Electron density calculator for the 3Dcubic 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 3Dlattice spacing (d). Enter the peak intensities (>= 0 as obtained with a 1Ddetector in transmission mode) and select the signs of the scattering amplitudes (+ or ). The intensity values will be multiplicity and Lorentzcorrected. 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 rxry plane) between rz and rz+d/2 should be calculated (5 stacked 3Dplots). Also the 2D heatmap for the edensity 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 textfile 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
2Dplot:
heatmap
heatmapGL
contour
contour+heatmap
contourlines
Author:
M.Kriechbaum
, TUGraz (2018), email:
manfred.kriechbaum@tugraz.at