Journal Article C interstitial defects in bulk silicon DFT simulation Fermi contact constant IR and Raman spectra Jahn‐Teller effect K(Sc, Ti, Fe, Co)F KMnF3 perovskite QM7 and BA10 datasets combining optimizer and dynamical matrix comparison of the all electron effect of the adopted functional electronic structure energy-related properties ferromagnetic and anti‐ferromagnetic graph kernel groups and subgroups large core and small core results machine learning negative wavenumbers orbital ordering patterns regression spin density function spin density profiles spin polarization of the inner shells spin states stationary points and real minima the SCANMODE option unit cell size