Diffraction calculator of 3D-cubic lattices.

Enter the number of shells in the 3D-square unit cell, the shape of each shell (spherical or cubical), their radii r and their electron densities c, the type (P/F/I) and lattice spacing d (a=b=c) of the cubic space group (P221/F225/I229). The radius r in case of a cube is the radius of the inscribed sphere. The radii should be increasing from 1 to 10 and intersecting of cubes and spheres should be avoided. The diffraction peaks up to hkl-max ((h*h+k*k+l*l) < 400) of the cubic lattice will be calculated. The values are listed as h, k, l, h*h+k*k+l*l, multiplicity and y-data (scattering amplitudes Fhkl). These diffraction peaks are plotted either as amplitudes F(q) or as intensities I(q) with a chosen FWHM-value. Optionally the intensities I(q) can be multiplied by the multiplicities of the respective peaks (*M) and further also be divided by hkl^2 (Lorentzfactor, /x**2). Units are arbitrary (A or nm) and can be copied and pasted from the window into any text-file for further processing and graphical displaying. The electron density will then be recalculated from the calculated diffraction peaks and plotted for Nr points (2D) from the center of the symmetric unit cell for n x n cell units at the lattice rz-slice in the perpendicular z-direction (0 < rz < d). For a version where 5 equidistant z-slices are calculated and plotted see here. F(0) will also be calculated and used in the electron density calculations (for proper scaling and offset of the electron density).