pwtools.crys.volume_cc3d

pwtools.crys.volume_cc3d(cryst_const, axis=0)

Same as volume_cc() 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)) –