|
IDN
|
Description
|
| 1 |
number of atoms of this type per unit
cell |
| 2 |
atomic weight |
| 3 |
atomic number |
| 4 |
number of electrons in neutral atoms or
ions |
| 5 |
atomic bond radius in Angstroms |
| 6 |
atomic contact radius in Angstroms |
| 7 |
flag if interpolated scat. factors are
stored in
refl 0/1 = no/yes |
| 9 |
effective spin quantum number |
| 10 |
neutron scattering length in cm*
 |
| 11 |
atom type symbol
 (8 characters) |
| 12-20 |
Cromer-Mann coefficients a1, b1, a2, b2, a3,
b3, a4, b4, c |
| 21-45 |
real part of dispersion scattering factor
for data sets 1 to 25 |
| 61-85 |
imaginary part of dispersion scattering
factor for data sets 1 to 25 |
| 95 |
source of scattering data
 (40 characters) |
| 98 |
mass percentage of element from chemical
analysis |
| 99 |
e.s.d. of mass percentage in IDN 98 |
| 100 |
atomic scattering factor
 at s = 0.00 |
| 101 |
atomic scattering factor at s = 0.01 |
| 102 |
atomic scattering factor at s = 0.02 |
| . . . |
. . . . . . . . . . . . |
| 299 |
atomic scattering factor
 at s= 1.99 |
| |
1
This ID number will be repeated for
each word required tocontain the character
string.
|
| |
2
Scattering factors at s-intervals of
0.01 need NOT bepresent. The fineness of the
table is optional.
|
| |
3
Additional scattering factors for a
given atom type arestored in 300-499, 500-699,
700-899, ...
|
| |
|
