Read and extract H, S, U, Cv @ 25, 305 and 705 K

import os
import warnings
import json
import pandas as pd
from pymatgen.core import Structure

warnings.filterwarnings("ignore")

Please download the required data to get the complete dataset from here

Then provide the path to these json files in the phonon_data_path variable below. For demonstration we have provided just one example entry in this repository

phonon_data_path = "example_phonon_db_files/phonon_data/"

parent_dir = os.getcwd()

os.chdir(phonon_data_path)

df_data = {}
for f in os.listdir():
    with open(f) as file:
        data = json.load(file)
        columns = data["flags"]
        struct = Structure.from_str(data["metadata"]["structure"], fmt="cif")
        factor = struct.composition.get_reduced_composition_and_factor()[0].num_atoms
        try:
            for temp in (25, 305, 705):
                index = data["thermo"]["temperature"].index(temp)
                u = data["thermo"]["internal"][index] * (6.241506363094E+21 / (6.02214076e+23*factor)) # meV/atom
                s = data["thermo"]["entropy"][index] * (6.241506363094E+21 / (6.02214076e+23*factor)) # meV/K/atom
                h = data["thermo"]["helmholtz_energy"][index] * (6.241506363094E+21 / (6.02214076e+23*factor)) # meV/atom
                cv = data["thermo"]["C_v"][index] * (6.241506363094E+21 / (6.02214076e+23*factor))   # meV/K/atom
    
                columns.update({f"U_{temp}": u, f"S_{temp}": s, f"H_{temp}": h, f"Cv_{temp}": cv})
        except KeyError:
            pass

            
        df_data[f.strip(".json")] = columns

df = pd.DataFrame.from_dict(df_data, orient="index")

stable_entries = df[df.has_neg_fr==False] # filter for stable entries
stable_entries.drop(index=['mp-6270'], inplace=True) # exclude entry for which lobster calculation failed

targets = ["Cv_25", "Cv_305", "Cv_705",
           "H_25", "H_305", "H_705", 
           "S_25", "S_305", "S_705", 
           "U_25", "U_305", "U_705"]

os.chdir(parent_dir)

# Save target jsons
for target in targets:
    stable_entries.loc[:, [target]].to_json(f"{target}.json")