Quartz lattice check

I’m having some issues with simulating a simple quartz lattice under varying temperatures.

It’s very likely that my code is incorrect but I thought I’d start by checking the structure before debugging anything.

I attach a 3x3 unit lattice.

I’m not keeping to the hexagonal lattice but rather converting to cartesians and stacking my quartz in rows.
I do this as I would like to use cartesian coordinates later. Is this an issue?

By inspection my structure agrees with:

But there might be something specific to LAMMPS I’m not aware of.

Best regards!

quartz.data (30.1 KB)

I doubt anyone is going to read your data file and look at
atom coords. You can verify that the coords are correct
better than anyone else.