# ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [14.7001670461, 0.0, 0.0]*Angstrom vector_b = [0.0, 14.7001670461, 0.0]*Angstrom vector_c = [0.0, 0.0, 8.64984331358]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon] # Define coordinates left_electrode_coordinates = [[ 7.35008352305 , 4.894012521472, 0.720798629589], [ 5.223063642173, 6.122048022254, 0.720798629589], [ 9.477103403927, 6.122048022254, 0.720798629589], [ 5.223063642173, 8.578119023846, 0.720798629589], [ 9.477103403927, 8.578119023846, 0.720798629589], [ 7.35008352305 , 9.806154524628, 0.720798629589], [ 6.122048022254, 5.223063642173, 1.441662198806], [ 8.578119023846, 5.223063642173, 1.441662198806], [ 4.894012521472, 7.35008352305 , 1.441662198806], [ 9.806154524628, 7.35008352305 , 1.441662198806], [ 6.122048022254, 9.477103403927, 1.441662198806], [ 8.578119023846, 9.477103403927, 1.441662198806], [ 6.122048022254, 5.223063642173, 2.883259457984], [ 8.578119023846, 5.223063642173, 2.883259457984], [ 4.894012521472, 7.35008352305 , 2.883259457984], [ 9.806154524628, 7.35008352305 , 2.883259457984], [ 6.122048022254, 9.477103403927, 2.883259457984], [ 8.578119023846, 9.477103403927, 2.883259457984], [ 7.35008352305 , 4.894012521472, 3.604123027201], [ 5.223063642173, 6.122048022254, 3.604123027201], [ 9.477103403927, 6.122048022254, 3.604123027201], [ 5.223063642173, 8.578119023846, 3.604123027201], [ 9.477103403927, 8.578119023846, 3.604123027201], [ 7.35008352305 , 9.806154524628, 3.604123027201], [ 7.35008352305 , 4.894012521472, 5.045720286379], [ 5.223063642173, 6.122048022254, 5.045720286379], [ 9.477103403927, 6.122048022254, 5.045720286379], [ 5.223063642173, 8.578119023846, 5.045720286379], [ 9.477103403927, 8.578119023846, 5.045720286379], [ 7.35008352305 , 9.806154524628, 5.045720286379], [ 6.122048022254, 5.223063642173, 5.766583855596], [ 8.578119023846, 5.223063642173, 5.766583855596], [ 4.894012521472, 7.35008352305 , 5.766583855596], [ 9.806154524628, 7.35008352305 , 5.766583855596], [ 6.122048022254, 9.477103403927, 5.766583855596], [ 8.578119023846, 9.477103403927, 5.766583855596], [ 6.122048022254, 5.223063642173, 7.208181114774], [ 8.578119023846, 5.223063642173, 7.208181114774], [ 4.894012521472, 7.35008352305 , 7.208181114774], [ 9.806154524628, 7.35008352305 , 7.208181114774], [ 6.122048022254, 9.477103403927, 7.208181114774], [ 8.578119023846, 9.477103403927, 7.208181114774], [ 7.35008352305 , 4.894012521472, 7.929044683991], [ 5.223063642173, 6.122048022254, 7.929044683991], [ 9.477103403927, 6.122048022254, 7.929044683991], [ 5.223063642173, 8.578119023846, 7.929044683991], [ 9.477103403927, 8.578119023846, 7.929044683991], [ 7.35008352305 , 9.806154524628, 7.929044683991]]*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 = [14.7001670461, 0.0, 0.0]*Angstrom vector_b = [0.0, 14.7001670461, 0.0]*Angstrom vector_c = [0.0, 0.0, 8.64984331358]*Angstrom right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements right_electrode_elements = [Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon] # Define coordinates right_electrode_coordinates = [[ 7.35008352305 , 4.894012521472, 0.720798629589], [ 5.223063642173, 6.122048022254, 0.720798629589], [ 9.477103403927, 6.122048022254, 0.720798629589], [ 5.223063642173, 8.578119023846, 0.720798629589], [ 9.477103403927, 8.578119023846, 0.720798629589], [ 7.35008352305 , 9.806154524628, 0.720798629589], [ 6.122048022254, 5.223063642173, 1.441662198806], [ 8.578119023846, 5.223063642173, 1.441662198806], [ 4.894012521472, 7.35008352305 , 1.441662198806], [ 9.806154524628, 7.35008352305 , 1.441662198806], [ 6.122048022254, 9.477103403927, 1.441662198806], [ 