Basic Module

  1. Lattice, Structure, Molecule Module

from pymatgen.core import Lattice, Structure, Molecule
# Read a POSCAR and write to a CIF.
structure = Structure.from_file("POSCAR")
structure.to(filename="CsCl.cif")

# Read an xyz file and write to a Gaussian Input file.
methane = Molecule.from_file("methane.xyz")
methane.to(filename="methane.gjf")

  1. VASP and cif Module

from pymatgen.io.cif import CifParser
# read structure from cif file
parser = CifParser("mycif.cif")
structure = parser.get_structures()[0]
# read POSCAR file and write it to cif structure
from pymatgen.io.vasp import Poscar
from pymatgen.io.cif import CifWriter
p = Poscar.from_file('POSCAR')
w = CifWriter(p.structure)
w.write_file('mystructure.cif')