---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::Sr_sg225.ncmat ---------------------------------------------------------------------------------------------------- Density : 2.58332 g/cm3, 0.0177559 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 100% Sr ---------------------------------------------------------------------------------------------------- Composition (by mass): 100% Sr ---------------------------------------------------------------------------------------------------- Atom data: Sr = Sr(cohSL=7.02fm cohXS=6.19276barn incXS=0.06barn absXS=1.28barn mass=87.6166u Z=38) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 87.6166u Absorption XS at 2200m/s : 1.28 barn Free scattering XS : 6.11124 barn Scattering length density : 1.24646 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 225 Lattice spacings [Aa] : 6.0847 6.0847 6.0847 Lattice angles [deg] : 90 90 90 Unit cell volume [Aa^3] : 225.277 Atoms / unit cell : 4 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 4): 4 Sr atoms [T_Debye=131.693K, MSD=0.0282321Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: Sr 0 0 1/2 Sr 0 1/2 0 Sr 1/2 0 0 Sr 1/2 1/2 1/2 ---------------------------------------------------------------------------------------------------- Dynamic info for Sr (100%): type: S(alpha,beta) [from VDOS] VDOS Source: 190 points VDOS E_max: 13.1248 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 3.513 8 7.20397 2 0 0 3.04235 6 6.99034 2 2 0 2.15127 12 6.19729 3 1 1 1.83461 24 5.66213 2 2 2 1.7565 8 5.49422 4 0 0 1.52117 6 4.87091 3 3 1 1.39593 24 4.45029 4 2 0 1.36058 24 4.31831 4 2 2 1.24203 24 3.8284 5 1 1 1.171 24 3.49781 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------