pymatgen.symmetry.groups module

class PointGroup(*args, **kwargs)

Bases: pymatgen.symmetry.groups.PointGroup

Class representing a Point Group, with generators and symmetry operations.

symbol

Full International or Hermann-Mauguin Symbol.

generators

List of generator matrices. Note that 3x3 matrices are used for Point Groups.

symmetry_ops

Full set of symmetry operations as matrices.

class SpaceGroup(*args, **kwargs)

Bases: pymatgen.symmetry.groups.SpaceGroup

Class representing a SpaceGroup.

symbol

Full International or Hermann-Mauguin Symbol.

int_number

International number

generators

List of generator matrices. Note that 4x4 matrices are used for Space Groups.

order

Order of Space Group

class SymmetryGroup

Bases: collections.abc.Sequence

is_subgroup(supergroup)

True if this group is a subgroup of the supplied group.

Parameters:supergroup (SymmetryGroup) – Supergroup to test. Returns:True if this group is a subgroup of the supplied group.

is_supergroup(subgroup)

True if this group is a supergroup of the supplied group.

Parameters:subgroup (SymmetryGroup) – Subgroup to test. Returns:True if this group is a supergroup of the supplied group.

symmetry_ops

get_symm_data(name)

in_array_list(array_list, a, tol=1e-05)

Extremely efficient nd-array comparison using numpy’s broadcasting. This function checks if a particular array a, is present in a list of arrays. It works for arrays of any size, e.g., even matrix searches.

Parameters:

• array_list ([array]) – A list of arrays to compare to.
• a (array) – The test array for comparison.
• tol (float) – The tolerance. Defaults to 1e-5. If 0, an exact match is done.

Returns:

(bool)

sg_symbol_from_int_number(int_number, hexagonal=True)

Obtains a SpaceGroup name from its international number.

Parameters:

• int_number (int) – International number.
• hexagonal (bool) – For rhombohedral groups, whether to return the hexagonal setting (default) or rhombohedral setting.

Returns:

(str) Spacegroup symbol