Bond Order Parameters for Crystal Structure Quantification

Download source codes

bop.tar.gz

These source codes are the implementation of the algorithm introduced by the paper P. J. Steinhardt, D.R. Nelson, M. Ronchetti, Phys. Rev. B 28, 784 (1983) . If you use my source code to generate publishable results, please cite that paper as well as our paper corresponding to the source code Yanting Wang, S. Teitel, Christoph Dellago J. Chem. Phys. 122 214722-214738 (2005).

The bond order parameters can calculate either global average bond order parameters or local bond order parameters of a specified atom according to its nearest neighbors. There are examples of coloring icosahderal gold cluster atoms according to their local bond order parameters and 2D coloring of different layers.

3D bond order parameters for four typical structures

Geometry
Q4
Q6
W4
W6
fcc
0.19094
0.57452
-0.159317
-0.013161
hcp
0.09722
0.48476
0.134097
-0.012442
icosahedral
0
0.66332
0
-0.169754
liquid
0
0
0
0
13-atom fcc structure 13-atom hcp structure 13-atom icosahedral structure
configuration file configuration file configuration file

2D bond order parameters for fcc {100}, {110} and {111} facets