octahedral-rotations

Python module to compute octahedral rotation and tilt angles in orthorhombic perovskite structures (ABX3)

Functionality:

* 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

TODO list:

* Allow for cations and anions to be redefined without reinitializing
  OctahedralRotations
* Implement octahedral rotation pattern recognition

Installation:

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/