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MRO

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

strontium_titanate_mro_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Strontium titanate MRO MACE energy per atom
stageE (eV/atom)
after orientation refinement-6.956
after cleanup-7.214
after MACE-7.782

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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