Medium-range order¶
SrTiO₃ with 14 Å grains: grain interiors comfortably hold multiple linked TiO₆ octahedra, so distinct perovskite patches now stand out against the phase-boundary disorder.
Parameters¶
cell.generate(
shell_target,
num_steps=350,
grain_size=14.0,
bond_weight=0.9,
angle_weight=0.7,
repulsion_weight=1.2,
hard_core_scale=1.10,
nonbond_push_scale=0.75,
displacement_sigma=0.005,
)