search

seto77 / ReciPro

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates a diffraction pattern and high-resolution TEM image, indexes diffraction spots, plots stereographic projection, and so on.
https://seto77.github.io/ReciPro/
Other
117 stars 13 forks source link

Error in equivalent positions in exported CIF file #1

Open snyoung opened 4 years ago

snyoung commented 4 years ago

In space group 225 (Fm-3m) and 227 (Fd-3m), translation symmetry equivalent positions can be expressed in this pattern: (x, y, z) (x, y+1/2, z+1/2) (x+1/2, y, z+1/2) (x+1/2, y+1/2, z)

In the CIF of crystals with space group 225 or 227 exported with ReciPro ver4.779, the translation symmetry equivalent positions are expressed as: (x, y, z) (x, y+1/2, z+1/2) (x+1/2, y, z+1/2) (x, y+1/2, z+1/2) the 4th position is mistaken as the same as the 2nd.

Not for sure but other cubic-F space groups might also suffer from the same error.

seto77 commented 4 years ago

Thank you for the bug report. That bug seems to have occurred in all face-centered symmetry, and has been fixed in the latest version (v4.780).