Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Error in equivalent positions in exported CIF file #1

Open
snyoung opened this issue Aug 17, 2020 · 1 comment
Open

Error in equivalent positions in exported CIF file #1

snyoung opened this issue Aug 17, 2020 · 1 comment

Comments

@snyoung
Copy link

snyoung commented Aug 17, 2020

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
Copy link
Owner

seto77 commented Aug 19, 2020

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).

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants