where ω is the phonon frequency at wave vector q and mode index λ. We adopt Phono3py routine to obtain the mode Grüneisen parameters. Phono3py calculates the derivative of phonon frequency with respect to unit cell volume by computing the derivative of the dynamical matrix with 3rd-order IFCs and gain mode-Grüneisen parameters. Then a tensor of mode Grüneisen parameters is averaged based on their contributions to heat capacity to obtain the total Grüneisen parameter (also called the mean Grüneisen parameter) at each temperature according to the equation below: