mp-558340-2/Nd5As2ClO10/harm

Equation of state

../../_images/fig_bm4113.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8000.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11253.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8000.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27762.png

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

Summary

../../_images/fig_times14110.png

(a) Computation time