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WebAtoms
Convert crystallographic data into a Feff input file
Links:
Ifeffit Mailing List
·
Demeter
·
Feff
·
Larch
·
Ifeffit
·
xafs.org
·
Atoms.inp Database
Manuals:
WebAtoms
·
Feff
·
Athena
·
Artemis
Troubleshooting:
Bug reporting hints
·
How to ask a good question
·
An example
Use an atoms.inp or CIF file on your computer
Use an atoms.inp or CIF file from the web
(enter a URL, then hit return)
Space group:
Output:
feff.inp
atoms.inp
P1 file
Space group
Absorption
XYZ
Alchemy
Overfull cell
(diagnostic)
Edge:
K
L3
L2
L1
ipot style:
Feff6 / elements
Feff6 / tags
Feff6 / sites
Feff8 / elements
Feff8 / tags
Feff8 / sites
A:
B:
C:
α:
β:
γ:
Cluster size:
Longest path:
SCF radius:
Shift vector:
Abs.
Element
x
y
z
tag
1.
2.
3.
4.
5.
6.
7.
8.
9.
10.
11.
Compute
Reset
Add a site
WebAtoms
v1 was made by Bruce Ravel and is powered by
Dancer
1.3513 and
Demeter
0.9.26.
➤
Perl version
5.026003
Dancer version
1.3513
Backend
PSGI
Appdir
/var/www/apache/cgi-bin/WebAtoms/bin/..
URI base
https://millenia.cars.aps.anl.gov/webatoms
Template engine
template_toolkit
Logger engine
file
Running environment
production
* This feff6 file was generated by Demeter 0.9.26 * Demeter written by and copyright (c) Bruce Ravel, 2006-2019 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * title = magnetoplumbite PbFe_12O_19 * space = p 63/m m c * a = 5.87300 b = 5.87300 c = 23.00700 * alpha = 90.00000 beta = 90.00000 gamma = 120.00000 * rmax = 6.00000 core = pb1 * polarization = 0 0 0 * shift = 0 0 0 * atoms * # el. x y z tag * Pb 0.66667 0.33333 0.25000 Pb1 * Fe 0.00000 0.00000 0.00000 Fe1 * Fe 0.00000 0.00000 0.25000 Fe2 * Fe 0.33333 0.66667 0.02730 Fe3 * Fe 0.33333 0.66667 0.19000 Fe4 * Fe 0.16900 0.83100 0.89100 Fe5 * O 0.00000 0.00000 0.15100 O * O 0.33333 0.66667 0.94500 O * O 0.18400 0.81600 0.25000 O * O 0.15500 0.84500 0.05200 O * O 0.50400 0.49600 0.15000 O * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 23.095 microns, unit edge step: 114.673 microns * specific gravity: 5.709 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00039 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE magnetoplumbite PbFe_12O_19 HOLE 4 1.0 * FYI: (Pb L3 edge @ 13035 eV, 2nd number is S0^2) * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX 5.0 * POLARIZATION 0 0 0 POTENTIALS * ipot Z tag 0 82 Pb 1 82 Pb 2 26 Fe 3 8 O ATOMS * this list contains 84 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Pb1 0.00000 1.65470 0.00000 2.30070 3 O.1 2.83395 -0.82735 1.43301 2.30070 3 O.1 2.83395 -0.82735 -1.43301 2.30070 3 O.1 2.83395 1.65470 0.00000 -2.30070 3 O.1 2.83395 -0.82735 1.43301 -2.30070 3 O.1 2.83395 -0.82735 -1.43301 -2.30070 3 O.1 2.83395 2.63124 1.31555 0.00000 3 O.2 2.94179 -2.45492 1.62095 0.00000 3 O.2 2.94179 -0.17632 2.93650 0.00000 3 O.2 2.94179 2.63124 -1.31555 0.00000 3 O.2 2.94179 -2.45492 -1.62095 0.00000 3 O.2 2.94179 -0.17632 -2.93650 0.00000 3 O.2 2.94179 -3.39078 0.00000 0.00000 2 Fe2.1 3.39078 1.69539 2.93650 0.00000 2 Fe2.1 3.39078 1.69539 -2.93650 0.00000 2 Fe2.1 3.39078 0.83583 1.44769 3.24399 2 Fe5.1 3.64937 -1.67165 -0.00000 3.24399 2 Fe5.1 3.64937 0.83583 -1.44769 3.24399 2 Fe5.1 3.64937 -1.67165 0.00000 -3.24399 2 Fe5.1 3.64937 0.83583 1.44769 -3.24399 2 Fe5.1 3.64937 0.83583 -1.44769 -3.24399 2 Fe5.1 3.64937 3.39078 0.00000 1.38042 2 Fe4.1 3.66100 -1.69539 2.93650 1.38042 2 Fe4.1 3.66100 -1.69539 -2.93650 1.38042 2 Fe4.1 3.66100 3.39078 0.00000 -1.38042 2 Fe4.1 3.66100 -1.69539 2.93650 -1.38042 2 Fe4.1 3.66100 -1.69539 -2.93650 -1.38042 2 Fe4.1 3.66100 -3.39078 0.00000 2.27769 3 O.3 4.08476 1.69539 2.93650 2.27769 3 O.3 4.08476 1.69539 -2.93650 2.27769 3 O.3 4.08476 -3.39078 0.00000 -2.27769 3 O.3 4.08476 1.69539 2.93650 -2.27769 3 O.3 4.08476 1.69539 -2.93650 -2.27769 3 O.3 4.08476 0.00000 0.00000 4.48636 3 O.4 4.48636 0.00000 0.00000 -4.48636 3 O.4 4.48636 4.90985 0.00000 0.00000 3 O.5 4.90985 -2.45492 4.25205 0.00000 3 O.5 4.90985 -2.45492 -4.25205 0.00000 3 O.5 4.90985 4.25882 1.50349 2.30070 3 O.6 5.06865 -3.43147 2.93650 2.30070 3 O.6 5.06865 -0.82735 4.43999 2.30070 3 O.6 5.06865 4.25882 -1.50349 2.30070 3 O.6 5.06865 -3.43147 -2.93650 2.30070 3 O.6 5.06865 -0.82735 -4.43999 2.30070 3 O.6 5.06865 4.25882 1.50349 -2.30070 3 O.6 5.06865 -3.43147 2.93650 -2.30070 3 O.6 5.06865 -0.82735 4.43999 -2.30070 3 O.6 5.06865 4.25882 -1.50349 -2.30070 3 O.6 5.06865 -3.43147 -2.93650 -2.30070 3 O.6 5.06865 -0.82735 -4.43999 -2.30070 3 O.6 5.06865 -5.26249 0.00000 0.00000 3 O.7 5.26249 2.63124 4.55745 0.00000 3 O.7 5.26249 2.63124 -4.55745 0.00000 3 O.7 5.26249 -2.60242 1.36547 4.55539 3 O.8 5.42113 2.48374 1.57103 4.55539 3 O.8 5.42113 0.11868 2.93650 4.55539 3 O.8 5.42113 -2.60242 -1.36547 4.55539 3 O.8 5.42113 2.48374 -1.57103 4.55539 3 O.8 5.42113 0.11868 -2.93650 4.55539 3 O.8 5.42113 -2.60242 1.36547 -4.55539 3 O.8 5.42113 2.48374 1.57103 -4.55539 3 O.8 5.42113 0.11868 2.93650 -4.55539 3 O.8 5.42113 -2.60242 -1.36547 -4.55539 3 O.8 5.42113 2.48374 -1.57103 -4.55539 3 O.8 5.42113 0.11868 -2.93650 -4.55539 3 O.8 5.42113 -4.25034 1.48881 3.24399 2 Fe5.2 5.55026 3.41451 2.93650 3.24399 2 Fe5.2 5.55026 0.83583 4.42531 3.24399 2 Fe5.2 5.55026 -4.25034 -1.48881 3.24399 2 Fe5.2 5.55026 3.41451 -2.93650 3.24399 2 Fe5.2 5.55026 0.83583 -4.42531 3.24399 2 Fe5.2 5.55026 -4.25034 1.48881 -3.24399 2 Fe5.2 5.55026 3.41451 2.93650 -3.24399 2 Fe5.2 5.55026 0.83583 4.42531 -3.24399 2 Fe5.2 5.55026 -4.25034 -1.48881 -3.24399 2 Fe5.2 5.55026 3.41451 -2.93650 -3.24399 2 Fe5.2 5.55026 0.83583 -4.42531 -3.24399 2 Fe5.2 5.55026 5.08617 2.93650 0.00000 1 Pb1.1 5.87300 -5.08617 2.93650 0.00000 1 Pb1.1 5.87300 0.00000 5.87300 0.00000 1 Pb1.1 5.87300 5.08617 -2.93650 0.00000 1 Pb1.1 5.87300 -5.08617 -2.93650 0.00000 1 Pb1.1 5.87300 0.00000 -5.87300 0.00000 1 Pb1.1 5.87300 END
Save as
feff.inp