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Value Description bcs ndarray ; dtype= float32 , shape=( 2 , max_mod ) Bc,Bs. B_iso modulation amplitudes. bcs_std ndarray ; dtype= float32 , shape=( 2 , max_mod ) Standard deviations. dcs ndarray ; dtype= ... nts amplitudes. ocs ndarray ; dtype= float32 , shape=( 2 , max_mod ) Oc,Os. Occupancies amplitudes. ocs_std ndarray ; dtype= float32 , ...

of harmonic numbers (Q_coeffs) is 12. Key Value Description l_bcs ndarray ; dtype= int32 , shape=( 2 , max_mod ) Code numbers for B_iso amplitudes. l_dcs ndarray ; dtype= int32 , shape=( 6 , max_mod ) ... moment amplitudes. l_occ int Code number for occupancy factor. l_ocs ndarray ; dtype= int32 , shape=( 2 , max_mod ) Code numbers for occupancies ...

ind_ff ndarray ; dtype= int32 , shape= 3 Pointer of form factors to the number of the species (1: X-ray, 2: neutron, 3: magnetic scattering). magnetic bool Flag for setting the atom as magnetic. mom float Maximum

Laue group magnetic bool True if the space group is magnetic mat2std str Transformation to the standard (parent) (e.g. -a+b,a+b,-c;1/2,0,0) mat2std_shu str Transformation to the standard Shubnikov group mag_pg ... mag_pg str Magnetic point group mag_type int 1: Colorless 2: Paramagnetic 3: Black & White:1 4: Black & White:2 numshu int Shubnikov ...

function. r[0] : int , error code. If non-zero, an error has occurred. r[1] : str , error message r[2]: dict , the symmetry group, a dictionary of type spg_type or spacegroup_type . examples Example 1:

, spg_2 : dict ) Variable Type Description spg_1 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 ... r[1] : str , error message. r[2]: bool , True if both groups have exactly the same symmetry operators. examples Example 1: Same group in two ...

function. r[0] : int , error code. If non-zero, an error has occurred. r[1] : str , error message. r[2]: str , the short symbol for the setting change. examples

function. r[0] : int , error code. If non-zero, an error has occurred. r[1] : str , error message. r[2]: int , multiplicity of x . examples

function. r[0] : int , error code. If non-zero, an error has occurred. r[1] : str , error message. r[2]: dict [ symm_op_type ], the symmetry operator. examples

function. r[0] : int , error code. If non-zero, an error has occurred. r[1] : str , error message. r[2]: dict , the unit cell, a dictionary of type cell_g_type . r[3]: dict , the symmetry group, a dictionary