radtools.dump_poscar

radtools.dump_poscar(crystal_like, file_object='POSCAR', comment: str = None, decimals=8, mode: str = 'Direct')

Write Crystal-like object to the POSCAR file.

Parameters:

crystal_like: any

Object to be written. It has to have .cell and .atoms attributes. cell has to be a 3x3 array-like object, atoms has to be a list of Atom objects.

file_object: str of file-like object, optional

File to be written. If str, then file is opened with the given name. Otherwise it has to have .write() method.

comment: str, optional

Comment to be written in the first line of the file. Has to be a single line. All new lines are replaced with spaces.

decimals: int, default 8

Number of decimals to be written.

mode: str, default "Direct"

Mode of the coordinates to be written. Can be "Direct" or "Cartesian".