mp-638731-2/LaCO3F/harm

Equation of state

../../_images/fig_bm2820.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5691.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8195.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5691.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25488.png

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

Summary

../../_images/fig_times10298.png

(a) Computation time