Creating a 011 slab/surface for lammps from cif molecule

General Discussion Support
1

Hi,

I am trying to make an albite cell with a free 011 surface. Usually I would load the unit cell .cif file from materials project, turn this into a lammps data file, replicate, then open a surface in lammps. However, for a 011 surface this becomes more complicated.

I have read in Ovito how to create a slab but it does not seem to be working. Should I replicate the unit cell first (6 4 8 replications is what I did in lammps) and then try making the slab? I tried loading the cif, replicating 2 2 2 in super cell, and then using build slab. But it did not create a slab and seemed to lose all periodic boundary conditions. Any advice?

2

I mean, we’re not Ovito.

If you’re using Materials Project, I’d recommend using pymatgen:

This should work for any surface, including a supercell from the cif.

3

Thanks for the resource and sorry for the typo. I meant to say I have read in avogardo, as per Building a Crystal Surface (Slab) - Avogadro but it is not clear if I should replicate first to create the supercell before cutting the surface.

4

Once you create the slab, you still have periodic boundaries and you can certainly create a larger cell in the XY plane after generation.