---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::C_sg227_Diamond.ncmat ---------------------------------------------------------------------------------------------------- Density : 3.51631 g/cm3, 0.176302 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 100% C ---------------------------------------------------------------------------------------------------- Composition (by mass): 100% C ---------------------------------------------------------------------------------------------------- Atom data: C = C(cohSL=6.646fm cohXS=5.55048barn incXS=0.001barn absXS=0.0035barn mass=12.011u Z=6) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 12.011u Absorption XS at 2200m/s : 0.0035 barn Free scattering XS : 4.72463 barn Scattering length density : 11.717 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 227 Lattice spacings [Aa] : 3.56679 3.56679 3.56679 Lattice angles [deg] : 90 90 90 Unit cell volume [Aa^3] : 45.3767 Atoms / unit cell : 8 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 8): 8 C atoms [T_Debye=1929.63K, MSD=0.00180659Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: C 0 0 0 C 0 1/2 1/2 C 1/4 1/4 1/4 C 1/4 3/4 3/4 C 1/2 0 1/2 C 1/2 1/2 0 C 3/4 1/4 3/4 C 3/4 3/4 1/4 ---------------------------------------------------------------------------------------------------- Dynamic info for C (100%): type: S(alpha,beta) [from VDOS] VDOS Source: 260 points VDOS E_max: 168.313 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 2.05929 8 13.8985 2 2 0 1.26105 12 27.0286 3 1 1 1.07543 24 13.2889 4 0 0 0.891698 6 25.8431 3 3 1 0.818278 24 12.7061 4 2 2 0.728068 24 24.7097 5 1 1 0.686429 24 12.1488 3 3 3 0.686429 8 12.1488 4 4 0 0.630525 12 23.626 5 3 1 0.602898 48 11.616 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------