Skip to article frontmatterSkip to article content
Site not loading correctly?

This may be due to an incorrect BASE_URL configuration. See the MyST Documentation for reference.

Nanocrystalline

A 40 Å cubic strontium titanate supercell (~5130 atoms), large crystalline grains with amorphous boundaries.

Orientation refinement

FIRE relaxation

stagebond mean (Å)bond σ (Å)
Voronoi1.9590.048
after orient1.9600.049
after cleanup1.9220.112
after FIRE1.9670.166

MACE-MP0 single point of the final structure: -7.517 eV/atom.

g₃ distribution — after FIRE

Bond length and angle distributions

Strontium titanate Nanocrystalline bond length distributionStrontium titanate Nanocrystalline angle distributionsStrontium titanate Nanocrystalline pairwise g(r)