Electron density calculator for the 3D-cubic lattice Pm-3n (Q223)

This Javascript calculates the 3D electron density distribution rho(r) of a cubic Q223 lattice from scattering data. Enter the number of peaks (from 1/1/0 up to the 10th reflection = 4/0/0) and the value of the 3D-lattice spacing (d). Enter the peak intensities I(q) or peak amplitudes F(q) and their signs of the scattering amplitudes (+ or -). Select the corrections already applied to the input data: 'none' means no corrections, LC means Lorentz correction (multiplied by q*q) and MC means multiplicity correction (divided by the multiplicities) have already been applied. F(q) have to be entered both LC and MC corrected. 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 223 the rx-ry, rx-rz and ry-rz planes are symmetry equivalent. 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 10 9 8 7 6 5 4 3 2 1 d Nr rmax I(0) + - I(1/1/0) + - I(2/0/0) + - I(2/1/0) + - I(2/1/1) + - I(2/2/0) + - I(3/1/0) + - I(2/2/2) + - I(3/2/0) + - I(3/2/1) + - I(4/0/0) + - rz f

 data: I(q) correction: none I(q) correction: LC I(q) correction: LC+MC F(q) correction: LC+MC colorscale: Jet Hot Rainbow Earth Electric Viridis Cividis Portland Blackbody Picnic RdBu YlGnBu YlOrRd Bluered Greys Blues Reds Greens 2D-plot: heatmap heatmap-GL contour contour+heatmap contourlines 3D-plot: surface surface+contour

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