# Set up lattice vector_a = [6.0, 0.0, 0.0]*Angstrom vector_b = [0.0, 6.0, 0.0]*Angstrom vector_c = [0.0, 0.0, 39.3702095157]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Hydrogen, Hydrogen, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium] # Define coordinates fractional_coordinates = [[ 0.5 , 0.5 , 0.03955015], [ 0.5 , 0.5 , 0.11865069], [ 0.5 , 0.5 , 0.19775123], [ 0.5 , 0.5 , 0.27624721], [ 0.5 , 0.5 , 0.35642874], [ 0.5 , 0.5 , 0.43295913], [ 0.5 , 0.5 , 0.48952536], [ 0.5 , 0.5 , 0.51047676], [ 0.5 , 0.5 , 0.56704061], [ 0.5 , 0.5 , 0.64357304], [ 0.5 , 0.5 , 0.72375085], [ 0.5 , 0.5 , 0.80224875], [ 0.5 , 0.5 , 0.88134932], [ 0.5 , 0.5 , 0.96044984]] # Set up configuration bulk_configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates )