Computational Material Database for Free-Standing 2D Perovskites

This repository provides the raw data associated with the publication of 'Computational Material Database of Free-Standing 2D Perovskites'. A set of Jupyter notebooks are also provided for analyzing and visualizing the data. These notebooks can be built with Binder (https://mybinder.org/) to start up a virtual environments for analyzing the data online.

• The db files are the SQLite databases that hold the core data from this work, including the optimized structures of the free-standing 2D perovskites and associated energetic, phononic and electronic properties. hese data are persisted into the SQLite database using the functionalities from the Atomic Simulation Environment Python package.