class matlantis_features.features.phonon.mode.PostPhononModeFeatureResult(k_point: Tuple[float, float, float], repeat_of_cell: Tuple[int, int, int], amplitude: float, n_images: int, mode_indices: List[int], frequencies: List[float], trajectories: List[List[Atoms]], q_point: Optional[Tuple[float, float, float]] = None)#

Bases: object

A dataclass for result of PostPhononModeFeature.

Methods

__init__(k_point, repeat_of_cell, amplitude, …)

plot(save_path[, rotation])

Creates gif files to show the movement of atoms in each phonon mode.

to_traj(save_path)

Create ase.io.Trajectory to save the movement of atoms in each phonon mode.
__init__(k_point: Tuple[float, float, float], repeat_of_cell: Tuple[int, int, int], amplitude: float, n_images: int, mode_indices: List[int], frequencies: List[float], trajectories: List[List[Atoms]], q_point: Optional[Tuple[float, float, float]] = None) → None#
plot(save_path: str, rotation: str = ‘0x,0y,0z’) → None#

Creates gif files to show the movement of atoms in each phonon mode.

Parameters

  • save_path (str) – The directory to which the gif files will be saved. The file will be
    named as ‘mode’ + band index + ‘.gif’. The band index is given in ascending order of
    phonon frequency.

  • rotation (str, optional) – The viewing angle. Defaults to ‘0x,0y,0z’.

to_traj(save_path: str) → None#

Create ase.io.Trajectory to save the movement of atoms in each phonon mode.

Parameters

save_path (str) – The directory to which the gif files will be saved. The file will be
named as ‘mode’ + band index + ‘.traj’. The band index is given in ascending order of
phonon frequency.

Attributes

dict#

Dictionary representation of the PostPhononModeFeatureResult.

Returns

Phonon modes in dictionary format.

Return type

dict[str, Any]

q_point: Optional[Tuple[float, float, float]] = None#
k_point: Tuple[float, float, float]#
repeat_of_cell: Tuple[int, int, int]#
amplitude: float#
n_images: int#
mode_indices: List[int]#
frequencies: List[float]#
trajectories: List[List[Atoms]]#