8.578119023846, 9.477103403927, 1.441662198806], [ 6.122048022254, 5.223063642173, 2.883259457984], [ 8.578119023846, 5.223063642173, 2.883259457984], [ 4.894012521472, 7.35008352305 , 2.883259457984], [ 9.806154524628, 7.35008352305 , 2.883259457984], [ 6.122048022254, 9.477103403927, 2.883259457984], [ 8.578119023846, 9.477103403927, 2.883259457984], [ 7.35008352305 , 4.894012521472, 3.604123027201], [ 5.223063642173, 6.122048022254, 3.604123027201], [ 9.477103403927, 6.122048022254, 3.604123027201], [ 5.223063642173, 8.578119023846, 3.604123027201], [ 9.477103403927, 8.578119023846, 3.604123027201], [ 7.35008352305 , 9.806154524628, 3.604123027201], [ 7.35008352305 , 4.894012521472, 5.045720286379], [ 5.223063642173, 6.122048022254, 5.045720286379], [ 9.477103403927, 6.122048022254, 5.045720286379], [ 5.223063642173, 8.578119023846, 5.045720286379], [ 9.477103403927, 8.578119023846, 5.045720286379], [ 7.35008352305 , 9.806154524628, 5.045720286379], [ 6.122048022254, 5.223063642173, 5.766583855596], [ 8.578119023846, 5.223063642173, 5.766583855596], [ 4.894012521472, 7.35008352305 , 5.766583855596], [ 9.806154524628, 7.35008352305 , 5.766583855596], [ 6.122048022254, 9.477103403927, 5.766583855596], [ 8.578119023846, 9.477103403927, 5.766583855596], [ 6.122048022254, 5.223063642173, 7.208181114774], [ 8.578119023846, 5.223063642173, 7.208181114774], [ 4.894012521472, 7.35008352305 , 7.208181114774], [ 9.806154524628, 7.35008352305 , 7.208181114774], [ 6.122048022254, 9.477103403927, 7.208181114774], [ 8.578119023846, 9.477103403927, 7.208181114774], [ 7.35008352305 , 4.894012521472, 7.929044683991], [ 5.223063642173, 6.122048022254, 7.929044683991], [ 9.477103403927, 6.122048022254, 7.929044683991], [ 5.223063642173, 8.578119023846, 7.929044683991], [ 9.477103403927, 8.578119023846, 7.929044683991], [ 7.35008352305 , 9.806154524628, 7.929044683991]]*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 = [14.7001670461, 0.0, 0.0]*Angstrom vector_b = [0.0, 14.7001670461, 0.0]*Angstrom vector_c = [0.0, 0.0, 43.2492165679]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_elements = [Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon] # Define coordinates central_region_coordinates = [[ 7.35008352305 , 4.894012521472, 0.720798629589], [ 5.223063642173, 6.122048022254, 0.720798629589], [ 9.477103403927, 6.122048022254, 0.720798629589], [ 5.223063642173, 8.578119023846, 0.720798629589], [ 9.477103403927, 8.578119023846, 0.720798629589], [ 7.35008352305 , 9.806154524628, 0.720798629589], [ 6.122048022254, 5.223063642173, 1.441662198806], [ 8.578119023846, 5.223063642173, 1.441662198806], [ 4.894012521472, 7.35008352305 , 1.441662198806], [ 9.806154524628, 7.35008352305 , 1.441662198806], [ 6.122048022254, 9.477103403927, 1.441662198806], [ 8.578119023846, 9.477103403927, 1.441662198806], [ 6.122048022254, 5.223063642173, 2.883259457984], [ 8.578119023846, 5.223063642173, 2.883259457984], [ 4.894012521472, 7.35008352305 , 2.883259457984], [ 9.806154524628, 7.35008352305 , 2.883259457984], [ 6.122048022254, 9.477103403927, 2.883259457984], [ 8.578119023846, 9.477103403927, 2.883259457984], [ 7.35008352305 , 4.894012521472, 3.604123027201], [ 5.223063642173, 6.122048022254, 3.604123027201], [ 9.477103403927, 6.122048022254, 3.604123027201], [ 5.223063642173, 8.578119023846, 3.604123027201], [ 9.477103403927, 8.578119023846, 3.604123027201], [ 7.35008352305 , 9.806154524628, 3.604123027201], [ 7.35008352305 , 4.894012521472, 5.045720286379], [ 5.223063642173, 6.122048022254, 5.045720286379], [ 9.477103403927, 6.122048022254, 5.045720286379], [ 5.223063642173, 8.578119023846, 5.045720286379], [ 9.477103403927, 8.578119023846, 5.045720286379], [ 7.35008352305 , 9.806154524628, 5.045720286379], [ 6.122048022254, 5.223063642173, 5.766583855596], [ 8.578119023846, 5.223063642173, 5.766583855596], [ 4.894012521472, 7.35008352305 , 5.766583855596], [ 9.806154524628, 7.35008352305 , 5.766583855596], [ 6.122048022254, 9.477103403927, 5.766583855596], [ 8.578119023846, 9.477103403927, 5.766583855596], [ 6.122048022254, 5.223063642173, 7.208181114774], [ 8.578119023846, 5.223063642173, 7.208181114774], [ 4.894012521472, 7.35008352305 , 7.208181114774], [ 9.806154524628, 7.35008352305 , 7.208181114774], [ 6.122048022254, 9.477103403927, 7.208181114774], [ 8.578119023846, 9.477103403927, 7.208181114774], [ 7.35008352305 , 4.894012521472, 7.929044683991], [ 5.223063642173, 6.122048022254, 7.929044683991], [ 9.477103403927, 6.122048022254, 7.929044683991], [ 5.223063642173, 8.578119023846, 7.929044683991], [ 9.477103403927, 8.578119023846, 7.929044683991], [ 7.35008352305 , 9.806154524628, 7.929044683991], [ 7.35008352305 , 4.894012521472, 9.370641943169], [ 5.223063642173, 6.122048022254, 9.370641943169], [ 9.477103403927, 6.122048022254, 9.370641943169], [ 5.223063642173, 8.578119023846, 9.370641943169], [ 9.477103403927, 8.578119023846, 9.370641943169], [ 7.35008352305 , 9.806154524628, 9.370641943169], [ 6.122048022254, 5.223063642173, 10.091505512386], [ 8.578119023846, 5.223063642173, 10.091505512386], [ 4.894012521472, 7.35008352305 , 10.091505512386], [ 9.806154524628, 7.35008352305 , 10.091505512386], [ 6.122048022254, 9.477103403927, 10.091505512386], [ 8.578119023846, 9.477103403927, 10.091505512386], [ 6.122048022254, 5.223063642173, 11.533102771564], [ 8.578119023846, 5.223063642173, 11.533102771564], [ 4.894012521472, 7.35008352305 , 11.533102771564], [ 9.806154524628, 7.35008352305 , 11.533102771564], [ 6.122048022254, 9.477103403927, 11.533102771564], [ 8.578119023846, 9.477103403927, 11.533102771564], [ 7.35008352305 , 4.894012521472, 12.253966340781], [ 5.223063642173, 6.122048022254, 12.253966340781], [ 9.477103403927, 6.122048022254, 12.253966340781], [ 5.223063642173, 8.578119023846, 12.253966340781], [ 9.477103403927, 8.578119023846, 12.253966340781], [ 7.35008352305 , 9.806154524628, 12.253966340781], [ 7.35008352305 , 4.894012521472, 13.695563599959], [ 5.223063642173, 6.122048022254, 13.695563599959], [ 9.477103403927, 6.122048022254, 13.695563599959], [ 5.223063642173, 8.578119023846, 13.695563599959], [ 9.477103403927, 8.578119023846, 13.695563599959], [ 7.35008352305 , 9.806154524628, 13.695563599959], [ 6.122048022254, 5.223063642173, 14.416427169176], [ 8.578119023846, 5.223063642173, 14.416427169176], [ 4.894012521472, 7.35008352305 , 14.416427169176], [ 9.806154524628, 7.35008352305 , 14.416427169176], [ 6.122048022254, 9.477103403927, 14.416427169176], [ 8.578119023846, 9.477103403927, 14.416427169176], [ 6.122048022254, 5.223063642173, 15.858024428354], [ 8.578119023846, 5.223063642173, 15.858024428354], [ 4.894012521472, 7.35008352305 , 15.858024428354], [ 9.806154524628, 7.35008352305 , 15.858024428354], [ 6.122048022254, 9.477103403927, 15.858024428354], [ 8.578119023846, 9.477103403927, 15.858024428354], [ 7.35008352305 , 4.894012521472, 16.578887997571], [ 5.223063642173, 6.122048022254, 16.578887997571], [ 9.477103403927, 6.122048022254, 16.578887997571], [ 5.223063642173, 8.578119023846, 16.578887997571], [ 9.477103403927, 8.578119023846, 16.578887997571], [ 7.35008352305 , 9.806154524628, 16.578887997571], [ 7.35008352305 , 4.894012521472, 18.020485256749], [ 5.223063642173, 6.122048022254, 18.020485256749], [ 9.477103403927, 6.122048022254, 18.020485256749], [ 5.223063642173, 8.578119023846, 