spglib_silicon_crystal_space_group_symmetry_analysis.py

1import spglib
2import numpy as np
3
4# Structure of Silicon (diamond structure)
5lattice = [[0, 2.715, 2.715],
6           [2.715, 0, 2.715],
7           [2.715, 2.715, 0]]
8positions = [[0, 0, 0],
9             [0.25, 0.25, 0.25]]
10numbers = [14, 14]
11cell = (lattice, positions, numbers)
12
13# Get space group information
14spacegroup = spglib.get_spacegroup(cell, symprec=1e-5)
15print(f"Space group: {spacegroup}")
16
17# Get detailed dataset
18dataset = spglib.get_symmetry_dataset(cell)
19print(f"International symbol: {dataset['international']}")
20print(f"Space group number: {dataset['number']}")