---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::MgAl2O4_sg227_MAS.ncmat ---------------------------------------------------------------------------------------------------- Density : 3.58185 g/cm3, 0.106135 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 57.1429% O 14.2857% Mg 28.5714% Al ---------------------------------------------------------------------------------------------------- Composition (by mass): 44.9844% O 17.0843% Mg 37.9313% Al ---------------------------------------------------------------------------------------------------- Atom data: O = O(cohSL=5.803fm cohXS=4.2317barn incXS=0.0008barn absXS=0.00019barn mass=15.9993u Z=8) Mg = Mg(cohSL=5.375fm cohXS=3.6305barn incXS=0.08barn absXS=0.063barn mass=24.3051u Z=12) Al = Al(cohSL=3.449fm cohXS=1.49485barn incXS=0.0082barn absXS=0.231barn mass=26.9815u Z=13) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 20.3236u Absorption XS at 2200m/s : 0.0751086 barn Free scattering XS : 3.02793 barn Scattering length density : 5.38027 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 227 Lattice spacings [Aa] : 8.0806 8.0806 8.0806 Lattice angles [deg] : 90 90 90 Unit cell volume [Aa^3] : 527.632 Atoms / unit cell : 56 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 56): 32 O atoms [T_Debye=866.432K, MSD=0.00434807Aa^2] 8 Mg atoms [T_Debye=647.943K, MSD=0.00472256Aa^2] 16 Al atoms [T_Debye=706.198K, MSD=0.00365443Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: (suppressed due to their large number, increase verbosity to show) ---------------------------------------------------------------------------------------------------- Dynamic info for O (57.1429%): type: S(alpha,beta) [from VDOS] VDOS Source: 4868 points VDOS E_max: 98.0132 meV Dynamic info for Mg (14.2857%): type: S(alpha,beta) [from VDOS] VDOS Source: 2368 points VDOS E_max: 98.0321 meV Dynamic info for Al (28.5714%): type: S(alpha,beta) [from VDOS] VDOS Source: 2368 points VDOS E_max: 98.0321 meV ---------------------------------------------------------------------------------------------------- HKL info type: SymEqvGroup ---------------------------------------------------------------------------------------------------- HKL planes (d_lower = 0.2 Aa, d_upper = inf Aa): H K L d_hkl[Aa] Mult. FSquared[barn] 1 1 1 4.66534 8 3.44498 2 2 0 2.85692 12 21.965 3 1 1 2.43639 24 24.8745 2 2 2 2.33267 8 148.53 4 0 0 2.02015 6 343.733 3 3 1 1.85382 24 12.9337 4 2 2 1.64945 24 14.0544 5 1 1 1.55511 24 105.241 3 3 3 1.55511 8 0.126762 4 4 0 1.42846 12 654.923 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------