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SRO

A 40 Å cubic strontium titanate supercell (~5130 atoms), short-range order.

strontium_titanate_sro_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Strontium titanate SRO MACE energy per atom
stageE (eV/atom)
after orientation refinement-6.313
after cleanup-6.829
after MACE-7.704

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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