diag (), positions = ]), site_symbols = ], pbc = ( 1, 1, 0 ) ) scell = SuperCell ( plat, np. Super cell scell, while more compact clusters up to a radius of 4.1 andĢ.9 for 3 and 4 points, respectively, are generated:įrom ase import Atoms from clusterx.parent_lattice import ParentLattice from clusterx.super_cell import SuperCell from _pool import ClustersPool plat = ParentLattice ( Atoms ( cell = np. The example below, will generate all possible clusters up to 2 points in the Valid for clusters larger than half the size of the supercell. Lattice is given, then in the directions of periodicity the clusters Periodic boundary conditions of the parent lattice are taken intoĪccount (thus, e.g., if a supercell of side \(a\) of a square Possible simmetrically distinct clusters in the given super cell.
super_cell: SuperCell object If present, radii is overriden and the pool will consist of all In such aĬase, all clusters fitting in the given super_cell (for theĬorresponding number of points in npoints) are generated. If super_cell is given (see below),Īny element of the radii array can be a negative number. radii: array of float The maximum radii of the clusters in the pool, for each corresponding npoints: array of integers The number of points of the clusters in the pool.
Parameters: parent_lattice: ParentLattice object Parent lattice of the system. ClustersPool ( parent_lattice, npoints=, radii=, super_cell=None )