##http://pymatgen.org/_static/Basic%20functionality.html import pymatgen as mg from pymatgen.io.aseio import AseAtomsAdaptor from pymatgen.symmetry.analyzer import SpacegroupAnalyzer #si = mg.Element("Si") #print("Atomic mass of Si is {}".format(si.atomic_mass)) #print("Si has a melting point of {}".format(si.melting_point)) #print("Ionic radii for Si: {}".format(si.ionic_radii)) ###################################################### structure = mg.Structure.from_file("POSCAR") finder = SpacegroupAnalyzer(structure) num = finder.get_spacegroup_number() print(num) ase_atoms = AseAtomsAdaptor().get_atoms(structure) import ase.io.vasp ase.io.vasp.write_vasp('ase_atoms', ase_atoms, direct=False)