---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::Nb_sg229.ncmat ---------------------------------------------------------------------------------------------------- Density : 8.58272 g/cm3, 0.0556327 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 100% Nb ---------------------------------------------------------------------------------------------------- Composition (by mass): 100% Nb ---------------------------------------------------------------------------------------------------- Atom data: Nb = Nb(cohSL=7.054fm cohXS=6.25289barn incXS=0.0024barn absXS=1.15barn mass=92.9064u Z=41) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 92.9064u Absorption XS at 2200m/s : 1.15 barn Free scattering XS : 6.12165 barn Scattering length density : 3.92433 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 229 Lattice spacings [Aa] : 3.3004 3.3004 3.3004 Lattice angles [deg] : 90 90 90 Unit cell volume [Aa^3] : 35.9501 Atoms / unit cell : 2 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 2): 2 Nb atoms [T_Debye=265.831K, MSD=0.00664513Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: Nb 0 0 0 Nb 1/2 1/2 1/2 ---------------------------------------------------------------------------------------------------- Dynamic info for Nb (100%): type: S(alpha,beta) [from VDOS] VDOS Source: 127 points VDOS E_max: 26.8818 meV ---------------------------------------------------------------------------------------------------- HKL info type: SymEqvGroup ---------------------------------------------------------------------------------------------------- HKL planes (d_lower = 0.1 Aa, d_upper = inf Aa): H K L d_hkl[Aa] Mult. FSquared[barn] 1 1 0 2.33374 12 1.89676 2 0 0 1.6502 6 1.80756 2 1 1 1.34738 24 1.72256 2 2 0 1.16687 12 1.64155 3 1 0 1.04368 24 1.56435 2 2 2 0.952743 8 1.49079 3 2 1 0.882069 48 1.42068 4 0 0 0.8251 6 1.35387 4 1 1 0.777912 24 1.2902 3 3 0 0.777912 12 1.2902 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------