# ------------------------------------------------------------- # Two-probe Configuration # ------------------------------------------------------------- # ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [10.0, 0.0, 0.0]*Angstrom vector_b = [0.0, 22.149015394, 0.0]*Angstrom vector_c = [0.0, 0.0, 8.52516]*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, 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 = [[ 5.612131581713, 7.602936986406, 0.71043 ], [ 3.237437357715, 8.021659649029, 0.71043 ], [ 7.700402635543, 8.808600841476, 0.71043 ], [ 1.687465782743, 9.868843841921, 0.71043 ], [ 8.525125284571, 11.07450769699 , 0.71043 ], [ 1.687465782743, 12.28017155206 , 0.71043 ], [ 7.700402635543, 13.340414552505, 0.71043 ], [ 3.237437357715, 14.127355744951, 0.71043 ], [ 5.612131581713, 14.546078407575, 0.71043 ], [ 4.387868418287, 7.602936986406, 1.42086 ], [ 6.762562642285, 8.021659649029, 1.42086 ], [ 2.299597364457, 8.808600841476, 1.42086 ], [ 8.312534217257, 9.868843841921, 1.42086 ], [ 1.474874715429, 11.07450769699 , 1.42086 ], [ 8.312534217257, 12.28017155206 , 1.42086 ], [ 2.299597364457, 13.340414552505, 1.42086 ], [ 6.762562642285, 14.127355744951, 1.42086 ], [ 4.387868418287, 14.546078407575, 1.42086 ], [ 4.387868418287, 7.602936986406, 2.84172 ], [ 6.762562642285, 8.021659649029, 2.84172 ], [ 2.299597364457, 8.808600841476, 2.84172 ], [ 8.312534217257, 9.868843841921, 2.84172 ], [ 1.474874715429, 11.07450769699 , 2.84172 ], [ 8.312534217257, 12.28017155206 , 2.84172 ], [ 2.299597364457, 13.340414552505, 2.84172 ], [ 6.762562642285, 14.127355744951, 2.84172 ], [ 4.387868418287, 14.546078407575, 2.84172 ], [ 5.612131581713, 7.602936986406, 3.55215 ], [ 3.237437357715, 8.021659649029, 3.55215 ], [ 7.700402635543, 8.808600841476, 3.55215 ], [ 1.687465782743, 9.868843841921, 3.55215 ], [ 8.525125284571, 11.07450769699 , 3.55215 ], [ 1.687465782743, 12.28017155206 , 3.55215 ], [ 7.700402635543, 13.340414552505, 3.55215 ], [ 3.237437357715, 14.127355744951, 3.55215 ], [ 5.612131581713, 14.546078407575, 3.55215 ], [ 5.612131581713, 7.602936986406, 4.97301 ], [ 3.237437357715, 8.021659649029, 4.97301 ], [ 7.700402635543, 8.808600841476, 4.97301 ], [ 1.687465782743, 9.868843841921, 4.97301 ], [ 8.525125284571, 11.07450769699 , 4.97301 ], [ 1.687465782743, 12.28017155206 , 4.97301 ], [ 7.700402635543, 13.340414552505, 4.97301 ], [ 3.237437357715, 14.127355744951, 4.97301 ], [ 5.612131581713, 14.546078407575, 4.97301 ], [ 4.387868418287, 7.602936986406, 5.68344 ], [ 6.762562642285, 8.021659649029, 5.68344 ], [ 2.299597364457, 8.808600841476, 5.68344 ], [ 8.312534217257, 9.868843841921, 5.68344 ], [ 1.474874715429, 11.07450769699 , 5.68344 ], [ 8.312534217257, 12.28017155206 , 5.68344 ], [ 2.299597364457, 13.340414552505, 5.68344 ], [ 6.762562642285, 14.127355744951, 5.68344 ], [ 4.387868418287, 14.546078407575, 5.68344 ], [ 4.387868418287, 7.602936986406, 7.1043 ], [ 6.762562642285, 8.021659649029, 7.1043 ], [ 2.299597364457, 8.808600841476, 7.1043 ], [ 8.312534217257, 9.868843841921, 7.1043 ], [ 1.474874715429, 11.07450769699 , 7.1043 ], [ 8.312534217257, 12.28017155206 , 7.1043 ], [ 2.299597364457, 13.340414552505, 7.1043 ], [ 6.762562642285, 14.127355744951, 7.1043 ], [ 