Is there an easy way to determine the area spanned by 3 sites and the volume spanned by 4?

pymatgen
1

I wanted to do some work involving the treatement of crystals as simplical complexes. I was curious if there was a part of pymatgen that allowed the extraction of the simplicies within a unit cell in the same way distances can be?

2

Hi Michael_Moran,

Thanks for your question. Unfortunately there is no inbuilt method to do this. One thing you may want to try is collecting the coordinates of the atoms using the coords parameter of the pymatgen Structure object and calculating the area of the triangle formed by 3 atoms (Triangle - Wikipedia) or the volume given by the tetrahedron formed by 4 atoms (Tetrahedron - Wikipedia).