diff --git a/src/py/mat3ra/made/tools/build/slab/builders.py b/src/py/mat3ra/made/tools/build/slab/builders.py index 282ec27e..0cae1121 100644 --- a/src/py/mat3ra/made/tools/build/slab/builders.py +++ b/src/py/mat3ra/made/tools/build/slab/builders.py @@ -22,19 +22,21 @@ class SlabBuilder(ConvertGeneratedItemsPymatgenStructureMixin, BaseBuilder): _ConfigurationType: type(SlabConfiguration) = SlabConfiguration # type: ignore _GeneratedItemType: PymatgenSlab = PymatgenSlab # type: ignore _SelectorParametersType: type(SlabSelectorParameters) = SlabSelectorParameters # type: ignore - __configuration: SlabConfiguration + __configuration: SlabConfiguration = SlabConfiguration() def _generate(self, configuration: _ConfigurationType) -> List[_GeneratedItemType]: # type: ignore generator = PymatgenSlabGenerator( initial_structure=to_pymatgen(configuration.bulk), miller_index=configuration.miller_indices, min_slab_size=configuration.thickness, - min_vacuum_size=0, + min_vacuum_size=1, in_unit_planes=True, reorient_lattice=True, primitive=configuration.make_primitive, ) - raw_slabs = generator.get_slabs() + raw_slabs = generator.get_slabs( + filter_out_sym_slabs=False, + ) self.__configuration = configuration return [self.__conditionally_convert_slab_to_orthogonal_pymatgen(slab) for slab in raw_slabs]