Fig. 2: Structural fluxion in LaH9.63 at 150 GPa.
From: Quantum structural fluxion in superconducting lanthanum polyhydride
a The proton MSD derived from centroid trajectories of the CMD simulations and those of MD simulations. b The [100] view of the quantum nuclear density distribution at 60 K extracted from a CMD simulation, with full consideration of the 16 beads. Neighboring protons are illustrated in different colors. c the [100] view of the classical nuclear density distribution in 16 MD simulation runs of 4 ps distinguished by various proton colors. The 16 runs were initialized from different centroid configurations of the 4-picosecond CMD trajectory with a sampling interval of 0.25 ps.
