pyiron_atomistics.atomistics.structure.pyxtal.pyxtal

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pyiron_atomistics.atomistics.structure.pyxtal.pyxtal#

pyiron_atomistics.atomistics.structure.pyxtal.pyxtal(group: int | List[int], species: Tuple[str], num_ions: Tuple[int], dim=3, repeat=1, storage=None, allow_exceptions=True, **kwargs) → Atoms | StructureStorage[source]#

Generate random crystal structures with PyXtal.

group must be between 1 and the largest possible value for the given dimensionality:

dim=3 => 1 - 230 (space groups) dim=2 => 1 - 80 (layer groups) dim=1 => 1 - 75 (rod groups) dim=0 => 1 - 58 (point groups)

When group is passed as a list of integers or repeat>1, generate multiple structures and return them in a StructureStorage.

Parameters:

  • group (list of int, or int) – the symmetry group to generate or a list of them

  • species (tuple of str) – which species to include, defines the stoichiometry together with num_ions

  • num_ions (tuple of int) – how many of each species to include, defines the stoichiometry together with species

  • dim (int) – dimensionality of the symmetry group, 0 is point groups, 1 is rod groups, 2 is layer groups and 3 is space groups

  • repeat (int) – how many random structures to generate

  • storage (StructureStorage, optional) – when generating multiple structures, add them to this instead of creating a new storage

  • allow_exceptions (bool) – when generating multiple structures, silence errors when the requested stoichiometry and symmetry group are incompatible

  • **kwargs – passed to pyxtal.pyxtal function verbatim

Returns:

the generated structure, if repeat==1 and only one symmetry group is requested StructureStorage: a storage of all generated structure, if repeat>1 or multiple symmetry groups are requested

Return type:

Atoms

Raises:

  • ValueError – if species and num_ions are not of the same length

  • ValueError – if stoichiometry and symmetry group are incompatible and allow_exceptions==False or only one structure is requested

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