Export phonon band structure data from the Materials Project API. Related video tutorial on phonons: https://youtu.be/acT6zQbiiio

get_phonondata_from_mp.py

"""
Export phonon band structure data from the Materials Project API for visualization on the phonons web site (https://henriquemiranda.github.io/phononwebsite/phonon.html).
Author: Anubhav Jain (https://github.com/computron)
Related video tutorial on phonons: https://youtu.be/acT6zQbiiio

## Setup Instructions:
1. **Obtain an API Key:**
   - Register for an account at the Materials Project: https://materialsproject.org
   - Generate an API key from your account settings: https://materialsproject.org/api

2. **Set Up Your API Key:**
   - Option 1: Set the api_key below in this script by replacing `YOUR_API_KEY_HERE`.
   - Option 2: Configure the api_key via environment variable or configuration file and set the api_key to None.

3. Install the mp-api library (``pip install mp-api``)

4. If you need additional instructions, see this video: https://youtu.be/e4hSkv1Ghbk

## Usage:
- Replace `material_id` with the Materials Project ID of the desired material.
- Run this script to save the phonon band structure data as a JSON file.
- The JSON file can be loaded into the phonon visualizer from Henrique Miranda: https://henriquemiranda.github.io/phononwebsite/phonon.html
"""


import json
from mp_api.client import MPRester

# Setup: replace your API key here
# (either paste your API key string or use None if you've already set an environment variable or configured a .pmgrc.yaml file)
api_key = "YOUR_API_KEY"

# Setup: select the material ID to fetch data for
material_id = "mp-10760"

# Setup (optional): choose the output file path and name
output_fname = f"{material_id}-phonondata.json"

# Execute: fetch phonon data
try:
    with MPRester(api_key) as mpr:
        phonon_docs = mpr.materials.phonon.search(material_ids=[material_id])
        
        if not phonon_docs:
            raise ValueError(f"No phonon data found for material ID: {material_id}")
        
        phonon_bs = phonon_docs[0].ph_bs  # Extract phonon band structure
        phonon_dict = phonon_bs.as_phononwebsite()

        # Save to file
        with open(output_fname, "w") as json_file:
            json.dump(phonon_dict, json_file, indent=4)
        
        print(f"Phonon data successfully saved to {output_fname}")

except Exception as e:
    print(f"Error fetching phonon data: {e}")