AtomInfo - Scattering factors etc. for ANSI C

Compilation:

cc -O -o atominfo -DSTAND_ALONE atominfo.c -lm

Usage:

usage: atominfo [-IT92|WK95] [-ExactLabel] AtomLabel
                [Start_sinTovL [End_sinTovL [StepSize]]]

IT92

International Tables for Crystallography, Volume C 1992, Table 6.1.1.4 (pp. 500-502)

WK95

Waasmaier & Kirfel; Acta Cryst. (1995), A51, 416-431.
ftp://wrzx02.rz.uni-wuerzburg.de/pub/local/Crystallography/sfac.dat

Element names and atomic weights

CRC Handbook of Chemistry & Physics, 63rd edition, 1982-1983

CRC Handbook of Chemistry & Physics, 70th edition, 1989-1990

Atom radii

Inorganic Crystal Structure Database (ICSD) User's Manual 1986

Concise documentation:

Missing. Sorry.

Example 1:

% atominfo Si

14 "Si" "silicon" 28.086
Scattering Factor Label (IT92): "Si"
  IT92-CAA a1 b1 a2 b2 a3 b3 a4 b4 c
    6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.541 81.6937 1.1407
Scattering Factor Label (WK95): "Si"
  WK95-CAA a1 b1 a2 b2 a3 b3 a4 b4 a5 b5 c
    5.27533 2.63134 3.19104 33.7307 1.51151 0.081119 1.35685 86.2886 2.51911 1.17009 0.145073
Atom Radius 1.34 "Si"

% atominfo C 0 1 0.05

6 "C" "carbon" 12.011
Scattering Factor Label (IT92): "C"
  IT92-CAA a1 b1 a2 b2 a3 b3 a4 b4 c
    2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 0.2156
Scattering Factor Label (WK95): "C"
  WK95-CAA a1 b1 a2 b2 a3 b3 a4 b4 a5 b5 c
    2.65751 14.7808 1.07808 0.776775 1.49091 42.0868 -4.24107 -0.000294 0.713791 0.239535 4.29798
Atom Radius 0.86 "C"
   stol     IT92     WK95
  0.000    5.999    5.997
  0.050    5.749    5.749
  0.100    5.108    5.110
  0.150    4.310    4.310
  0.200    3.560    3.557
  0.250    2.950    2.949
  0.300    2.494    2.497
  0.350    2.171    2.173
  0.400    1.948    1.947
  0.450    1.794    1.791
  0.500    1.686    1.683
  0.550    1.604    1.603
  0.600    1.537    1.539
  0.650    1.479    1.483
  0.700    1.425    1.430
  0.750    1.373    1.377
  0.800    1.321    1.324
  0.850    1.270    1.271
  0.900    1.218    1.218
  0.950    1.167    1.166
  1.000    1.115    1.113

Source code:

atominfo.c
atominfo.h

Copyright Notice

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