Long-range order¶
SrTiO₃ with 18 Å grains: each grain holds several shells of intact TiO₆ octahedra and the crystalline patches cover most of the cell. The remaining disorder sits at the narrow seams where rotated grains meet.
Parameters¶
cell.generate(
shell_target,
num_steps=350,
grain_size=18.0,
bond_weight=1.1,
angle_weight=0.8,
repulsion_weight=1.3,
hard_core_scale=1.10,
nonbond_push_scale=0.8,
displacement_sigma=0.004,
)