mp-530262-2/Li15Cr2N9/harm

Equation of state

../../_images/fig_bm4804.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9628.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13455.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9628.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29389.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times16743.png

(a) Computation time