moyopy._moyopy

moyopy._moyopy#

Attributes#

__version__

Classes#

`Cell`
`CollinearMagneticCell`
`NonCollinearMagneticCell`
`Operations`
`Centering`
`HallSymbolEntry`	An entry containing space-group information for a specified hall_number.
`MagneticSpaceGroupType`	Magnetic space-group type information.
`Setting`	Preference for the setting of the space group.
`SpaceGroupType`	Space-group type information.
`MoyoCollinearMagneticDataset`	A dataset containing magnetic symmetry information of the input collinear magnetic
`MoyoDataset`	A dataset containing symmetry information of the input crystal structure.
`MoyoNonCollinearMagneticDataset`	A dataset containing magnetic symmetry information of the input non-collinear magnetic

Functions#

operations_from_number(→ moyopy._base.Operations)

Module Contents#

class moyopy._moyopy.Cell(basis: list[list[float]], positions: list[list[float]], numbers: list[int])[source]#

property basis: list[list[float]]#

property positions: list[list[float]]#

property numbers: list[int]#

property num_atoms: int#

serialize_json() → str[source]#: Serialize the cell to a JSON string

classmethod deserialize_json(json_str: str) → Cell[source]#: Deserialize a JSON string to a Cell object

as_dict() → dict[str, Any][source]#: Convert the cell to a dictionary

classmethod from_dict(data: dict[str, Any]) → Cell[source]#: Create a cell from a dictionary

class moyopy._moyopy.CollinearMagneticCell(basis: list[list[float]], positions: list[list[float]], numbers: list[int], magnetic_moments: list[float])[source]#

property basis: list[list[float]]#

property positions: list[list[float]]#

property numbers: list[int]#

property magnetic_moments: list[float]#

property num_atoms: int#

serialize_json() → str[source]#: Serialize the cell to a JSON string

classmethod deserialize_json(json_str: str) → Cell[source]#: Deserialize a JSON string to a Cell object

as_dict() → dict[str, Any][source]#: Convert the cell to a dictionary

classmethod from_dict(data: dict[str, Any]) → Cell[source]#: Create a cell from a dictionary

class moyopy._moyopy.NonCollinearMagneticCell(basis: list[list[float]], positions: list[list[float]], numbers: list[int], magnetic_moments: list[list[float]])[source]#

property basis: list[list[float]]#

property positions: list[list[float]]#

property numbers: list[int]#

property magnetic_moments: list[list[float]]#

property num_atoms: int#

serialize_json() → str[source]#: Serialize the cell to a JSON string

classmethod deserialize_json(json_str: str) → Cell[source]#: Deserialize a JSON string to a Cell object

as_dict() → dict[str, Any][source]#: Convert the cell to a dictionary

classmethod from_dict(data: dict[str, Any]) → Cell[source]#: Create a cell from a dictionary

class moyopy._moyopy.Operations[source]#

property rotations: list[list[list[float]]]#

property translations: list[list[float]]#

property num_operations: int#

__len__() → int[source]#

class moyopy._moyopy.Centering[source]#

class moyopy._moyopy.HallSymbolEntry(hall_number: int)[source]#

An entry containing space-group information for a specified hall_number.

property hall_number: int#: Number for Hall symbols (1 - 530).

property number: int#: ITA number for space group types (1 - 230).

property arithmetic_number: int#: Number for arithmetic crystal classes (1 - 73).

property setting: Setting#: Setting.

property hall_symbol: str#: Hall symbol.

property hm_short: str#: Hermann-Mauguin symbol in short notation.

property hm_full: str#: Hermann-Mauguin symbol in full notation.

property centering: Centering#: Centering.

class moyopy._moyopy.MagneticSpaceGroupType(uni_number: int)[source]#

Magnetic space-group type information.

property uni_number: int#: Serial number of UNI (and BNS) symbols.

property litvin_number: int#: Serial number in Litvin’s Magnetic group tables.

property bns_number: str#: BNS number e.g. ‘151.32’

property og_number: str#: OG number e.g. ‘153.4.1270’

property number: int#: ITA number for reference space group in BNS setting.

property construct_type: int#: Construct type of magnetic space group from 1 to 4.

class moyopy._moyopy.Setting[source]#

Preference for the setting of the space group.

classmethod spglib() → Setting[source]#: The setting of the smallest Hall number.

classmethod standard() → Setting[source]#: Unique axis b, cell choice 1 for monoclinic, hexagonal axes for rhombohedral, and origin choice 2 for centrosymmetric space groups.

classmethod hall_number(hall_number: int) → Setting[source]#: Specific Hall number from 1 to 530.

class moyopy._moyopy.SpaceGroupType(number: int)[source]#

Space-group type information.

property number: int#: ITA number for space group types (1 - 230).

property hm_short: str#: Hermann-Mauguin symbol in short notation.

property hm_full: str#: Hermann-Mauguin symbol in full notation.

property arithmetic_number: int#: Number for arithmetic crystal classes (1 - 73).

property arithmetic_symbol: str#

Symbol for arithmetic crystal class.

See spglib/moyo for string values.

property geometric_crystal_class: str#

Geometric crystal class.

See spglib/moyo for string values.

property crystal_system: str#

Crystal system.

See spglib/moyo for string values.

property bravais_class: str#

Bravais class.

See spglib/moyo for string values.

property lattice_system: str#

Lattice system.

See spglib/moyo for string values.

property crystal_family: str#

Crystal family.

See spglib/moyo for string values.

moyopy._moyopy.operations_from_number(number: int, *, setting: Setting | None = None) → moyopy._base.Operations[source]#

class moyopy._moyopy.MoyoCollinearMagneticDataset(magnetic_cell: moyopy._base.CollinearMagneticCell, *, symprec: float = 0.0001, angle_tolerance: float | None = None, mag_symprec: float | None = None, is_axial: bool = False)[source]#

A dataset containing magnetic symmetry information of the input collinear magnetic structure.

property uni_number: int#: UNI number for magnetic space-group type.

property magnetic_operations: moyopy._base.MagneticOperations#: Magnetic symmetry operations in the input cell.

property orbits: list[int]#: The `i`th atom in the input magnetic cell is equivalent to the `orbits[i]`th atom in the input magnetic cell. For example, orbits=[0, 0, 2, 2, 2, 2] means the first two atoms are equivalent and the last four atoms are equivalent to each other.

property std_mag_cell: moyopy._base.CollinearMagneticCell#: Standardized magnetic cell.

property std_linear: list[list[float]]#: Linear part of transformation from the input magnetic cell to the standardized magnetic cell.

property std_origin_shift: list[float]#: Origin shift of transformation from the input magnetic cell to the standardized magnetic cell.

property std_rotation_matrix: list[list[float]]#: Rigid rotation.

property prim_std_mag_cell: moyopy._base.CollinearMagneticCell#: Primitive standardized magnetic cell.

property prim_std_linear: list[list[float]]#: Linear part of transformation from the input magnetic cell to the primitive standardized magnetic cell.

property prim_std_origin_shift: list[float]#: Origin shift of transformation from the input magnetic cell to the primitive standardized magnetic cell.

property mapping_std_prim: list[int]#: Mapping sites in the input magnetic cell to those in the primitive standardized magnetic cell. The `i`th atom in the input magnetic cell is mapped to the `mapping_to_std_prim[i]`th atom in the primitive standardized magnetic cell.

property symprec: float#: Actually used symprec in iterative symmetry search.

property angle_tolerance: float | None#: Actually used angle_tolerance in iterative symmetry search.

property mag_symprec: float | None#: Actually used mag_symprec in iterative symmetry search.

serialize_json() → str[source]#: Serialize the dataset to a JSON string.

classmethod deserialize_json(json_str: str) → typing_extensions.Self[source]#: Deserialize the dataset from a JSON string.

as_dict() → dict[str, Any][source]#: Convert the dataset to a dictionary.

classmethod from_dict(obj: dict[str, Any]) → typing_extensions.Self[source]#: Create a dataset from a dictionary.

class moyopy._moyopy.MoyoDataset(cell: moyopy._base.Cell, *, symprec: float = 0.0001, angle_tolerance: float | None = None, setting: moyopy._data.Setting | None = None)[source]#

A dataset containing symmetry information of the input crystal structure.

property number: int#: Space group number.

property hall_number: int#: Hall symbol number.

property operations: moyopy._base.Operations#: Symmetry operations in the input cell.

property orbits: list[int]#

Spglib’s crystallographic_orbits not equivalent_atoms.

