Add default symprec of 0.01A. #4268

Author: shyuep

src/pymatgen/core/structure.py

@@ -3352,7 +3352,7 @@ def get_symmetry_dataset(self, backend: Literal["moyopy"], **kwargs) -> moyopy.M
     def get_symmetry_dataset(self, backend: Literal["spglib"], **kwargs) -> spglib.SpglibDataset: ...
 
     def get_symmetry_dataset(
-        self, backend: Literal["moyopy", "spglib"] = "spglib", return_raw_dataset=False, **kwargs
+        self, backend: Literal["moyopy", "spglib"] = "spglib", return_raw_dataset=False, symprec: float = 1e-2, **kwargs
     ) -> dict | moyopy.MoyoDataset | spglib.SpglibDataset:
         """Get a symmetry dataset from the structure using either moyopy or spglib backend.
 
@@ -3368,6 +3368,7 @@ def get_symmetry_dataset(
             return_raw_dataset (bool): Whether to return the raw Dataset object from the backend. The default is
                 False, which returns a dict with a common subset of the data present in both datasets. If you use the
                 raw Dataset object, we do not guarantee that the format of the output is not going to change.
+            symprec (float): Tolerance for symmetry determination. Defaults to 0.01 A.
             **kwargs: Additional arguments passed to the respective backend's constructor.
                 For spglib, these are passed to SpacegroupAnalyzer (e.g. symprec, angle_tolerance).
                 For moyopy, these are passed to MoyoDataset constructor.
@@ -3391,12 +3392,12 @@ def get_symmetry_dataset(
 
             # Convert structure to MoyoDataset format
             moyo_cell = moyopy.interface.MoyoAdapter.from_structure(self)
-            dataset = moyopy.MoyoDataset(cell=moyo_cell, **kwargs)
+            dataset = moyopy.MoyoDataset(cell=moyo_cell, symprec=symprec, **kwargs)
 
         else:
             from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
-            sga = SpacegroupAnalyzer(self, **kwargs)
+            sga = SpacegroupAnalyzer(self, symprec=symprec, **kwargs)
             dataset = sga.get_symmetry_dataset()
 
         if return_raw_dataset: