Long-range order¶
SiO₂ with 14 Å α-quartz grains: each grain is now large enough to hold several shells of intact SiO₄ tetrahedra, so crystalline patches cover most of the cell. The remaining disorder sits at the grain boundaries where rotated tiles meet.
Parameters¶
cell.generate(
shell_target,
num_steps=250,
grain_size=20.0,
bond_weight=1.7,
angle_weight=1.4,
repulsion_weight=1.3,
hard_core_scale=0.82,
nonbond_push_scale=0.72,
displacement_sigma=0.01,
)