The `i`th atom in the input cell is equivalent to the `orbits[i]`th atom in the input cell. For example, orbits=[0, 0, 2, 2, 2, 2] means the first two atoms are equivalent and the last four atoms are equivalent to each other.

property wyckoffs: list[str]#: Wyckoff letters for each site in the input cell.

property site_symmetry_symbols: list[str]#

Site symmetry symbols for each site in the input cell.

The orientation of the site symmetry is w.r.t. the standardized cell.

property std_cell: moyopy._base.Cell#: Standardized cell.

property std_linear: list[list[float]]#: Linear part of transformation from the input cell to the standardized cell.

property std_origin_shift: list[float]#: Origin shift of transformation from the input cell to the standardized cell.

property std_rotation_matrix: list[list[float]]#: Rigid rotation.

property pearson_symbol: str#: Pearson symbol for standardized cell.

property prim_std_cell: moyopy._base.Cell#: Primitive standardized cell.

property prim_std_linear: list[list[float]]#: Linear part of transformation from the input cell to the primitive standardized cell.

property prim_std_origin_shift: list[float]#: Origin shift of transformation from the input cell to the primitive standardized cell.

property mapping_std_prim: list[int]#

Mapping sites in the input cell to those in the primitive standardized cell.

The `i`th atom in the input cell is mapped to the `mapping_to_std_prim[i]`th atom in the primitive standardized cell.

property symprec: float#: Actually used symprec in iterative symmetry search.

property angle_tolerance: float | None#: Actually used angle_tolerance in iterative symmetry search.

serialize_json() → str[source]#: Serialize the dataset to a JSON string.

classmethod deserialize_json(json_str: str) → typing_extensions.Self[source]#: Deserialize the dataset from a JSON string.

as_dict() → dict[str, Any][source]#: Convert the dataset to a dictionary.

classmethod from_dict(obj: dict[str, Any]) → typing_extensions.Self[source]#: Create a dataset from a dictionary.

class moyopy._moyopy.MoyoNonCollinearMagneticDataset(magnetic_cell: moyopy._base.NonCollinearMagneticCell, *, symprec: float = 0.0001, angle_tolerance: float | None = None, mag_symprec: float | None = None, is_axial: bool = True)[source]#

A dataset containing magnetic symmetry information of the input non-collinear magnetic structure.

property uni_number: int#: UNI number for magnetic space-group type.

property magnetic_operations: moyopy._base.MagneticOperations#: Magnetic symmetry operations in the input cell.

property orbits: list[int]#: The `i`th atom in the input magnetic cell is equivalent to the `orbits[i]`th atom in the input magnetic cell. For example, orbits=[0, 0, 2, 2, 2, 2] means the first two atoms are equivalent and the last four atoms are equivalent to each other.

property std_mag_cell: moyopy._base.NonCollinearMagneticCell#: Standardized magnetic cell.

property std_linear: list[list[float]]#: Linear part of transformation from the input magnetic cell to the standardized magnetic cell.

property std_origin_shift: list[float]#: Origin shift of transformation from the input magnetic cell to the standardized magnetic cell.

property std_rotation_matrix: list[list[float]]#: Rigid rotation.

property prim_std_mag_cell: moyopy._base.NonCollinearMagneticCell#: Primitive standardized magnetic cell.

property prim_std_linear: list[list[float]]#: Linear part of transformation from the input magnetic cell to the primitive standardized magnetic cell.

property prim_std_origin_shift: list[float]#: Origin shift of transformation from the input magnetic cell to the primitive standardized magnetic cell.

property mapping_std_prim: list[int]#: Mapping sites in the input magnetic cell to those in the primitive standardized magnetic cell. The `i`th atom in the input magnetic cell is mapped to the `mapping_to_std_prim[i]`th atom in the primitive standardized magnetic cell.

property symprec: float#: Actually used symprec in iterative symmetry search.

property angle_tolerance: float | None#: Actually used angle_tolerance in iterative symmetry search.

property mag_symprec: float | None#: Actually used mag_symprec in iterative symmetry search.

serialize_json() → str[source]#: Serialize the dataset to a JSON string.

classmethod deserialize_json(json_str: str) → typing_extensions.Self[source]#: Deserialize the dataset from a JSON string.

as_dict() → dict[str, Any][source]#: Convert the dataset to a dictionary.

classmethod from_dict(obj: dict[str, Any]) → typing_extensions.Self[source]#: Create a dataset from a dictionary.

moyopy._moyopy.__version__: str[source]#