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 (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 '0' is selected for the signs of the intensities, the entered values are assumed to be already the scattering amplitudes (corrected and with signs!). Enter the value for rz (0 < rz < d/2) where 5 equidistant slices of the electron density (parallel to the rx-ry plane) between rz and rz+d/2 should be calculated (5 stacked 3D-plots). Also the 2D heatmap for the e-density at rz is displayed. 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, 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
d
Nr
r
max
c(1)
+
-
0
c(2)
+
-
0
c(3)
+
-
0
c(4)
+
-
0
c(5)
+
-
0
c(6)
+
-
0
c(7)
+
-
0
c(8)
+
-
0
rz
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
Author:
M.Kriechbaum
, TU-Graz (2018), e-mail:
manfred.kriechbaum@tugraz.at