18.020485256749], [ 9.477103403927, 8.578119023846, 18.020485256749], [ 7.35008352305 , 9.806154524628, 18.020485256749], [ 6.122048022254, 5.223063642173, 18.741348825966], [ 8.578119023846, 5.223063642173, 18.741348825966], [ 4.894012521472, 7.35008352305 , 18.741348825966], [ 9.806154524628, 7.35008352305 , 18.741348825966], [ 6.122048022254, 9.477103403927, 18.741348825966], [ 8.578119023846, 9.477103403927, 18.741348825966], [ 6.122048022254, 5.223063642173, 20.182946085144], [ 8.578119023846, 5.223063642173, 20.182946085144], [ 4.894012521472, 7.35008352305 , 20.182946085144], [ 9.806154524628, 7.35008352305 , 20.182946085144], [ 6.122048022254, 9.477103403927, 20.182946085144], [ 8.578119023846, 9.477103403927, 20.182946085144], [ 7.35008352305 , 4.894012521472, 20.903809654361], [ 5.223063642173, 6.122048022254, 20.903809654361], [ 9.477103403927, 6.122048022254, 20.903809654361], [ 5.223063642173, 8.578119023846, 20.903809654361], [ 9.477103403927, 8.578119023846, 20.903809654361], [ 7.35008352305 , 9.806154524628, 20.903809654361], [ 7.35008352305 , 4.894012521472, 22.345406913539], [ 5.223063642173, 6.122048022254, 22.345406913539], [ 9.477103403927, 6.122048022254, 22.345406913539], [ 5.223063642173, 8.578119023846, 22.345406913539], [ 9.477103403927, 8.578119023846, 22.345406913539], [ 7.35008352305 , 9.806154524628, 22.345406913539], [ 6.122048022254, 5.223063642173, 23.066270482756], [ 8.578119023846, 5.223063642173, 23.066270482756], [ 4.894012521472, 7.35008352305 , 23.066270482756], [ 9.806154524628, 7.35008352305 , 23.066270482756], [ 6.122048022254, 9.477103403927, 23.066270482756], [ 8.578119023846, 9.477103403927, 23.066270482756], [ 6.122048022254, 5.223063642173, 24.507867741934], [ 8.578119023846, 5.223063642173, 24.507867741934], [ 4.894012521472, 7.35008352305 , 24.507867741934], [ 9.806154524628, 7.35008352305 , 24.507867741934], [ 6.122048022254, 9.477103403927, 24.507867741934], [ 8.578119023846, 9.477103403927, 24.507867741934], [ 7.35008352305 , 4.894012521472, 25.228731311151], [ 5.223063642173, 6.122048022254, 25.228731311151], [ 9.477103403927, 6.122048022254, 25.228731311151], [ 5.223063642173, 8.578119023846, 25.228731311151], [ 9.477103403927, 8.578119023846, 25.228731311151], [ 7.35008352305 , 9.806154524628, 25.228731311151], [ 7.35008352305 , 4.894012521472, 26.670328570329], [ 5.223063642173, 6.122048022254, 26.670328570329], [ 9.477103403927, 6.122048022254, 26.670328570329], [ 5.223063642173, 8.578119023846, 26.670328570329], [ 9.477103403927, 8.578119023846, 26.670328570329], [ 7.35008352305 , 9.806154524628, 26.670328570329], [ 6.122048022254, 5.223063642173, 27.391192139546], [ 8.578119023846, 5.223063642173, 27.391192139546], [ 4.894012521472, 7.35008352305 , 27.391192139546], [ 9.806154524628, 7.35008352305 , 27.391192139546], [ 6.122048022254, 9.477103403927, 27.391192139546], [ 8.578119023846, 9.477103403927, 27.391192139546], [ 6.122048022254, 5.223063642173, 28.832789398724], [ 8.578119023846, 5.223063642173, 28.832789398724], [ 4.894012521472, 7.35008352305 , 28.832789398724], [ 9.806154524628, 7.35008352305 , 28.832789398724], [ 6.122048022254, 9.477103403927, 28.832789398724], [ 8.578119023846, 9.477103403927, 28.832789398724], [ 7.35008352305 , 4.894012521472, 29.553652967941], [ 5.223063642173, 6.122048022254, 29.553652967941], [ 9.477103403927, 6.122048022254, 29.553652967941], [ 5.223063642173, 8.578119023846, 29.553652967941], [ 9.477103403927, 8.578119023846, 29.553652967941], [ 7.35008352305 , 9.806154524628, 29.553652967941], [ 7.35008352305 , 4.894012521472, 30.995250227119], [ 5.223063642173, 6.122048022254, 30.995250227119], [ 9.477103403927, 