pwtools.crys.cell2cc

pwtools.crys.cell2cc(cell)

From cell to crystallographic constants a, b, c, alpha, beta, gamma. This mapping is unique in the sense that multiple cells will have the same cryst_const, i.e. the representation of the cell in cryst_const is independent from the spacial orientation of the cell w.r.t. a cartesian coord sys.

Parameters:

cell (array, shape (3,3)) – Matrix with basis vectors as rows.

Returns:

cryst_const – [a, b, c, alpha, beta, gamma], where alpha=angle(b,c), beta=angle(a,c), gamma=angle(a,b), unit: [a]**3

Return type:

array_like, shape (6,)