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Figure 4
ELF computed for the fcc-Ca structure at a volume reduction of 6.3% (a = 5.408 Å), which is the volume of the fluorite CaF2 structure. This figure shows the presence of ELFs (isovalue of 0.5) at (¼, ¼, ¼), just at the centre of the tetrahedra occupied by the F atoms. Compare with the results obtained for CaO in Fig. 2[link](b). Blue spheres represent Ca atoms.

ISSN: 2052-5206
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