---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::Ag_sg225.ncmat ---------------------------------------------------------------------------------------------------- Density : 10.5013 g/cm3, 0.0586275 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 100% Ag ---------------------------------------------------------------------------------------------------- Composition (by mass): 100% Ag ---------------------------------------------------------------------------------------------------- Atom data: Ag = Ag(cohSL=5.922fm cohXS=4.40704barn incXS=0.58barn absXS=63.3barn mass=107.868u Z=47) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 107.868u Absorption XS at 2200m/s : 63.3 barn Free scattering XS : 4.89506 barn Scattering length density : 3.47192 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 225 Lattice spacings [Aa] : 4.0862 4.0862 4.0862 Lattice angles [deg] : 90 90 90 Unit cell volume [Aa^3] : 68.2274 Atoms / unit cell : 4 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 4): 4 Ag atoms [T_Debye=191.642K, MSD=0.0108958Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: Ag 0 0 0 Ag 0 1/2 1/2 Ag 1/2 0 1/2 Ag 1/2 1/2 0 ---------------------------------------------------------------------------------------------------- Dynamic info for Ag (100%): type: S(alpha,beta) [from VDOS] VDOS Source: 229 points VDOS E_max: 20.2953 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 1 2.35917 8 5.19388 2 0 0 2.0431 6 5.06179 2 2 0 1.44469 12 4.56615 3 1 1 1.23204 24 4.22655 2 2 2 1.17958 8 4.11905 4 0 0 1.02155 6 3.71573 3 3 1 0.937439 24 3.43938 4 2 0 0.913702 24 3.3519 4 2 2 0.834092 24 3.0237 5 1 1 0.78639 24 2.79881 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------