pwtools.crys.cc2cell3d

pwtools.crys.cc2cell3d(cryst_const, axis=0)

Same as cc2cell() for 2d arrays (the name “3d” is just to indicate that we work w/ trajectories).

Parameters:

• cryst_const (2d array)

• axis (time axis (e.g. cryst_const.shape = (100,6) -> axis=0))