---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::ZnO_sg186_ZincOxide.ncmat ---------------------------------------------------------------------------------------------------- Density : 5.66355 g/cm3, 0.0838047 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 50% O 50% Zn ---------------------------------------------------------------------------------------------------- Composition (by mass): 19.6562% O 80.3438% Zn ---------------------------------------------------------------------------------------------------- Atom data: O = O(cohSL=5.803fm cohXS=4.2317barn incXS=0.0008barn absXS=0.00019barn mass=15.9993u Z=8) Zn = Zn(cohSL=5.68fm cohXS=4.05421barn incXS=0.077barn absXS=1.11barn mass=65.3964u Z=30) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 40.6978u Absorption XS at 2200m/s : 0.555095 barn Free scattering XS : 3.87602 barn Scattering length density : 4.81165 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 186 Lattice spacings [Aa] : 3.2533 3.2533 5.2073 Lattice angles [deg] : 90 90 120 Unit cell volume [Aa^3] : 47.73 Atoms / unit cell : 4 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 4): 2 O atoms [T_Debye=627.946K, MSD=0.00758733Aa^2] 2 Zn atoms [T_Debye=284.087K, MSD=0.00829196Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: O 1/3 2/3 0.382 O 2/3 1/3 0.882 Zn 1/3 2/3 0 Zn 2/3 1/3 1/2 ---------------------------------------------------------------------------------------------------- Dynamic info for O (50%): type: S(alpha,beta) [from VDOS] VDOS Source: 2042 points VDOS E_max: 71.0288 meV Dynamic info for Zn (50%): type: S(alpha,beta) [from VDOS] VDOS Source: 2042 points VDOS E_max: 71.0288 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 0 0 2.81744 6 1.26757 0 0 2 2.60365 2 2.73962 1 0 1 2.47799 12 0.493804 1 0 2 1.91218 12 0.658412 2 -1 0 1.62665 6 4.68545 1 0 3 1.47782 12 2.75545 2 0 0 1.40872 6 1.12604 2 -1 2 1.37955 12 2.43387 2 0 1 1.35984 12 0.438871 0 0 4 1.30183 2 0.0347915 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------