Skip to content

Conversation

@kavanase
Copy link
Contributor

@kavanase kavanase commented Nov 3, 2024

The current code for getting Interstitial oxidation states takes the first two possibilities in Element.icsd_oxidation_states. However these are not ordered by probability, and so for e.g. Sn this ends up giving +3 for the interstitial oxidation state (rather than +4 or +2 which are more reasonable).

image

This fix updates to preferentially use Element.common_oxidation_states (as used in Substitution oxi state guessing).

@jmmshn jmmshn merged commit f5f3089 into materialsproject:main Nov 4, 2024
5 checks passed
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

Successfully merging this pull request may close these issues.

2 participants