---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::Na4Si3Al3O12Cl_sg218_Sodalite.ncmat ---------------------------------------------------------------------------------------------------- Density : 2.29788 g/cm3, 0.0656779 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 52.1739% O 17.3913% Na 13.0435% Al 13.0435% Si 4.34783% Cl ---------------------------------------------------------------------------------------------------- Composition (by mass): 39.6182% O 18.9761% Na 16.7032% Al 17.3867% Si 7.31581% Cl ---------------------------------------------------------------------------------------------------- Atom data: O = O(cohSL=5.803fm cohXS=4.2317barn incXS=0.0008barn absXS=0.00019barn mass=15.9993u Z=8) Na = Na(cohSL=3.63fm cohXS=1.65586barn incXS=1.62barn absXS=0.53barn mass=22.9898u Z=11) Al = Al(cohSL=3.449fm cohXS=1.49485barn incXS=0.0082barn absXS=0.231barn mass=26.9815u Z=13) Si = Si(cohSL=4.1491fm cohXS=2.1633barn incXS=0.004barn absXS=0.171barn mass=28.0855u Z=14) Cl = Cl(cohSL=9.577fm cohXS=11.5257barn incXS=5.3barn absXS=33.5barn mass=35.4527u Z=17) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 21.0698u Absorption XS at 2200m/s : 1.60123 barn Free scattering XS : 3.61418 barn Scattering length density : 3.32751 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 218 Lattice spacings [Aa] : 8.88068 8.88068 8.88068 Lattice angles [deg] : 90 90 90 Unit cell volume [Aa^3] : 700.388 Atoms / unit cell : 46 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 46): 24 O atoms [T_Debye=472.816K, MSD=0.0127678Aa^2] 8 Na atoms [T_Debye=314.088K, MSD=0.0194033Aa^2] 6 Al atoms [T_Debye=470.253K, MSD=0.0076484Aa^2] 6 Si atoms [T_Debye=471.468K, MSD=0.00731235Aa^2] 2 Cl atoms [T_Debye=210.658K, MSD=0.0275031Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: (suppressed due to their large number, increase verbosity to show) ---------------------------------------------------------------------------------------------------- Dynamic info for O (52.1739%): type: S(alpha,beta) [from VDOS] VDOS Source: 10005 points VDOS E_max: 132.752 meV Dynamic info for Na (17.3913%): type: S(alpha,beta) [from VDOS] VDOS Source: 10005 points VDOS E_max: 132.752 meV Dynamic info for Al (13.0435%): type: S(alpha,beta) [from VDOS] VDOS Source: 10005 points VDOS E_max: 132.752 meV Dynamic info for Si (13.0435%): type: S(alpha,beta) [from VDOS] VDOS Source: 10005 points VDOS E_max: 132.752 meV Dynamic info for Cl (4.34783%): type: S(alpha,beta) [from VDOS] VDOS Source: 10005 points VDOS E_max: 132.752 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 0 6.27959 12 6.80211 2 0 0 4.44034 6 7.96101 2 1 0 3.97156 24 0.791812 2 1 1 3.62552 24 36.0857 2 2 0 3.13979 12 0.00830989 3 1 0 2.80832 24 0.631516 2 2 2 2.56363 8 63.0445 3 2 0 2.46306 24 0.0991343 3 2 1 2.37346 48 7.92163 4 0 0 2.22017 6 4.59715 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------