pwtools.crys.cc2cell

pwtools.crys.cc2cell(cryst_const)

From crystallographic constants a, b, c, alpha, beta, gamma to cell. This mapping not NOT unique in the sense that one set of cryst_const can have arbitrarily many representations in terms of cells. We stick to a common convention. See notes below.

Parameters:

cryst_const (array_like, shape (6,)) – [a, b, c, alpha, beta, gamma], where alpha=angle(b,c), beta=angle(a,c), gamma=angle(a,b)

Returns:

cell – Matrix with basis vectors as rows. unit: [a]**3

Return type:

array, shape (3,3)

Notes

Basis vectors fulfilling the crystallographic constants are arbitrary w.r.t. their orientation in space. We choose the common convention that

va : along x axis

vb : in the x-y plane

Then, vc is fixed.