Fig. 4 | npj Computational Materials

Fig. 4

From: Revealing and exploiting hierarchical material structure through complex atomic networks

Fig. 4

The structure of γ-B28 (Pnnm unit cell) and its modular decompositions. The most parsimonious decomposition, which minimises the amount of information I (normalised here by the maximum value of 3N − 6) required to describe the crystal structure, occurs for values around w s  = 1.0 and d * = 2.0 Å. This decomposition consists of two identical modules of fourteen atoms with dihedral symmetry (D2h ), which in turn are each composed of an icosahedron with two adjoining atoms, one on either side. For the purposes of comparison we also show a less efficient decomposition, with C s symmetry

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