6.122048022254, 30.995250227119], [ 5.223063642173, 8.578119023846, 30.995250227119], [ 9.477103403927, 8.578119023846, 30.995250227119], [ 7.35008352305 , 9.806154524628, 30.995250227119], [ 6.122048022254, 5.223063642173, 31.716113796336], [ 8.578119023846, 5.223063642173, 31.716113796336], [ 4.894012521472, 7.35008352305 , 31.716113796336], [ 9.806154524628, 7.35008352305 , 31.716113796336], [ 6.122048022254, 9.477103403927, 31.716113796336], [ 8.578119023846, 9.477103403927, 31.716113796336], [ 6.122048022254, 5.223063642173, 33.157711055514], [ 8.578119023846, 5.223063642173, 33.157711055514], [ 4.894012521472, 7.35008352305 , 33.157711055514], [ 9.806154524628, 7.35008352305 , 33.157711055514], [ 6.122048022254, 9.477103403927, 33.157711055514], [ 8.578119023846, 9.477103403927, 33.157711055514], [ 7.35008352305 , 4.894012521472, 33.878574624731], [ 5.223063642173, 6.122048022254, 33.878574624731], [ 9.477103403927, 6.122048022254, 33.878574624731], [ 5.223063642173, 8.578119023846, 33.878574624731], [ 9.477103403927, 8.578119023846, 33.878574624731], [ 7.35008352305 , 9.806154524628, 33.878574624731], [ 7.35008352305 , 4.894012521472, 35.320171883909], [ 5.223063642173, 6.122048022254, 35.320171883909], [ 9.477103403927, 6.122048022254, 35.320171883909], [ 5.223063642173, 8.578119023846, 35.320171883909], [ 9.477103403927, 8.578119023846, 35.320171883909], [ 7.35008352305 , 9.806154524628, 35.320171883909], [ 6.122048022254, 5.223063642173, 36.041035453126], [ 8.578119023846, 5.223063642173, 36.041035453126], [ 4.894012521472, 7.35008352305 , 36.041035453126], [ 9.806154524628, 7.35008352305 , 36.041035453126], [ 6.122048022254, 9.477103403927, 36.041035453126], [ 8.578119023846, 9.477103403927, 36.041035453126], [ 6.122048022254, 5.223063642173, 37.482632712304], [ 8.578119023846, 5.223063642173, 37.482632712304], [ 4.894012521472, 7.35008352305 , 37.482632712304], [ 9.806154524628, 7.35008352305 , 37.482632712304], [ 6.122048022254, 9.477103403927, 37.482632712304], [ 8.578119023846, 9.477103403927, 37.482632712304], [ 7.35008352305 , 4.894012521472, 38.203496281521], [ 5.223063642173, 6.122048022254, 38.203496281521], [ 9.477103403927, 6.122048022254, 38.203496281521], [ 5.223063642173, 8.578119023846, 38.203496281521], [ 9.477103403927, 8.578119023846, 38.203496281521], [ 7.35008352305 , 9.806154524628, 38.203496281521], [ 7.35008352305 , 4.894012521472, 39.645093540699], [ 5.223063642173, 6.122048022254, 39.645093540699], [ 9.477103403927, 6.122048022254, 39.645093540699], [ 5.223063642173, 8.578119023846, 39.645093540699], [ 9.477103403927, 8.578119023846, 39.645093540699], [ 7.35008352305 , 9.806154524628, 39.645093540699], [ 6.122048022254, 5.223063642173, 40.365957109916], [ 8.578119023846, 5.223063642173, 40.365957109916], [ 4.894012521472, 7.35008352305 , 40.365957109916], [ 9.806154524628, 7.35008352305 , 40.365957109916], [ 6.122048022254, 9.477103403927, 40.365957109916], [ 8.578119023846, 9.477103403927, 40.365957109916], [ 6.122048022254, 5.223063642173, 41.807554369094], [ 8.578119023846, 5.223063642173, 41.807554369094], [ 4.894012521472, 7.35008352305 , 41.807554369094], [ 9.806154524628, 7.35008352305 , 41.807554369094], [ 6.122048022254, 9.477103403927, 41.807554369094], [ 8.578119023846, 9.477103403927, 41.807554369094], [ 7.35008352305 , 4.894012521472, 42.528417938311], [ 5.223063642173, 6.122048022254, 42.528417938311], [ 9.477103403927, 6.122048022254, 42.528417938311], [ 5.223063642173, 8.578119023846, 42.528417938311], [ 9.477103403927, 8.578119023846, 42.528417938311], [ 7.35008352305 , 9.806154524628, 42.528417938311]]*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] )