SiO2 unit cell coordinates

Dear Lammps Community,

I am looking for SiO2 unit cell coordinates for my simulations in LAMMPS. Could you please help me where to find it? If you could send me cif file it would be great.

Thank you.
Kind Regards,

What crystal class/polymorph? What is the purpose?

For example, below is the cubic ß-christobalit unit
cell (SI..O 1.54153A) which is the most simple to
use in simulations (because of the underlying cubic


sio2.unitcell.lmp (1.05 KB)

Dear Mirco,

I am planning to simulate deposition of a spherical particle of dust based on SiO2 on a surface. I do not know exactly what crystal class/polymorph I should use, so I guess I will need to use the most abundant form of silica which is ¥á-quartz.

Thank you.
Best Regards,

Imho, I'd use the most simple possible structure which
appears justified according to the model system. If the
model is "crude enough", you would not see significant
differences between either form. This is your decision.

If you say "particle of dust based on SiO2" it could be you
want to have some type of amorphous SiO2 similar to this
DOI: 10.1021/la402002f or that DOI: 10.1021/jp074237u

BTW: a/b-quartz unit cells can be downloaded from here:
(Enter: quartz)
and good old VMD has a-quartz and some type of amorphous
quartz in its database ("extensions"/"modeling"/"inorganic builder").



Dear Mirco,

Thank you very much for your help and loads of useful information!

Kind Regards,