---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::BaO_sg225_BariumOxide.ncmat ---------------------------------------------------------------------------------------------------- Density : 6.04505 g/cm3, 0.0474859 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 50% O 50% Ba ---------------------------------------------------------------------------------------------------- Composition (by mass): 10.4348% O 89.5652% Ba ---------------------------------------------------------------------------------------------------- Atom data: O = O(cohSL=5.803fm cohXS=4.2317barn incXS=0.0008barn absXS=0.00019barn mass=15.9993u Z=8) Ba = Ba(cohSL=5.07fm cohXS=3.23017barn incXS=0.15barn absXS=1.1barn mass=137.327u Z=56) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 76.663u Absorption XS at 2200m/s : 0.550095 barn Free scattering XS : 3.53821 barn Scattering length density : 2.58157 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 225 Lattice spacings [Aa] : 5.523 5.523 5.523 Lattice angles [deg] : 90 90 90 Unit cell volume [Aa^3] : 168.471 Atoms / unit cell : 8 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 8): 4 O atoms [T_Debye=447.776K, MSD=0.0141412Aa^2] 4 Ba atoms [T_Debye=171.638K, MSD=0.0106452Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: O 0 0 1/2 O 0 1/2 0 O 1/2 0 0 O 1/2 1/2 1/2 Ba 0 0 0 Ba 0 1/2 1/2 Ba 1/2 0 1/2 Ba 1/2 1/2 0 ---------------------------------------------------------------------------------------------------- Dynamic info for O (50%): type: S(alpha,beta) [from VDOS] VDOS Source: 2054 points VDOS E_max: 48.0192 meV Dynamic info for Ba (50%): type: S(alpha,beta) [from VDOS] VDOS Source: 2054 points VDOS E_max: 48.0192 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 3.18871 8 0.073888 2 0 0 2.7615 6 17.7296 2 2 0 1.95268 12 16.6187 3 1 1 1.66525 24 0.0479238 2 2 2 1.59435 8 15.578 4 0 0 1.38075 6 14.6031 3 3 1 1.26706 24 0.0294293 4 2 0 1.23498 24 13.6898 4 2 2 1.12738 24 12.8341 5 1 1 1.0629 24 0.0167027 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------