Liquid¶
SrTiO₃ in the liquid regime: random Sr / Ti / O positions at the correct 1 : 1 : 3 stoichiometry and density, followed by a short shell relaxation that enforces only the hard-core exclusion. No TiO₆ octahedra survive.
Parameters¶
See Strontium titanate for the reference crystal
and with_bonded_species_pairs([('Ti', 'O')]) setup. Then:
cell.generate(
shell_target,
num_steps=200,
grain_size=None,
bond_weight=0.10,
angle_weight=0.0,
repulsion_weight=1.0,
hard_core_scale=1.10,
nonbond_push_scale=0.6,
displacement_sigma=0.02,
)