JARVIS-DFT 3D dataset (jdft_3d.json)

Website: https://www.ctcms.nist.gov/~knc6/JVASP.html<br><br>#########################################Lading the dataset:<br>import os, jsonimport pandas as pdimport numpy as npf = open(os.path.join(os.getcwd(),'jdft_3d-4-26-2020.json'),'r')data3d=json.load(f)f.close()df=pd.DataFrame(data3d) form_enp=np.array(df['formation_energy_peratom'].replace('na',np.nan).dropna().values,dtype='float')#########################################For more details about using the dataset, use the jupyter-notebooks:https://github.com/usnistgov/jarvis<br><br>The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.