ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

Here is an example using bbox:
d = a / 2**0.5
write(’slab.pov’, slab * (2, 2, 1),
bbox=(d, 0, 3 * d, d * 3**0.5))
Note that the XYZ-format does not contain information about the unic cell:
>>> write(’slab.xyz’, slab)
>>> a = read(’slab.xyz’)
>>> a.get_cell()
array([[ 1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., 1.]])
>>> a.get_pbc()
array([False, False, False], dtype=bool)
Use ASE’s native format for writing all information:
>>> write(’slab.traj’, slab)
>>> b = read(’slab.traj’)
>>> b.get_cell()
array([[ 5.10531096e+00, -4.11836034e-16, 1.99569088e-16],
[ 2.55265548e+00, 4.42132899e+00, 7.11236625e-17],
[ 8.11559027e+00, 4.68553823e+00, 1.32527034e+01]])
>>> b.get_pbc()
array([ True, True, True], dtype=bool)
ASE Manual, Release 3.6.1.2828
A script showing all of the povray parameters, and generating the image below, can be found here:
doc/ase/save_pov.py
7.6. Examples 71