Recherche

space group and a unit cell. function call r = hkl_gen_sxtal ( cell : dict , spg : dict , stlmin : float , stlmax : float , kwargs : dict ) Variable Type Description cell dict Unit cell. It must be a dictionary ... dictionary of type cell_g_type or cell_gls_type . It can be generated with the function set_crystal_cell . spg dict The space group. It ...

nat Labels of atoms in the unit cell. moment ndarray ; dtype= float32 , shape= nat Atomic moment of every atom of the unit cell. nat int Number of atoms in the unit cell. ndist int Number of distinct distances ... PyCrysFML08 Functions atm_cell_type is mostly used for distance-angle and bond-valence calculations. It holds the position and ...

Cartesian components of cell parameter a. b ndarray ; dtype= float32 , shape= 3 Cartesian components of cell parameter b. c ndarray ; dtype= float32 , shape= 3 Cartesian components of cell parameter c. caxes

betas : ndarray , cell : dict ) Variable Type Description beta ndarray ; dtype= float32 ; shape= 6 Beta values cell dict Unit cell. It must be a dictionary of type cell_g_type or cell_gls_type . It can ... can be generated with the function set_crystal_cell . r tuple The tuple returned by the function. r[0] : int , error code. If non-zero, an error ...

dtype= float32 ; shape= 6 B values cell dict Unit cell. It must be a dictionary of type cell_g_type or cell_gls_type . It can be generated with the function set_crystal_cell . r tuple The tuple returned by

axes of a given cell. function call r = get_twofold_axes ( cell : dict , tol : float ) Variable Type Description cell dict Unit cell. It must be a dictionary of type cell_g_type or cell_gls_type . It can ... can be generated with the function set_crystal_cell . tol float Angular tolerance in degrees. r tuple The tuple returned by the function. r[0] ...

two primitive cells. function call r = set_crystal_cell ( cella : dict , cellb : dict , kwargs : dict ) Variable Type Description cella dict Unit cell. Dictionary of type cell_g_type or cell_gls_type . It ... generated with the function set_crystal_cell . cellb dict Unit cell. Dictionary of type cell_g_type or cell_gls_type . It can be generated ...

the conventional cell are: in monoclinic lattices, the twofold axes is along b and the final cell is right-handed with a <= c and beta >= 90 degrees. function call r = get_conventional_cell ( twofold : dict ... List of PyCrysFML08 Dictionaries List of PyCrysFML08 Functions Use get_conventional_cell computes the conventional cell from the ...

m_u ( u : ndarray , cell : dict ) Variable Type Description u ndarray ; dtype= float32 ; shape= 6 U values cell dict Unit cell. It must be a dictionary of type cell_g_type or cell_gls_type . It can be ... be generated with the function set_crystal_cell . r tuple The tuple returned by the function. r[0] : int , error code. If non-zero, an error has ...

get_betas_from_biso ( biso : float , cell : dict ) Variable Type Description biso float B_iso parameter cell dict Unit cell. It must be a dictionary of type cell_g_type or cell_gls_type . It can be generated ... generated with the function set_crystal_cell . r tuple The tuple returned by the function. r[0] : int , error code. If non-zero, an error ...