The increased computational and experimental interest in perovskite systems
comprising novel phases and reduced dimensionality has greatly expanded the
search space for this class of materials. In similar fields, unified frameworks
exist for the procedural generation and subsequent analysis of these complex
condensed matter systems. Given the relatively recent rise in popularity of
these novel perovskite phases, such a framework has yet to be created. In this
work, we introduce Pyrovskite, an open source software package to aid in both
the high-throughput and fine-grained generation, simulation, and subsequent
analysis of this expanded family of perovskite systems. Additionally we
introduce a new descriptor for octahedral distortions in systems including but
not limited to perovskites. This descriptor quantifies diagonal displacements
of the B-site cation in a BX6​ octahedral coordination environment, which has
been shown to contribute to increased Rashba-Dresselhaus splitting in
perovskite systems.Comment: 8 pages, 4 figure