Hexagonal boron nitride

Hi everbody,

I realized that hexagonal molecular structures can be modeled with lattice hcp(3D) or hex(2D) but I want to model hexagonal boron nitride(in water) in 3 dimensions which doesnt obey those two options; hcp and hex, because it is not exactly hexagonal closed package structure to use hcp like Mg and I also want to have hexagonal layers in z direction as well, as in the attached figure which makes hex command useless since it is 2D.

So it seems like the solution is obtaining my own data file but I would appreciate any easier idea within lammps and suggested practical programs for obtaining this type of structure’s data file are also welcomed. Thanks in advance!

Tolga AKINER, BSc.

Bogazici University

Mechanical Engineering Department