Short-range order¶
SrTiO₃ with 10 Å grains: each grain interior now holds a handful of intact TiO₆ octahedra that share O corners in the perovskite manner, but the phase-mismatched grain boundaries still dominate the structure.
Parameters¶
cell.generate(
shell_target,
num_steps=300,
grain_size=10.0,
bond_weight=0.7,
angle_weight=0.6,
repulsion_weight=1.15,
hard_core_scale=1.10,
nonbond_push_scale=0.7,
displacement_sigma=0.006,
)