---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::K_sg229.ncmat ---------------------------------------------------------------------------------------------------- Density : 0.898884 g/cm3, 0.0138451 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 100% K ---------------------------------------------------------------------------------------------------- Composition (by mass): 100% K ---------------------------------------------------------------------------------------------------- Atom data: K = K(cohSL=3.67fm cohXS=1.69255barn incXS=0.27barn absXS=2.1barn mass=39.0983u Z=19) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 39.0983u Absorption XS at 2200m/s : 2.1 barn Free scattering XS : 1.86508 barn Scattering length density : 0.508116 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 229 Lattice spacings [Aa] : 5.247 5.247 5.247 Lattice angles [deg] : 90 90 90 Unit cell volume [Aa^3] : 144.455 Atoms / unit cell : 2 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 2): 2 K atoms [T_Debye=91.7882K, MSD=0.129861Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: K 0 0 0 K 1/2 1/2 1/2 ---------------------------------------------------------------------------------------------------- Dynamic info for K (100%): type: S(alpha,beta) [from VDOS] VDOS Source: 2082 points VDOS E_max: 9.98778 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 0 3.71019 12 0.371233 2 0 0 2.6235 6 0.255801 2 1 1 2.14208 24 0.176261 2 2 0 1.85509 12 0.121454 3 1 0 1.65925 24 0.0836885 2 2 2 1.51468 8 0.0576661 3 2 1 1.40232 48 0.0397352 4 0 0 1.31175 6 0.0273798 4 1 1 1.23673 24 0.0188662 3 3 0 1.23673 12 0.0188662 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------