/usr/share/gromacs/top/sfactor.dat is in gromacs-data 5.0.2-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 | ; Scattering factors for elements. Numbers taken from:
; http://www.ruppweb.org/xray/comp/scatfac.htm
; Underlying calculations due to D. T. Cromer & J. B. Mann
; X-ray scattering factors computed from numerical Hartree-Fock wave functions
; Acta Cryst. A 24 (1968) p. 321
; Elem a1 a2 a3 a4 b1 b2 b3 b4 c
H 1 0.493 0.323 0.14 0.041 10.511 26.126 3.142 57.8 0.003
He 2 0.873 0.631 0.311 0.178 9.104 3.357 22.928 0.982 0.006
Li 3 1.128 0.751 0.618 0.465 3.955 1.052 85.391 168.261 0.038
Be 4 1.592 1.128 0.539 0.703 43.643 1.862 103.483 0.542 0.038
B 5 2.055 1.333 1.098 0.707 23.219 1.021 60.35 0.14 -0.193
C 6 2.31 1.02 1.589 0.865 20.844 10.208 0.569 51.651 0.216
N 7 12.213 3.132 2.013 1.166 0.006 9.893 28.997 0.583 -11.529
O 8 3.049 2.287 1.546 0.867 13.277 5.701 0.324 32.909 0.251
F 9 3.539 2.641 1.517 1.024 10.283 4.294 0.262 26.148 0.278
Ne 10 3.955 3.112 1.455 1.125 8.404 3.426 0.231 21.718 0.352
Na 11 4.763 3.174 1.267 1.113 3.285 8.842 0.314 129.424 0.676
Mg 12 5.42 2.174 1.227 2.307 2.828 79.261 0.381 7.194 0.858
Al 13 6.42 1.9 1.594 1.965 3.039 0.743 31.547 85.089 1.115
Si 14 6.292 3.035 1.989 1.541 2.439 32.334 0.678 81.694 1.141
P 15 6.435 4.179 1.78 1.491 1.907 27.157 0.526 68.164 1.115
S 16 6.905 5.203 1.438 1.586 1.468 22.215 0.254 56.172 0.867
Cl 17 11.46 7.196 6.256 1.645 0.01 1.166 18.519 47.778 -9.557
Ar 18 7.484 6.772 0.654 1.644 0.907 14.841 43.898 33.393 1.444
K 19 8.219 7.44 1.052 0.866 12.795 0.775 213.187 41.684 1.423
Ca 20 8.627 7.387 1.59 1.021 10.442 0.66 85.748 178.437 1.375
Se 34 17.001 5.82 3.973 4.354 2.41 0.273 15.237 43.816 2.841
Br 35 17.179 5.236 5.638 3.985 2.172 16.58 0.261 41.433 2.956
Kr 36 17.355 6.729 5.549 3.537 1.938 16.562 0.226 39.397 2.825
Rb 37 17.178 9.644 5.14 1.529 1.789 17.315 0.275 164.934 3.487
I 53 20.147 18.995 7.514 2.273 4.347 0.381 27.766 66.878 4.071
Xe 54 20.293 19.03 8.977 1.99 3.928 0.344 26.466 64.266 3.712
|