4.387868418287, 14.546078407575, 7.1043 ], [ 5.612131581713, 7.602936986406, 7.81473 ], [ 3.237437357715, 8.021659649029, 7.81473 ], [ 7.700402635543, 8.808600841476, 7.81473 ], [ 1.687465782743, 9.868843841921, 7.81473 ], [ 8.525125284571, 11.07450769699 , 7.81473 ], [ 1.687465782743, 12.28017155206 , 7.81473 ], [ 7.700402635543, 13.340414552505, 7.81473 ], [ 3.237437357715, 14.127355744951, 7.81473 ], [ 5.612131581713, 14.546078407575, 7.81473 ]]*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 = [10.0, 0.0, 0.0]*Angstrom vector_b = [0.0, 22.149015394, 0.0]*Angstrom vector_c = [0.0, 0.0, 8.52516]*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, 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 = [[ 5.612131581713, 7.602936986406, 0.71043 ], [ 3.237437357715, 8.021659649029, 0.71043 ], [ 7.700402635543, 8.808600841476, 0.71043 ], [ 1.687465782743, 9.868843841921, 0.71043 ], [ 8.525125284571, 11.07450769699 , 0.71043 ], [ 1.687465782743, 12.28017155206 , 0.71043 ], [ 7.700402635543, 13.340414552505, 0.71043 ], [ 3.237437357715, 14.127355744951, 0.71043 ], [ 5.612131581713, 14.546078407575, 0.71043 ], [ 4.387868418287, 7.602936986406, 1.42086 ], [ 6.762562642285, 8.021659649029, 1.42086 ], [ 2.299597364457, 8.808600841476, 1.42086 ], [ 8.312534217257, 9.868843841921, 1.42086 ], [ 1.474874715429, 11.07450769699 , 1.42086 ], [ 8.312534217257, 12.28017155206 , 1.42086 ], [ 2.299597364457, 13.340414552505, 1.42086 ], [ 6.762562642285, 14.127355744951, 1.42086 ], [ 4.387868418287, 14.546078407575, 1.42086 ], [ 4.387868418287, 7.602936986406, 2.84172 ], [ 6.762562642285, 8.021659649029, 2.84172 ], [ 2.299597364457, 8.808600841476, 2.84172 ], [ 8.312534217257, 9.868843841921, 2.84172 ], [ 1.474874715429, 11.07450769699 , 2.84172 ], [ 8.312534217257, 12.28017155206 , 2.84172 ], [ 2.299597364457, 13.340414552505, 2.84172 ], [ 6.762562642285, 14.127355744951, 2.84172 ], [ 4.387868418287, 14.546078407575, 2.84172 ], [ 5.612131581713, 7.602936986406, 3.55215 ], [ 3.237437357715, 8.021659649029, 3.55215 ], [ 7.700402635543, 8.808600841476, 3.55215 ], [ 1.687465782743, 9.868843841921, 3.55215 ], [ 8.525125284571, 11.07450769699 , 3.55215 ], [ 1.687465782743, 12.28017155206 , 3.55215 ], [ 7.700402635543, 13.340414552505, 3.55215 ], [ 3.237437357715, 14.127355744951, 3.55215 ], [ 5.612131581713, 14.546078407575, 3.55215 ], [ 5.612131581713, 7.602936986406, 4.97301 ], [ 3.237437357715, 8.021659649029, 4.97301 ], [ 7.700402635543, 8.808600841476, 4.97301 ], [ 1.687465782743, 9.868843841921, 4.97301 ], [ 8.525125284571, 11.07450769699 , 4.97301 ], [ 1.687465782743, 12.28017155206 , 4.97301 ], [ 7.700402635543, 13.340414552505, 4.97301 ], [ 3.237437357715, 14.127355744951, 4.97301 ], [ 5.612131581713, 14.546078407575, 4.97301 ], [ 4.387868418287, 7.602936986406, 5.68344 ], [ 6.762562642285, 8.021659649029, 5.68344 ], [ 2.299597364457, 8.808600841476, 5.68344 ], [ 8.312534217257, 9.868843841921, 5.68344 ], [ 1.474874715429, 11.07450769699 , 5.68344 ], [ 8.312534217257, 12.28017155206 , 5.68344 ], [ 2.299597364457, 13.340414552505, 5.68344 ], [ 6.762562642285, 14.127355744951, 5.68344 ], [ 4.387868418287, 14.546078407575, 5.68344 ], [ 4.387868418287, 7.602936986406, 7.1043 ], [ 6.762562642285, 