AtomInfo - Scattering factors etc. for ANSI C

Compilation:

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

usage: atominfo [-IT92|WK95] [-ExactLabel] [-Anomalous] [-AnomalousHenke] 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

Anomalous Scattering Factors: (taken from the DABAX database)

• Henke Tables (Added V. Favre-Nicolin 14Sep2000):

B. L. Henke, E. M. Gullikson, and J. C. Davis, Atomic Data and Nuclear Data Tables Vol. 54 No. 2 (July 1993).
ftp://grace.lbl.gov/pub/sf/
 
• Sasaki Tables (Added V. Favre-Nicolin 13Feb2001):

S.Sasaki (1989),KEK Report, 88-14, 1-136
S.Sasaki (1990) , KEK Report, 90-16, 1-143
ftp://pfweis.kek.jp/pub/Sasaki-table/
(these include long-range and detailed data around the absorption edges, all in only one data thanks to Bruce Ravel's reformatting).

For more detailed references open atominfo.h.

Concise documentation:

Missing. Sorry.

% 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

atominfo.c
atominfo.h

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