CFML_Symmetry_Tables

This module provides tabulated data on crystallographic symmetry.

Tables

shubnikov_info

• Description: Tabulated data for Shubnikov groups.

• Entry type: Dictionary of type shub_spgr_info_type.

• Dimension: (1651)

See table. Table rows are extracted with the function get_shubnikov_info.

spgr_info

• Description: Tabulated data for the 230 crystallographic space groups.

• Entry type: Dictionary of type spgr_info_type.

• Dimension: (612)

See table. Table rows are extracted with the function get_spgr_info.

Dictionaries

shub_spgr_info_type

Keys and types:

• bns (str): BNS symbol.

• generators (str): string with generators of the UNI symbol.

• id_bns (str): id number of BNS.

• id_og (str): id number of OG.

• mhall (str): magnetic Hall symbol.

• og (str): OGsymbol.

• std (str): proposed standard symbol (UNI) symbol.

spgr_info_type

Keys and types:

• asu (ndarray, dim=(6), type=int32): asymmetric unit * 24.

• hall (str): Hall symbol.

• hm (str): Hermann-Mauguin symbol.

• inf_extra (str): extra information.

• laue (str): Laue group.

• n (str): space group number.

• pg (str): point group.

Functions

get_shubnikov_info(r)

Returns the row r of the table shubnikov_info.

Parameters:

r (int) – row

Returns:

tabulated data of a shubnikov group

Return type:

dict. See shub_spgr_info_type.

>>> from pycrysfml import cfml_symmetry_tables
>>> row = cfml_symmetry_tables.get_shubnikov_info(1000)
>>> for k in row:
...   print(f'{k :>10}: {row[k]}')
...
    id_bns: 123.340
       bns: P4/mmm1'
     id_og: 123.2.1000
        og: P4/mmm1'
       std: P4/mmm.1'
     mhall: -P 4 2 1'
generators: -y,x,z,1;x,y,-z,1;-x,y,z,1;y,x,z,1;x,y,z,-1

get_spgr_info(r)

Returns the row r of the table spgr_info.

Parameters:

r (int) – row

Returns:

tabulated data of a crystallographic space group

Return type:

dict. See spgr_info_type.

>>> from pycrysfml import cfml_symmetry_tables
>>> row = cfml_symmetry_tables.get_spgr_info(100)
>>> for k in row:
...   print(f'{k :>10}: {row[k]}')
...
         n: 12
        hm: A 2/M
      hall: -A 2y
      laue: 2
        pg: 5
       asu: [ 0  0  0 12  6 24]
 inf_extra: b2