Electron density calculator for the 3D-cubic lattics Pm-3m (221), Fm-3m (225) and Im-3m (229)

This Javascript calculates the 3D electron density distribution rho(r) of a cubic lattices of space group 221, 225 and 229 from diffraction data. Enter the number of peaks (note: the hkl-reflections are listed for 221/225/229 and some are doublets!) and the value of the 3D-lattice spacing (d 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 (rz=0 means the 1/0/0 = 0/1/0 = 0/0/1 hkl-plane and rz=d/2 means the slice pararallel to the 1/0/0 plane through the center of the unit cell). The electron density, multiplied by a constant (f) will be calculated. If f=0 then the electron density is divided by the volume of the unit cell. Note that for the cubic spacegroups 221/225/229 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 for space group 229 click here. For 2*Nr points rho(r) at rz from -rmax = -rx = -ry to rmax = +rx = +ry will be calculated with the origin of the unit cell located at rx=ry=0. 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 12 11 10 9 8 7 6 5 4 3 2 1 d Nr rmax 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) + - I(300/422/330) + - I(310/333/411) + - I(311/511/420) + - I(222/440/332) + - rz f

 space group: 221 225 229 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