stk.PeriodicInfo

class stk.PeriodicInfo(vector_1, vector_2, vector_3)[source]

Bases: object

Periodic cell information for periodic systems.

Initialize a PeriodicInfo instance.

Converts cell matrix to lengths and angles, where lengths are in Angstrom and angles are in degrees. This code is modified from the pymatgen source code [1].

Parameters:

vector_1 (np.ndarray) – First cell lattice vector of shape (3, ) in Angstrom.
vector_2 (np.ndarray) – Second cell lattice vector of shape (3, ) in Angstrom.
vector_3 (np.ndarray) – Third cell lattice vector of shape (3, ) in Angstrom.

References

Methods

`clone`	Return a clone.
`get_a`	Get a length.
`get_alpha`	Get alpha angle.
`get_b`	Get b length.
`get_beta`	Get beta angle.
`get_c`	Get c length.
`get_cell_matrix`	Get cell matrix.
`get_gamma`	Get gamma angle.
`get_vector_1`	Get x vector.
`get_vector_2`	Get y vector.
`get_vector_3`	Get z vector.

clone()[source]

Return a clone.

Returns:: The clone.
Return type:: PeriodicInfo

get_a()[source]

Get a length.

Returns:: Length of cell along a direction in Angstrom.
Return type:: float

get_alpha()[source]

Get alpha angle.

Returns:: Alpha angle of cell in degrees.
Return type:: float

get_b()[source]

Get b length.

Returns:: Length of cell along b direction in Angstrom.
Return type:: float

get_beta()[source]

Get beta angle.

Returns:: Beta angle of cell in degrees.
Return type:: float

get_c()[source]

Get c length.

Returns:: Length of cell along c direction in Angstrom.
Return type:: float

get_cell_matrix()[source]

Get cell matrix.

Returns:: Tuple of length three containing x, y and z direction lattice vector of shape (3, ) in Angstrom.
Return type:: tuple[ndarray, ndarray, ndarray]

get_gamma()[source]

Get gamma angle.

Returns:: Gamma angle of cell in degrees.
Return type:: float

get_vector_1()[source]

Get x vector.

Returns:: Cell lattice vector of shape (3, ) in x direction in Angstrom.
Return type:: ndarray

get_vector_2()[source]

Get y vector.

Returns:: Cell lattice vector of shape (3, ) in y direction in Angstrom.
Return type:: ndarray

get_vector_3()[source]

Get z vector.

Returns:: Cell lattice vector of shape (3, ) in z direction in Angstrom.
Return type:: ndarray