Electron density calculator for the 3D-cubic lattices (Q221, Q225, Q229)

This Javascript calculates the 3D electron density distribution rho(r) of three cubic lattices from diffraction data. Enter the number of peaks (note: the hkl-reflections are listed for 221/225/229) and the value of the cubic lattice spacing (a=b=c or length of the unit cell). Enter the peak intensities I(q) or peak amplitudes F(q) and their signs of the scattering amplitudes (+ or -). Select the space group and 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 (z-position of the first layer) and the width to the next z-layer and the number of unit cells (n x n). 5 equidistant slices of the electron density in the z-direction (parallel to the rx-ry plane) will be calculated (5 stacked 3D-plots). Note: rz = 0 means the 1/0/0 = 0/1/0 = 0/0/1 hkl-plane and rz = a/2 means the slice pararallel to the 1/0/0 plane through the center of the unit cell. Also the 2D heatmap plots for the 5 e-density slices at rz are displayed. For 2*Nr points the electron density rho(r) - multiplied by a factor f (if f = 0 then the electron density is divided by the volume of the unit cell) - for 5 layers in the z direction for n x n unit cells will be calculated. If the calculation takes too long (on a slow computer) decrease Nr. The color-scaling for the e-density data can be adjusted by entering the zmin and zmax levels (applies to all 5 slices). In case zmax <= zmin an autoscaling for each of the 5 slices is done. The values are listed/plotted in rho(r) vs rx, ry, rz 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 a=b=c: Nr: units n x n: I(000) + - I(100/111/110) + - I(110/200/200) + - I(111/220/211) + - I(200/311/220) + - I(210/222/310) + - I(211/400/222) + - I(220/331/321) + - I(221/420/400) + - z: width:

 space group: 221 225 229 data / correction: I(q) / none I(q) / LC I(q) / LC+MC F(q) / LC+MC colorscale: Jet Hot Rainbow Earth Electric Viridis Cividis Portland Blackbody Picnic RdBu YlGnBu YlOrRd Bluered Greys Blues Reds Greens colorscale/background: normal/white reverse/white normal/black reverse/black 2D-plot: heatmap heatmap-GL heatmap-smooth contour contour+heatmap contourlines scaling f: zmin: zmax:

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