Electron density calculator for the 3D-cubic lattice Fm-3c (Q226)
This Javascript calculates the 3D electron density distribution rho(r) of a cubic Q226 lattice from scattering data. Enter the number of peaks (from 2/0/0 up to the 10th reflection = 4/4/2 and 6/0/0, respectively, which are doublets) 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 226 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
r
max
I(0)
+
-
I(2/0/0)
+
-
I(2/2/0)
+
-
I(2/2/2)
+
-
I(4/0/0)
+
-
I(4/2/0)
+
-
I(4/2/2)
+
-
I(4/4/0)
+
-
I(5/3/1)
+
-
I(4/4/2)
+
-
I(6/0/0)
+
-
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