This Dataset is about 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.
Choudhary, Kamal. “Jarvis-DFT 3D Dataset (jdft_3d.JSON).” Figshare, Figshare, 18 Aug. 2021, https://figshare.com/articles/dataset/jdft_3d-7-7-2018_json/6815699.
formation energy, bandgap, JARVIS DFT, magnetic moment, dielectric function, effective mass,
Curator: shurafa