PhononDB

❗ NOTICE ❗

The original location for this data () has been closed, and the data has been moved to a data repository service with access through the repository: https://github.com/atztogo/phonondb.

Introduction

This repository exists to provide easy access to the Kyoto University phonon database version 2018-04-17.

The phonon data are licensed under a Creative Commons Attribution 4.0 International License unless otherwise specified on the webpage for that particular phonon calculation.

The phonon database has been web scraped and made available for simple querying for in-depth study. The scripts have only been tested on MacOS and RHEL, but should work on other Linux distributions too.

Setup

First, you will need to clone this repository

git clone https://github.com/WMD-group/phononDB.git
cd phononDB

You will need to install the following packages

• pymatgen
• phonopy

Run extract_files_*.sh, which will iteratively extract the raw data.

• extract_files_mac.sh has been tested to work on MacOS
• extract_files_linux.sh has been tested to work on RHEL (Linux)

Run create_lookup_json.py which will create a lookup table to allow querying of the data.

(Optional: run cleanup.sh to remove the files and directories which are no longer need (extract_files.sh and phonon_db_tarred).)

Follow examples/querying_example.ipynb to find an example notebook to query the data and use phonopy

Acknowledgements

The phonon calculation database was created by Atsuhi Togo (github, Google scholar) at Kyoto University.