Symmetries input documentation
Determine space group from lattice and ions.
Used to initialize class
Type: float, Default: 1e-06
Threshold for detecting symmetries.
Type: null or string or list or <class ‘numpy.ndarray’>, Default: null
Override with identity-only or manual list of operations. By default (override = null), use automatically-detected symmetries. If override = ‘identity’, disable symmetries by only keeping identity. Otherwise, specify a N x 4 x 3 array or nested list of N operations, each as a 4 x 3 matrix, where the first three rows are the rotation rot and the final row is the translation trans of the space group operation. The operations are specified in lattice coordinates, which means that rot must be composed only of integers.