[ase-users] Replacement of a tetrahedron

[Roger Mason]

Hello Nathan,

Keilbart, Nathan Daniel via ase-users <ase-users at listserv.fysik.dtu.dk> writes:

> If I remember from my crystal chemistry course, you can multiply the
> natural cutoffs by up to 1.15 to find all nearest neighbors that might
> create bonds. Additionally, I would recommend using the ConvexHull
> function from scipy.spatial. I then check to make sure that the
> central atom, Si in your case, does not lie on the hull. From there
> you should know which atoms are at the center of a tetrahedra and can
> replace as you please. I hope this has helped.

Thank-you, yes, it helped.

Cheers,
Roger