wulfric.Crystal.conv_cell

property

property Crystal.conv_cell

Conventional cell.

\[(\boldsymbol{a_1}, \boldsymbol{a_2}, \boldsymbol{a_3}) = (\boldsymbol{a^{cs}}_1, \boldsymbol{a^{cs}}_2, \boldsymbol{a^{cs}}_3) (\boldsymbol{C}\boldsymbol{S})\]

conv_cell = np.linalg.inv(C @ S).T @ cell

Returns:

conv_cell(3, 3) numpy.ndarray

Conventional cell, rows are vectors, columns are coordinates.