Structure

PyProcar provides a data class to manage the structure information of the DFT calculation, known as the Structure class. This class takes atoms, cartesian_coordinates, fractional_coordinates, lattice, rotations as arguments.

Accessing Structure Information

The Structure object (referred to as “structure”) can be accessed through the main io.Parser class:

import pyprocar

parser = pyprocar.io.Parser(code = 'vasp', dir=path_to_calculation)

structure = parser.structure

Using the structure object, you can access various information related to the structure:

structure.volume
structure.density
structure.a
structure.b
structure.c
structure.alpha
structure.beta
structure.gamma
structure.nspecies
structure.natoms
structure.atomic_numbers
structure.reciprocal_lattice
structure.lattice_corners
structure.cell_convex_hull


structure.get_space_group_number()
structure.get_space_group_international()
structure.get_wyckoff_positions()
structure.get_spglib_symmetry_dataset()