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Amorphous

A 40 Å cubic strontium titanate supercell (~5130 atoms), fully disordered, grain-free.

Orientation refinement

FIRE relaxation

stagebond mean (Å)bond σ (Å)
Voronoi1.9650.076
after orient1.9650.079
after cleanup1.9380.187
after FIRE1.9500.207

MACE-MP0 single point of the final structure: -7.004 eV/atom.

g₃ distribution — after FIRE

Bond length and angle distributions

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