Space Group Query

#1

I have been given x ray precession photos of KHCO3 from my university’s chemistry department. On the photos it says the space group is P2(1)/n but there aren’t any of this space group on the website. There is P2(1)/c ( mp-634431). Is there a way that this can be converted to P2(1)/n?

P.S. I apologise for my lack of knowledge on space groups.

Many thanks

#2

Hi @James_e, no problem. I looked up the relevant transformation for this space group here, so if you’re familiar with Python and our pymatgen library, the easiest way to convert the crystal setting would be code such as this:

from pymatgen import MPRester
with MPRester(YOUR_API_KEY_HERE) as mpr:
    p21c_structure = mpr.get_structure_by_material_id('mp-634431')
transformation = [[1, 0, 1], [0, 1, 0], [-1, 0, 0]]
p21n_structure = p21c_structure*transformation

Note that I haven’t verified/check this however! Maybe worth manually verifying both the input and the output structure yourself. Also worth nothing that these structures are equivalent, they’re simply in different settings.

Hope this helps,

Matt