Diffraction calculator of 3D-cubic lattices x, y, 5 z-layers.

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 multiplied by a scaling factor f (scattering amplitudes Fhkl). 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, x-y) from the center of the symmetric unit cell for n x n cell units at 5 lattice z-planes, starting at the r=rz separated by the equidistant widths w (rz < z < rz+5*w)). F(0) will also be calculated and used in the electron density calculations.