---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::NaCl_sg225_SodiumChloride.ncmat ---------------------------------------------------------------------------------------------------- Density : 2.1636 g/cm3, 0.0445892 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 50% Na 50% Cl ---------------------------------------------------------------------------------------------------- Composition (by mass): 39.3374% Na 60.6626% Cl ---------------------------------------------------------------------------------------------------- Atom data: Na = Na(cohSL=3.63fm cohXS=1.65586barn incXS=1.62barn absXS=0.53barn mass=22.9898u Z=11) Cl = Cl(cohSL=9.577fm cohXS=11.5257barn incXS=5.3barn absXS=33.5barn mass=35.4527u Z=17) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 29.2213u Absorption XS at 2200m/s : 17.015 barn Free scattering XS : 9.45698 barn Scattering length density : 2.94445 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 225 Lattice spacings [Aa] : 5.6401 5.6401 5.6401 Lattice angles [deg] : 90 90 90 Unit cell volume [Aa^3] : 179.416 Atoms / unit cell : 8 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 8): 4 Na atoms [T_Debye=282.479K, MSD=0.0238497Aa^2] 4 Cl atoms [T_Debye=246.216K, MSD=0.0202357Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: Na 0 0 0 Na 0 1/2 1/2 Na 1/2 0 1/2 Na 1/2 1/2 0 Cl 0 0 1/2 Cl 0 1/2 0 Cl 1/2 0 0 Cl 1/2 1/2 1/2 ---------------------------------------------------------------------------------------------------- Dynamic info for Na (50%): type: S(alpha,beta) [from VDOS] VDOS Source: 2884 points VDOS E_max: 29.0663 meV Dynamic info for Cl (50%): type: S(alpha,beta) [from VDOS] VDOS Source: 4935 points VDOS E_max: 29.1092 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 3.25631 8 5.29107 2 0 0 2.82005 6 25.117 2 2 0 1.99408 12 22.6058 3 1 1 1.70055 24 4.42147 2 2 2 1.62816 8 20.3464 4 0 0 1.41003 6 18.3134 3 3 1 1.29393 24 3.69258 4 2 0 1.26116 24 16.484 4 2 2 1.15128 24 14.8378 5 1 1 1.08544 24 3.08207 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------