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Reference Home List of PyCrysFML08 Dictionaries List of PyCrysFML08 Functions symm_oper_type represents a symmetry operation. Key Value Description dt int Determinant of the submatrix mat(1:3,1:3). Must be

specify the information needed to build the symmetry group. The generator is a string consisting of a keyword followed by a value. Supported keywords are the following: SPGR , HALL , MHALL , SHUB , UNI ... Use set_spacegroup is used to build a crystallographic, Shubnikov or superspace group. It can build the group from its standard symbol or number ...

dict Space group. It must be a dictionary of type spg_type or superspacegroup_type . It can be generated with the function set_spacegroup . spg_2 dict Space group. It must be a dictionary of type spg_type

PyCrysFML08 Functions Use get_symb_from_mat provides the short symbol for a setting change defined by a rotational matrix and a translation vector. function call r = get_symb_from_mat ( mat : ndarray ,

Dictionaries List of PyCrysFML08 Functions USE get_multip_pos returns the multiplicit of a given position in a given spacegroup. function call r = get_multip_pos ( x : ndarray , spg : dict ) Variable Type ... Position. Shape = 3 + n, where n is the number of propagation vectors. spg dict Space group. It must be a dictionary of type spg_type or ...

Reference Home List of PyCrysFML08 Dictionaries List of PyCrysFML08 Functions Use get_op_from_symb computes a symmetry operator ( symm_op_type ) from its symbol. function call r = get_op_from_symb ( symb : str

dict , the unit cell, a dictionary of type cell_g_type . r[3]: dict , the symmetry group, a dictionary of type spg_type or superspace_type . r[4]: dict , the atoms of the unit cell, a dictionary of type ... , an empty dictionary or a dictionary of type magsymm_k_type . r[6]: dict , an empty dictionary or a dictionary of type matom_list_type . ...

bl_m ndarray ; dtype= float32 , shape=( 3 , 3 ) Busing-Levy B-matrix cartype str If "CA", then x // a cr_orth_cell ndarray ; dtype= float32 , shape=( 3 , 3 ) Fractional to cartesian gd ndarray ; dtype= ... angles: alpha*, beta* and gamma* rcell ndarray ; dtype= float32 , shape= 3 Reciprocal cell dimensions: a*,b*,c* rvol float32 Volume of the ...

shape= 3 Cell angles: alpha, beta and gamma cell ndarray ; dtype= float32 , shape= 3 Cell dimensions: a,b,c sang ndarray ; dtype= float32 , shape= 3 Standard deviation for cell angles scell ndarray ; dtype=

set_ crystal_cell . Key Value Description lcell ndarray ; dtype= int32 , shape= 3 Codes for refining a,b,c lang ndarray ; dtype= int32 , shape= 3 Codes for refining alpha,beta,gamma