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cif_find_symmetry() cif_find_symmetry()

NAME

cif_find_symmetry - Find the symmetry of the atoms in the unit cell of a CIF crystal structure. In order to obtain correct results most of the time, all atoms of the unit cell should be present in the input. This can be achieved by using cif_p1 or similar programs.

SYNOPSIS

cif_find_symmetry --options input1.cif input*.cif

DESCRIPTION

Find the symmetry of the atoms in the unit cell of a CIF crystal structure. In order to obtain correct results most of the time, all atoms of the unit cell should be present in the input. This can be achieved by using cif_p1 or similar programs.

OPTIONS

--precision 1e-5,

--symmetry-precision 1e-5 Tolerance of distance between atomic positions and between lengths of lattice vectors to be tolerated in the symmetry finding (default 1e-5).

--use-spglib Use spglib for symmetry search. Currently, spglib is the only implemented method.

-F, --float-format "%.12g" Specify format to print out floating point numbers.

--dump-symmetry-dataset Suppress regular output and dump symmetry data structure, as returned from spglib.

--dont-dump-symmetry-dataset,

--no-dump-symmetry-dataset Produce regular output.

--use-perl-parser Use Perl parser for CIF parsing.

--use-c-parser Use Perl & C parser for CIF parsing (default).

--help, --usage Output a short usage message (this message) and exit.

--version Output version information and exit.

REPORTING BUGS

Report cif_find_symmetry bugs using e-mail: cod-bugs@ibt.lt