Simulated Powder Pattern


Simulated Powder Pattern

A simulated powder pattern is generated for a coordinate set that is supplied in .res, .cif or .spf file format.

Alternative keyboard instruction: POWDER (ttm)

The reflection profile used is Lorentzian (Reverse Lp corrected I(calc)) : L(x) = I(calc) / (1 + A * x**2).

The optional parameter ttm can be used to select the two-theta range:

1 = 20, 2 = 40, 3 = 60, 4 = 80 and 5 = 180 degrees.


A simulated powder pattern, calculated from the structure parameters, can also be invoked directly with the terminal command line instruction platon -Q(tt) name.ins, where the optional (tt) part specifies the two-theta range of the plot. tt can be an up to three digit integer value. Examples: -Q and -Q60.

The wavelength used in the calculation is taken by default as the value given in the input file. Alternative wavelength values can be selected with the arguments -Cu, -Ga, -Mo, -Ag & -In.

E.g.: platon -o -Q name.cif will produce, without display output, a default value postscript file with the calculated powder pattern along with a .cpi file.


Calculated powder patterns can be useful for the comparison of the results of two structure reports when they are reported in different settings (i.e. space group and/or origin). Two structures may have been reported erroneously as two polymorphs.
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20-Nov-2017 A.L.Spek