Published data containing cohesive energies of elemental boron structures. This web site is broken into several sections, each relating to a table in our paper. UNDER CONSTRUCTION!!! DATA BEING FORMATTED AS TIME PERMITS.
|Optimized models||(Table I)|
|Convergence studies||(NA, Table II)|
|Alternate potentials||(NA, Table III)|
|hR111 models||(Table IV)|
|hR141 models||(NA, Table V)|
|Hexagonal unit cell models||(Table VI)|
|2x1x1 supercell models||(Table VII)|
Note on coordinate file conventions: Our standard format contains the three lattice vectors (a,b,c) on consecutive lines. The following line contains the number of atomic sites to follow. Atomic sites are given in direct coordinates. For example direct coordinates (x,y,z) correspond to spatial location (x*a+y*b+z*c). Following the direct coordinates on each line are an atomic number Z (e.g. 0=vacancy, 5=boron atom) then additional comments including orbit numbers.