This package deals with symmetry operators of crystallographic space groups. It can read the standard space group definitions stored in symmetry.dat, generate all symmmetry elements, determine all symmetry equivalent positions, etc.

All symmetry operators symOp are defined by a matrix with dimensions of \([3\times 4\times n_{op}]\), where symOp(1:3,1:3,:) stores the \([3\times 3]\) rotation matrices while the symOp(1:3,4,:) holds the corresponding translation vectors.

Files