Figure 1
Pairwise cluster alignment for Cu-centered and Zr-centered clusters extracted from GA found Cu-Zr crystal structures.
(a) The similarity matrix for the Cu-centered clusters. The matrix elements indicate the alignment score between two clusters. Smaller scores indicate higher similarity. The white dashed lines enclose a clique, that is, a submatrix whose matrix elements are all smaller than the cut-off value of 0.12. The right panel shows the icosahedral motif established by superposing the similar clusters, each pre-aligned against a fixed member of the same clique and plotting an isosurface of high atomic density (see Methods) in the 3D space. Green and orange represent Cu and Zr atoms, respectively. (b) The similarity matrix for the Zr-centered clusters established in the same way as described in (a). The right panel is the superposed motif of similar clusters within the white dashed line, which gives a Frank-Kasper Z16 polyhedron.
