FIG. 3. (a) Starting tetrahedral interstitial position with 2
Ni and 2 Ti atoms as the nearest neighbors relaxes into (b)
octahedral-like non-symmetrical environment with 2 Ni and
4 Ti atoms. (c) Octahedral interstitial position with 2 Ni and
4 Ti nearest neighbors. The interstitial atom is visualized by
the small orange sphere.