374, 2.883758230374, 7.1369375 ], [ 5.767516460748, 2.883758230374, 7.1369375 ], [ 0. , 5.767516460748, 7.1369375 ], [ 2.883758230374, 5.767516460748, 7.1369375 ], [ 5.767516460748, 5.767516460748, 7.1369375 ], [ 1.441879115187, 1.441879115187, 9.1760625 ], [ 4.325637345561, 1.441879115187, 9.1760625 ], [ 7.209395575935, 1.441879115187, 9.1760625 ], [ 1.441879115187, 4.325637345561, 9.1760625 ], [ 4.325637345561, 4.325637345561, 9.1760625 ], [ 7.209395575935, 4.325637345561, 9.1760625 ], [ 1.441879115187, 7.209395575935, 9.1760625 ], [ 4.325637345561, 7.209395575935, 9.1760625 ], [ 7.209395575935, 7.209395575935, 9.1760625 ], [ 0. , 0. , 11.2151875 ], [ 2.883758230374, 0. , 11.2151875 ], [ 5.767516460748, 0. , 11.2151875 ], [ 0. , 2.883758230374, 11.2151875 ], [ 2.883758230374, 2.883758230374, 11.2151875 ], [ 5.767516460748, 2.883758230374, 11.2151875 ], [ 0. , 5.767516460748, 11.2151875 ], [ 2.883758230374, 5.767516460748, 11.2151875 ], [ 5.767516460748, 5.767516460748, 11.2151875 ], [ 1.441879115187, 1.441879115187, 13.2543125 ], [ 4.325637345561, 1.441879115187, 13.2543125 ], [ 7.209395575935, 1.441879115187, 13.2543125 ], [ 1.441879115187, 4.325637345561, 13.2543125 ], [ 4.325637345561, 4.325637345561, 13.2543125 ], [ 7.209395575935, 4.325637345561, 13.2543125 ], [ 1.441879115187, 7.209395575935, 13.2543125 ], [ 4.325637345561, 7.209395575935, 13.2543125 ], [ 7.209395575935, 7.209395575935, 13.2543125 ], [ 0. , 0. , 15.2934375 ], [ 2.883758230374, 0. , 15.2934375 ], [ 5.767516460748, 0. , 15.2934375 ], [ 0. , 2.883758230374, 15.2934375 ], [ 2.883758230374, 2.883758230374, 15.2934375 ], [ 5.767516460748, 2.883758230374, 15.2934375 ], [ 0. , 5.767516460748, 15.2934375 ], [ 2.883758230374, 5.767516460748, 15.2934375 ], [ 5.767516460748, 5.767516460748, 15.2934375 ], [ 1.441879115187, 1.441879115187, 17.3325625 ], [ 4.325637345561, 1.441879115187, 17.3325625 ], [ 7.209395575935, 1.441879115187, 17.3325625 ], [ 1.441879115187, 4.325637345561, 17.3325625 ], [ 4.325637345561, 4.325637345561, 17.3325625 ], [ 7.209395575935, 4.325637345561, 17.3325625 ], [ 1.441879115187, 7.209395575935, 17.3325625 ], [ 4.325637345561, 7.209395575935, 17.3325625 ], [ 7.209395575935, 7.209395575935, 17.3325625 ], [ 0. , 0. , 19.3716875 ], [ 2.883758230374, 0. , 19.3716875 ], [ 5.767516460748, 0. , 19.3716875 ], [ 0. , 2.883758230374, 19.3716875 ], [ 2.883758230374, 2.883758230374, 19.3716875 ], [ 5.767516460748, 2.883758230374, 19.3716875 ], [ 0. , 5.767516460748, 19.3716875 ], [ 2.883758230374, 5.767516460748, 19.3716875 ], [ 5.767516460748, 5.767516460748, 19.3716875 ]]*Angstrom # Set up configuration central_region = BulkConfiguration( bravais_lattice=central_region_lattice, elements=central_region_elements, cartesian_coordinates=central_region_coordinates ) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode] )