8.021659649029, 7.1043 ], [ 2.299597364457, 8.808600841476, 7.1043 ], [ 8.312534217257, 9.868843841921, 7.1043 ], [ 1.474874715429, 11.07450769699 , 7.1043 ], [ 8.312534217257, 12.28017155206 , 7.1043 ], [ 2.299597364457, 13.340414552505, 7.1043 ], [ 6.762562642285, 14.127355744951, 7.1043 ], [ 4.387868418287, 14.546078407575, 7.1043 ], [ 5.612131581713, 7.602936986406, 7.81473 ], [ 3.237437357715, 8.021659649029, 7.81473 ], [ 7.700402635543, 8.808600841476, 7.81473 ], [ 1.687465782743, 9.868843841921, 7.81473 ], [ 8.525125284571, 11.07450769699 , 7.81473 ], [ 1.687465782743, 12.28017155206 , 7.81473 ], [ 7.700402635543, 13.340414552505, 7.81473 ], [ 3.237437357715, 14.127355744951, 7.81473 ], [ 5.612131581713, 14.546078407575, 7.81473 ]]*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 = [10.0, 0.0, 0.0]*Angstrom vector_b = [0.0, 22.149015394, 0.0]*Angstrom vector_c = [0.0, 0.0, 42.6258]*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, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, 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 = [[ 5.612131581713, 7.602936986406, 0.71043 ], [ 3.237437357715, 8.021659649029, 0.71043 ], [ 7.700402635543, 8.808600841476, 0.71043 ], [ 1.687465782743, 9.868843841921, 0.71043 ], [ 8.525125284571, 11.07450769699 , 0.71043 ], [ 1.687465782743, 12.28017155206 , 0.71043 ], [ 7.700402635543, 13.340414552505, 0.71043 ], [ 3.237437357715, 14.127355744951, 0.71043 ], [ 5.612131581713, 14.546078407575, 0.71043 ], [ 4.387868418287, 7.602936986406, 1.42086 ], [ 6.762562642285, 8.021659649029, 1.42086 ], [ 2.299597364457, 8.808600841476, 1.42086 ], [ 8.312534217257, 9.868843841921, 1.42086 ], [ 1.474874715429, 11.07450769699 , 1.42086 ], [ 8.312534217257, 12.28017155206 , 1.42086 ], [ 2.299597364457, 13.340414552505, 1.42086 ], [ 6.762562642285, 14.127355744951, 1.42086 ], [ 4.387868418287, 14.546078407575, 1.42086 ], [ 4.387868418287, 7.602936986406, 2.84172 ], [ 6.762562642285, 8.021659649029, 2.84172 ], [ 2.299597364457, 8.808600841476, 2.84172 ], [ 8.312534217257, 9.868843841921, 2.84172 ], [ 1.474874715429, 11.07450769699 , 2.84172 ], [ 8.312534217257, 12.28017155206 , 2.84172 ], [ 2.299597364457, 13.340414552505, 2.84172 ], [ 6.762562642285, 14.127355744951, 2.84172 ], [ 4.387868418287, 14.546078407575, 2.84172 ], [ 5.612131581713, 7.602936986406, 3.55215 ], [ 3.237437357715, 8.021659649029, 3.55215 ], [ 7.700402635543, 8.808600841476, 3.55215 ], [ 1.687465782743, 9.868843841921, 3.55215 ], [ 8.525125284571, 11.07450769699 , 3.55215 ], [ 1.687465782743, 12.28017155206 , 3.55215 ], [ 7.700402635543, 13.340414552505, 3.55215 ], [ 3.237437357715, 14.127355744951, 3.55215 ], [ 5.612131581713, 14.546078407575, 3.55215 ], [ 5.612131581713, 7.602936986406, 4.97301 ], [ 3.237437357715, 8.021659649029, 4.97301 ], [ 7.700402635543, 8.808600841476, 4.97301 ], [ 1.687465782743, 9.868843841921, 4.97301 ], [ 8.525125284571, 11.07450769699 , 4.97301 ], [ 1.687465782743, 12.28017155206 , 4.97301 ], [ 7.700402635543, 13.340414552505, 4.97301 ], [ 3.237437357715, 14.127355744951, 4.97301 ], [ 5.612131581713, 14.546078407575, 4.97301 ], [ 4.387868418287, 7.602936986406, 5.68344 ], [ 6.762562642285, 8.021659649029, 5.68344 ], [ 2.299597364457, 8.808600841476, 5.68344 ], [ 8.312534217257, 9.868843841921, 5.68344 ], [ 1.474874715429, 11.07450769699 , 5.68344 ], [ 8.312534217257, 12.28017155206 , 5.68344 ], [ 2.299597364457, 13.340414552505, 5.68344 ], [ 6.762562642285, 14.127355744951, 5.68344 ], [ 4.387868418287, 14.546078407575, 5.68344 ], [ 4.387868418287, 7.602936986406, 7.1043 ], [ 6.762562642285, 8.021659649029, 7.1043 ], [ 2.299597364457, 8.808600841476, 7.1043 ], [ 8.312534217257, 9.868843841921, 7.1043 ], [ 1.474874715429, 11.07450769699 , 7.1043 ], [ 8.312534217257, 12.28017155206 , 7.1043 ], [ 2.299597364457, 13.340414552505, 7.1043 ], [ 6.762562642285, 14.127355744951, 7.1043 ], [ 4.387868418287, 14.546078407575, 7.1043 ], [ 5.612131581713, 7.602936986406, 7.81473 ], [ 3.237437357715, 8.021659649029, 7.81473 ], [ 7.700402635543, 8.808600841476, 7.81473 ], [ 1.687465782743, 9.868843841921, 7.81473 ], [ 8.525125284571, 11.07450769699 , 7.81473 ], [ 1.687465782743, 12.28017155206 , 7.81473 ], [ 7.700402635543, 13.340414552505, 7.81473 ], [ 3.237437357715, 14.127355744951, 7.81473 ], [ 5.612131581713, 14.546078407575, 7.81473 ], [ 5.612131581713, 7.602936986406, 9.23559 ], [ 3.237437357715, 8.021659649029, 9.23559 ], [ 7.700402635543, 8.808600841476, 9.23559 ], [ 1.687465782743, 9.868843841921, 9.23559 ], [ 8.525125284571, 11.07450769699 , 9.23559 ], [ 1.687465782743, 12.28017155206 , 9.23559 ], [ 7.700402635543, 13.340414552505, 9.23559 ], [ 3.237437357715, 14.127355744951, 9.23559 ], [ 5.612131581713, 14.546078407575, 9.23559 ], [ 4.387868418287, 7.602936986406, 9.94602 ], [ 6.762562642285, 8.021659649029, 9.94602 ], [ 2.299597364457, 8.808600841476, 9.94602 ], [ 8.312534217257, 9.868843841921, 9.94602 ], [ 1.474874715429, 11.07450769699 , 9.94602 ], [ 8.312534217257, 12.28017155206 , 9.94602 ], [ 2.299597364457, 13.340414552505, 9.94602 ], [ 6.762562642285, 14.127355744951, 9.94602 ], [ 4.387868418287, 14.546078407575, 9.94602 ], [ 4.387868418287, 7.602936986406, 11.36688 ], [ 6.762562642285, 8.021659649029, 11.36688 ], [ 2.299597364457, 8.808600841476, 11.36688 ], [ 8.312534217257, 9.868843841921, 11.36688 ], [ 1.474874715429, 11.07450769699 , 11.36688 ], [ 8.312534217257, 12.28017155206 , 11.36688 ], [ 2.299597364457, 13.340414552505, 11.36688 ], [ 6.762562642285, 14.127355744951, 11.36688 ], [ 4.387868418287, 14.546078407575, 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7.602936986406, 41.20494 ], [ 6.762562642285, 8.021659649029, 41.20494 ], [ 2.299597364457, 8.808600841476, 41.20494 ], [ 8.312534217257, 9.868843841921, 41.20494 ], [ 1.474874715429, 11.07450769699 , 41.20494 ], [ 8.312534217257, 12.28017155206 , 41.20494 ], [ 2.299597364457, 13.340414552505, 41.20494 ], [ 6.762562642285, 14.127355744951, 41.20494 ], [ 4.387868418287, 14.546078407575, 41.20494 ], [ 5.612131581713, 7.602936986406, 41.91537 ], [ 3.237437357715, 8.021659649029, 41.91537 ], [ 7.700402635543, 8.808600841476, 41.91537 ], [ 1.687465782743, 9.868843841921, 41.91537 ], [ 8.525125284571, 11.07450769699 , 41.91537 ], [ 1.687465782743, 12.28017155206 , 41.91537 ], [ 7.700402635543, 13.340414552505, 41.91537 ], [ 3.237437357715, 14.127355744951, 41.91537 ], [ 5.612131581713, 14.546078407575, 41.91537 ]]*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] )