5.32.2. io.xyz.write_xyz

eminus.io.xyz.write_xyz(obj, filename, fods=None, elec_symbols=('X', 'He'), trajectory=False)[source]

Generate XYZ files from atoms objects.

File format definition: https://open-babel.readthedocs.io/en/latest/FileFormats/XYZ_cartesian_coordinates_format.html

Parameters:

  • obj – Atoms or SCF object.

  • filename – XYZ output file path/name.

Keyword Arguments:

  • fods – FOD coordinates to write.

  • elec_symbols – Identifier for up and down FODs.

  • trajectory – Allow appending to a file to create trajectories.