Visualization of clusters

icet
1

If I have created a ClusterSpace, is there a way to visualize all the clusters corresponding to a certain orbital in any given supercell?

from typing import List
from ase import Atoms
from ase.io import read as ase_read
from ase.db import connect

from icet import (ClusterSpace, StructureContainer)

# 1. 
## 1.1. Parameters
primitive_structure_path: str = "./POSCAR"

## 1.2. Requisites
primitive_structure: Atoms = ase_read(primitive_structure_path)
cutoffs: List[float] = [10.0, 8.0, 6.0]
chemical_symbols: List[List[str]] = [["Re", "Ta"],
                                     ["S"],
                                     ["S"]]
cluster_space: ClusterSpace = ClusterSpace(structure=primitive_structure,
                                           cutoffs=cutoffs,
                                           chemical_symbols=chemical_symbols)

print(cluster_space.orbit_list[5])

Output:

Order: 3
Multiplicity: 1
Radius: 2.0168
Representative cluster:
        Site: 0,        Offset:  -1  0  0,      Position:  -3.49   0.00  11.69
        Site: 0,        Offset:   0  0  0,      Position:   0.00   0.00  11.69
        Site: 0,        Offset:   0  1  0,      Position:  -1.75   3.03  11.69
2

I dont think icet has this functionality, but as you can see you can see from the print there is information which atoms are a part of the cluster.

3

Ok, thanks for your help!:smile: