# ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [20.2231832312, 0.0, 0.0]*Angstrom vector_b = [0.0, -2.88902617589, 0.0]*Angstrom vector_c = [0.0, 0.0, 8.1714]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver] # Define coordinates left_electrode_coordinates = [[ 0. , 0. , 1.021425 ], [ 2.88902617589 , -0. , 1.021425 ], [ 5.77805235178 , -0. , 1.021425 ], [ 8.66707852767 , -0. , 1.021425 ], [ 11.55610470356 , -0. , 1.021425 ], [ 14.44513087945 , 0. , 1.021425 ], [ 17.33415705534 , -0. , 1.021425 ], [ 1.444513087945, -1.444513087945, 3.064275 ], [ 4.333539263835, -1.444513087945, 3.064275 ], [ 7.222565439725, -1.444513087945, 3.064275 ], [ 10.111591615615, -1.444513087945, 3.064275 ], [ 13.000617791505, -1.444513087945, 3.064275 ], [ 15.889643967395, -1.444513087945, 3.064275 ], [ 18.778670143285, -1.444513087945, 3.064275 ], [ 0. , 0. , 5.107125 ], [ 2.88902617589 , -0. , 5.107125 ], [ 5.77805235178 , -0. , 5.107125 ], [ 8.66707852767 , -0. , 5.107125 ], [ 11.55610470356 , -0. , 5.107125 ], [ 14.44513087945 , 0. , 5.107125 ], [ 17.33415705534 , -0. , 5.107125 ], [ 1.444513087945, -1.444513087945, 7.149975 ], [ 4.333539263835, -1.444513087945, 7.149975 ], [ 7.222565439725, -1.444513087945, 7.149975 ], [ 10.111591615615, -1.444513087945, 7.149975 ], [ 13.000617791505, -1.444513087945, 7.149975 ], [ 15.889643967395, -1.444513087945, 7.149975 ], [ 18.778670143285, -1.444513087945, 7.149975 ]]*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 = [20.2231832312, 0.0, 0.0]*Angstrom vector_b = [0.0, -2.88902617589, 0.0]*Angstrom vector_c = [0.0, 0.0, 7.06373620597]*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, Gold, Gold, Gold, Gold, Gold, Gold] # Define coordinates right_electrode_coordinates = [[ 3.371303538537, -0.000000000001, 1.17728936766 ], [ 8.427099346345, -0.000000000001, 1.17728936766 ], [ 13.482895154152, -0.000000000001, 1.17728936766 ], [ 18.53869096196 , -0.000000000001, 1.17728936766 ], [ 0.843405634634, -1.444513087946, 1.17728936766 ], [ 5.899201442441, -1.444513087946, 1.17728936766 ], [ 10.954997250249, -1.444513087946, 1.17728936766 ], [ 16.010793058056, -1.444513087946, 1.17728936766 ], [ 1.68603826927 , 0.000000000001, 3.531868102989], [ 6.741834077078, 0.000000000001, 3.531868102989], [ 11.797629884885, 0.000000000001, 3.531868102989], [ 16.853425692693, 0.000000000001, 3.531868102989], [ 4.213936173174, -1.444513087944, 3.531868102989], [ 9.269731980981, -1.444513087944, 3.531868102989], [ 14.325527788789, -1.444513087944, 3.531868102989], [ 19.381323596596, -1.444513087944, 3.531868102989], [ 0.000773 , -0. , 5.88644683831 ], [ 5.056568807808, -0. , 5.88644683831 ], [ 10.112364615615, -0. , 5.88644683831 ], [ 15.168160423423, 0. , 5.88644683831 ], [ 2.528670903904, -1.444513087945, 5.88644683831 ], [ 7.584466711711, -1.444513087945, 5.88644683831 ], [ 12.640262519519, -1.444513087945, 5.88644683831 ], [ 17.696058327326, -1.444513087945, 5.88644683831 ]]*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 = [20.2231832312, 0.0, 0.0]*Angstrom vector_b = [0.0, -2.88902617589, 0.0]*Angstrom vector_c = [0.0, 0.0, 28.7291527796]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_elements = [Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, 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 = [[ 0. , 0. , 1.021425 ], [ 2.88902617589 , -0. , 1.021425 ], [ 5.77805235178 , -0. , 1.021425 ], [ 8.66707852767 , -0. , 1.021425 ], [ 11.55610470356 , -0. , 1.021425 ], [ 14.44513087945 , 0. , 1.021425 ], [ 17.33415705534 , -0. , 1.021425 ], [ 1.444513087945, -1.444513087945, 3.064275 ], [ 4.333539263835, -1.444513087945, 3.064275 ], [ 7.222565439725, -1.444513087945, 3.064275 ], [ 10.111591615615, -1.444513087945, 3.064275 ], [ 13.000617791505, -1.444513087945, 3.064275 ], [ 15.889643967395, -1.444513087945, 3.064275 ], [ 18.778670143285, -1.444513087945, 3.064275 ], [ 0. , 0. , 5.107125 ], [ 2.88902617589 , -0. , 5.107125 ], [ 5.77805235178 , -0. , 5.107125 ], [ 8.66707852767 , -0. , 5.107125 ], [ 11.55610470356 , -0. , 5.107125 ], [ 14.44513087945 , 0. , 5.107125 ], [ 17.33415705534 , -0. , 5.107125 ], [ 1.444513087945, -1.444513087945, 7.149975 ], [ 4.333539263835, -1.444513087945, 7.149975 ], [ 7.222565439725, -1.444513087945, 7.149975 ], [ 10.111591615615, -1.444513087945, 7.149975 ], [ 13.000617791505, -1.444513087945, 7.149975 ], [ 15.889643967395, -1.444513087945, 7.149975 ], [ 18.778670143285, -1.444513087945, 7.149975 ], [ 0. , 0. , 9.192825 ], [ 2.88902617589 , -0. , 9.192825 ], [ 5.77805235178 , -0. , 9.192825 ], [ 8.66707852767 , -0. , 9.192825 ], [ 11.55610470356 , -0. , 9.192825 ], [ 14.44513087945 , 0. , 9.192825 ], [ 17.33415705534 , -0. , 9.192825 ], [ 1.444513087945, -1.444513087945, 11.235675 ], [ 4.333539263835, -1.444513087945, 11.235675 ], [ 7.222565439725, -1.444513087945, 11.235675 ], [ 10.111591615615, -1.444513087945, 11.235675 ], [ 13.000617791505, -1.444513087945, 11.235675 ], [ 15.889643967395, -1.444513087945, 11.235675 ], [ 18.778670143285, -1.444513087945, 11.235675 ], [ 0. , 0. , 13.278525 ], [ 2.88902617589 , -0. , 13.278525 ], [ 5.77805235178 , -0. , 13.278525 ], [ 8.66707852767 , -0. , 13.278525 ], [ 11.55610470356 , -0. , 13.278525 ], [ 14.44513087945 , 0. , 13.278525 ], [ 17.33415705534 , -0. , 13.278525 ], [ 3.371303538537, -0.000000000001, 15.778969735321], [ 8.427099346345, -0.000000000001, 15.778969735321], [ 13.482895154152, -0.000000000001, 15.778969735321], [ 18.53869096196 , -0.000000000001, 15.778969735321], [ 0.843405634634, -1.444513087946, 15.778969735321], [ 5.899201442441, -1.444513087946, 15.778969735321], [ 10.954997250249, -1.444513087946, 15.778969735321], [ 16.010793058056, -1.444513087946, 15.778969735321], [ 1.68603826927 , 0.000000000001, 18.133548470649], [ 6.741834077078, 0.000000000001, 18.133548470649], [ 11.797629884885, 0.000000000001, 18.133548470649], [ 16.853425692693, 0.000000000001, 18.133548470649], [ 4.213936173174, -1.444513087944, 18.133548470649], [ 9.269731980981, -1.444513087944, 18.133548470649], [ 14.325527788789, -1.444513087944, 18.133548470649], [ 19.381323596596, -1.444513087944, 18.133548470649], [ 0.000773 , -0. , 20.48812720597 ], [ 5.056568807808, -0. , 20.48812720597 ], [ 10.112364615615, -0. , 20.48812720597 ], [ 15.168160423423, 0. , 20.48812720597 ], [ 2.528670903904, -1.444513087945, 20.48812720597 ], [ 7.584466711711, -1.444513087945, 20.48812720597 ], [ 12.640262519519, -1.444513087945, 20.48812720597 ], [ 17.696058327326, -1.444513087945, 20.48812720597 ], [ 3.371303538537, -0.000000000001, 22.842705941291], [ 8.427099346345, -0.000000000001, 22.842705941291], [ 13.482895154152, -0.000000000001, 22.842705941291], [ 18.53869096196 , -0.000000000001, 22.842705941291], [ 0.843405634634, -1.444513087946, 22.842705941291], [ 5.899201442441, -1.444513087946, 22.842705941291], [ 10.954997250249, -1.444513087946, 22.842705941291], [ 16.010793058056, -1.444513087946, 22.842705941291], [ 1.68603826927 , 0.000000000001, 25.197284676619], [ 6.741834077078, 0.000000000001, 25.197284676619], [ 11.797629884885, 0.000000000001, 25.197284676619], [ 16.853425692693, 0.000000000001, 25.197284676619], [ 4.213936173174, -1.444513087944, 25.197284676619], [ 9.269731980981, -1.444513087944, 25.197284676619], [ 14.325527788789, -1.444513087944, 25.197284676619], [ 19.381323596596, -1.444513087944, 25.197284676619], [ 0.000773 , -0. , 27.55186341194 ], [ 5.056568807808, -0. , 27.55186341194 ], [ 10.112364615615, -0. , 27.55186341194 ], [ 15.168160423423, 0. , 27.55186341194 ], [ 2.528670903904, -1.444513087945, 27.55186341194 ], [ 7.584466711711, -1.444513087945, 27.55186341194 ], [ 12.640262519519, -1.444513087945, 27.55186341194 ], [ 17.696058327326, -1.444513087945, 27.55186341194 ]]*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, 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]) central_region.addTags('Right Interface', [49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96]) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode] )