mp-23363-2/NaAlCl4/harm

Equation of state

../../_images/fig_bm6303.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12642.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17019.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12642.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212339.png

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

Summary

../../_images/fig_times21477.png

(a) Computation time