Download source codes

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) . They 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

13-atom fcc structure	13-atom hcp structure	13-atom icosahedral structure
configuration file	configuration file	configuration file

• {100}

  Atoms Q4 Q6 W4 W6 Golden 0.829156 0.586302 0.124971 -0.00721467 Green 1 1 0.134097 -0.0930595

• {110}

  Atoms Q4 Q6 W4 W6 Golden 1 1 0.134097 -0.0930595

• {111}

  Atoms Q4 Q6 W4 W6 Golden 0.375 0.740829 0.134097 -0.0462606 Green 0.440835 0.759623 0.125057 -0.0559095

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bond order parameters for ideal Mackay Icosahedra

The bond order parameters of ideal Mackay icosahedra are shown in the table below.

Geometry	Q4	Q6	W4	W6
Bulk	0	0.199608	+/-0.159317	-0.169754
Surface	0	0.207289	+/-0.159317	0.169754

Details are on the page April 28 2004.

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