Electron density calculator for the 3D-cubic lattice Im3m (Q229)

This Javascript calculates the 3D electron density distribution rho(r) of a cubic Im3m lattice from scattering data. Enter the number of peaks (from 1/1/0 up to the 8th reflection = 4/0/0) and the value of the 3D-lattice spacing (d). Enter the peak intensities (>= 0 as obtained with a 1D-detector in transmission mode) and select the signs of the scattering amplitudes (+ or -). The intensity values will be multiplicity- and Lorentz-corrected. If 'F' is selected for the signs of the intensities, the entered values are assumed to be already the scattering amplitudes (corrected and with signs!). Optionally also I(0) or F(0) as a constant offset can be entered. Enter the value for rz (0 < rz < d/2, rz=0: means center of the unit cell) where the slice of the electron density (parallel to the rx-ry plane), multiplied by a constant factor f should be calculated. If f=0 then the electron density is divided my the volume of the unit cell. Note that for the cubic spacegroup 229 the rx-ry, rx-rz and ry-rz planes are symmetry equivalent. For the calculation/plotting of 5 equidistant slices between rz and rz+d/2 click here. For 2*Nr points rho(r) at rz from -rmax = -rx = -ry to rmax = rx = ry will be calculated. If the calculation takes too long (on a slow computer) decrease Nr. The values are listed/plotted in rho(r) vs rx, ry in arbitrary units and can be copied and pasted from the window into any text-file for further processing and graphical displaying.

Input rho (rx, ry) at rz
 peaks 8 7 6 5 4 3 2 1 d Nr rmax I(0) + - F I(1/1/0) + - F I(2/0/0) + - F I(2/1/1) + - F I(2/2/0) + - F I(3/1/0) + - F I(2/2/2) + - F I(3/2/1) + - F I(4/0/0) + - F rz f

Author: M.Kriechbaum, TU-Graz (2018), e-mail: manfred.kriechbaum@tugraz.at