Rotate crystal structure to IEEE standard orientation - #77
Merged
Conversation
pxlxingliang
approved these changes
Dec 12, 2025
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Do rotation to structure file in POSCAR or abacus/stru format to IEEE standard orientation.
For anisotropic properties, such as elastic tensor (and derived properties including several modulus and possion ratio) and piezoelectric tensor, reported values in literature and online databases are generally given while the crystal structure uses IEEE standard orientation defined in https://ieeexplore.ieee.org/document/26560. This function uses method defined in pymatgen to rotate crystals.
CIF files are not supported since CIF file contains lattice parameters and fractional positions, and remains unchanged after rotation.