Query to get vasp input


#1

Suppose I have name and space group number, I can query to get cif of the material, for example:

from pymatgen import MPRester
m = MPRester(‘xxxxxxxx’)
c = m.query(criteria={‘pretty_formula’: ‘LiZnN’,
‘spacegroup.number’:216},
properties=[‘cif’])

Then how can I get the vasp input for this record? Or, at least, transform the gif to POSCAR?


#2

You can use pymatgen to translate among structure formats. You can also request inputs directly.

from pymatgen import MPRester
from pymatgen import Structure

mpr = MPRester()

docs = mpr.query(
    criteria={"pretty_formula": "LiZnN", "spacegroup.number": 216},
    properties=["cif", "input.incar", "input.kpoints"])

poscar = Structure.from_str(docs[0]["cif"], fmt="cif").to(fmt="poscar")
incar = docs[0]["input.incar"]
kpoints = docs[0]["input.kpoints"]