moyopy._dataset

moyopy._dataset#

Classes#

`MoyoDataset`	A dataset containing symmetry information of the input crystal structure.
`MoyoCollinearMagneticDataset`	A dataset containing magnetic symmetry information of the input collinear magnetic
`MoyoNonCollinearMagneticDataset`	A dataset containing magnetic symmetry information of the input non-collinear magnetic

Module Contents#

class moyopy._dataset.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[source]#: Space group number.

property hall_number: int[source]#: Hall symbol number.

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

property orbits: list[int][source]#

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][source]#: Wyckoff letters for each site in the input cell.

property site_symmetry_symbols: list[str][source]#

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[source]#: Standardized cell.

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

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

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

property pearson_symbol: str[source]#: Pearson symbol for standardized cell.

property prim_std_cell: moyopy._base.Cell[source]#: Primitive standardized cell.

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

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

property mapping_std_prim: list[int][source]#

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[source]#: Actually used symprec in iterative symmetry search.

property angle_tolerance: float | None[source]#: 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._dataset.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[source]#: UNI number for magnetic space-group type.

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

property orbits: list[int][source]#: 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[source]#: Standardized magnetic cell.

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

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

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

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

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

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

property mapping_std_prim: list[int][source]#: 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[source]#: Actually used symprec in iterative symmetry search.

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

property mag_symprec: float | None[source]#: 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._dataset.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[source]#: UNI number for magnetic space-group type.

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

property orbits: list[int][source]#: 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[source]#: Standardized magnetic cell.

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

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

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

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

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

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

property mapping_std_prim: list[int][source]#: 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[source]#: Actually used symprec in iterative symmetry search.

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

property mag_symprec: float | None[source]#: 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.