---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::Mg2SiO4_sg62_MagnesiumSilicate.ncmat ---------------------------------------------------------------------------------------------------- Density : 3.21948 g/cm3, 0.0964634 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 57.1429% O 28.5714% Mg 14.2857% Si ---------------------------------------------------------------------------------------------------- Composition (by mass): 45.4872% O 34.5505% Mg 19.9623% Si ---------------------------------------------------------------------------------------------------- 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) Si = Si(cohSL=4.1491fm cohXS=2.1633barn incXS=0.004barn absXS=0.171barn mass=28.0855u Z=14) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 20.099u Absorption XS at 2200m/s : 0.0425371 barn Free scattering XS : 3.40607 barn Scattering length density : 5.25189 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 62 Lattice spacings [Aa] : 10.2014 5.98348 4.75534 Lattice angles [deg] : 90 90 90 Unit cell volume [Aa^3] : 290.266 Atoms / unit cell : 28 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 28): 16 O atoms [T_Debye=743.611K, MSD=0.00563394Aa^2] 8 Mg atoms [T_Debye=581.153K, MSD=0.00574345Aa^2] 4 Si atoms [T_Debye=657.378K, MSD=0.00398316Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: O 0.0506 3/4 0.7204 O 0.0909 1/4 0.7627 O 0.1615 0.0366 0.2782 O 0.1615 0.4634 0.2782 O 0.3385 0.5366 0.7782 O 0.3385 0.9634 0.7782 O 0.4091 3/4 0.2627 O 0.4494 1/4 0.2204 O 0.5506 3/4 0.7796 O 0.5909 1/4 0.7373 O 0.6615 0.0366 0.2218 O 0.6615 0.4634 0.2218 O 0.8385 0.5366 0.7218 O 0.8385 0.9634 0.7218 O 0.9091 3/4 0.2373 O 0.9494 1/4 0.2796 Mg 0 0 0 Mg 0 1/2 0 Mg 0.2228 3/4 0.4914 Mg 0.2772 1/4 0.9914 Mg 1/2 0 1/2 Mg 1/2 1/2 1/2 Mg 0.7228 3/4 0.0086 Mg 0.7772 1/4 0.5086 Si 0.0937 1/4 0.426 Si 0.4063 3/4 0.926 Si 0.5937 1/4 0.074 Si 0.9063 3/4 0.574 ---------------------------------------------------------------------------------------------------- Dynamic info for O (57.1429%): type: S(alpha,beta) [from VDOS] VDOS Source: 3032 points VDOS E_max: 127.533 meV Dynamic info for Mg (28.5714%): type: S(alpha,beta) [from VDOS] VDOS Source: 3032 points VDOS E_max: 127.533 meV Dynamic info for Si (14.2857%): type: S(alpha,beta) [from VDOS] VDOS Source: 3032 points VDOS E_max: 127.533 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] 2 0 0 5.1007 2 2.3448 1 0 1 4.31007 4 0.018053 2 1 0 3.8817 4 6.14534 0 1 1 3.72282 4 2.6429 1 1 1 3.49723 8 1.8297 2 0 1 3.47822 4 1.83242 2 1 1 3.00707 8 0.637524 0 2 0 2.99174 2 4.50114 3 0 1 2.76603 4 15.7852 2 2 0 2.5806 4 1.25437 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------