vaspparser.vasp.structure.write_poscar

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vaspparser.vasp.structure.write_poscar#

vaspparser.vasp.structure.write_poscar(structure: Atoms, filename: str = 'POSCAR', write_species: bool = True, cartesian: bool = True) → None[source]#

Writes a POSCAR type file from a structure object

Parameters:

  • structure (pyiron.atomistics.structure.atoms.Atoms) – The structure instance to be written to the POSCAR format

  • filename (str) – Output filename

  • write_species (bool) – True if the species should be written to the file

  • cartesian (bool) – True if the positions are written in Cartesian coordinates

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