Python module to compute octahedral rotation and tilt angles in orthorhombic perovskite structures (ABX3)
* enumerates B-X bonds
* computes bond angles projected onto planes orthogonal to the pseudocubic
lattice vectors
* computes rotation and tilt angles averaged across all anions
Sample usage in examples/example.py
* Allow for cations and anions to be redefined without reinitializing
OctahedralRotations
* Implement octahedral rotation pattern recognition
Pypi package is under construction.
For quick installation, clone the git repository and install using pip:
git clone https://github.com/koysean/octahedral-rotations.git
pip install octahedral-rotations/