---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::MgO2H2_sg164_MagnesiumHydroxide.ncmat ---------------------------------------------------------------------------------------------------- Density : 2.36283 g/cm3, 0.121994 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 40% H 40% O 20% Mg ---------------------------------------------------------------------------------------------------- Composition (by mass): 3.45673% H 54.8677% O 41.6756% Mg ---------------------------------------------------------------------------------------------------- Atom data: H = H(cohSL=-3.739fm cohXS=1.75679barn incXS=80.26barn absXS=0.3326barn mass=1.00798u Z=1) 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) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 11.6639u Absorption XS at 2200m/s : 0.145716 barn Free scattering XS : 10.3784 barn Scattering length density : 2.31862 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 164 Lattice spacings [Aa] : 3.14979 3.14979 4.7702 Lattice angles [deg] : 90 90 120 Unit cell volume [Aa^3] : 40.9855 Atoms / unit cell : 5 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 5): 2 H atoms [T_Debye=908.748K, MSD=0.0637972Aa^2] 2 O atoms [T_Debye=534.293K, MSD=0.0101753Aa^2] 1 Mg atom [T_Debye=444.667K, MSD=0.00943176Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: H 1/3 2/3 0.413 H 2/3 1/3 0.587 O 1/3 2/3 0.2203 O 2/3 1/3 0.7797 Mg 0 0 0 ---------------------------------------------------------------------------------------------------- Dynamic info for H (40%): type: S(alpha,beta) [from VDOS] VDOS Source: 2282 points VDOS E_max: 467.183 meV Dynamic info for O (40%): type: S(alpha,beta) [from VDOS] VDOS Source: 2282 points VDOS E_max: 467.183 meV Dynamic info for Mg (20%): type: S(alpha,beta) [from VDOS] VDOS Source: 2282 points VDOS E_max: 467.183 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] 0 0 1 4.7702 2 1.82517 1 0 0 2.7278 6 0.0756572 0 0 2 2.3851 2 0.637513 1 0 -1 2.36797 6 0.71384 1 0 1 2.36797 6 0.273606 1 0 -2 1.79553 6 3.47768 1 0 2 1.79553 6 0.158242 0 0 3 1.59007 2 0.0102622 2 -1 0 1.57489 6 1.25189 2 -1 1 1.4955 12 1.11342 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------