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classmethod XYZWriter.write(fname=None, outpath=None, fpath=None, structure=None, atoms=None, comment_line=None, **kwargs)[source][source]

Write structure data to file.


fname : str, optional

Output file name.

outpath : str, optional

Output file path.

fpath : str, optional

Full path (directory path + file name) to output data file.

atoms : Atoms

An Atoms instance.

comment_line : str, optional

A string written to the first line of xyz file. If None, then it is set to the full path of the output xyz file.