Deduplication

Duplicate removal using pymatgen StructureMatcher.

[dedup]
stol        = 0.5
ltol        = 0.5
angle_tol   = 10
energy_key  = None
group_by_spg = True

stol : float | default = 0.5.

Site tolerance for StructureMatcher.

ltol : float | default = 0.5.

Fractional length tolerance for StructureMatcher.

angle_tol : float | default = 10.

Angle tolerance in degrees for StructureMatcher.

energy_key : str | default = None.

If set, keep the lowest-energy structure among duplicates using this key from xtal.info.

group_by_spg : bool | default = True.

Whether to group structures by space group. If False, all structures are deduplicated in one group.