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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.
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 = name: Fe2O3 hematite * space = R -3 c * a = 5.03800 b = 5.03800 c = 13.77200 * alpha = 90.00000 beta = 90.00000 gamma = 120.00000 * rmax = 6.00000 core = fe1 * polarization = 0 0 0 * shift = 0 0 0 * atoms * # el. x y z tag * Fe 0.00000 0.00000 0.35530 Fe1 * O 0.30590 0.00000 0.25000 O1 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 6.670 microns, unit edge step: 7.855 microns * specific gravity: 5.256 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00061 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE name: Fe2O3 hematite HOLE 1 1.0 * FYI: (Fe K edge @ 7112 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 26 Fe 1 26 Fe 2 8 O ATOMS * this list contains 90 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Fe1 0.00000 1.57404 0.77056 -0.84514 2 O1.1 1.94567 -1.45435 0.97788 -0.84514 2 O1.1 1.94567 -0.11969 -1.74844 -0.84514 2 O1.1 1.94567 0.00000 1.54112 1.45019 2 O1.2 2.11616 1.33465 -0.77056 1.45019 2 O1.2 2.11616 -1.33465 -0.77056 1.45019 2 O1.2 2.11616 0.00000 0.00000 2.90038 1 Fe1.1 2.90038 2.90869 0.00000 0.60505 1 Fe1.2 2.97095 -1.45435 2.51900 0.60505 1 Fe1.2 2.97095 -1.45435 -2.51900 0.60505 1 Fe1.2 2.97095 -2.90869 0.00000 -1.69028 1 Fe1.3 3.36416 1.45435 2.51900 -1.69028 1 Fe1.3 3.36416 1.45435 -2.51900 -1.69028 1 Fe1.3 3.36416 -0.11969 3.28956 -0.84514 2 O1.3 3.39850 2.90869 -1.54112 -0.84514 2 O1.3 3.39850 -2.78900 -1.74844 -0.84514 2 O1.3 3.39850 0.11969 1.74844 -3.14048 2 O1.4 3.59638 -1.57404 -0.77056 -3.14048 2 O1.4 3.59638 1.45435 -0.97788 -3.14048 2 O1.4 3.59638 -2.90869 0.00000 2.29533 1 Fe1.4 3.70527 1.45435 2.51900 2.29533 1 Fe1.4 3.70527 1.45435 -2.51900 2.29533 1 Fe1.4 3.70527 2.90869 0.00000 -2.29533 1 Fe1.4 3.70527 -1.45435 2.51900 -2.29533 1 Fe1.4 3.70527 -1.45435 -2.51900 -2.29533 1 Fe1.4 3.70527 3.02838 1.74844 1.45019 2 O1.5 3.78566 -3.02838 1.74844 1.45019 2 O1.5 3.78566 0.00000 -3.49688 1.45019 2 O1.5 3.78566 0.00000 0.00000 -3.98562 1 Fe1.5 3.98562 -1.57404 0.77056 3.74552 2 O1.6 4.13525 1.45435 0.97788 3.74552 2 O1.6 4.13525 0.11969 -1.74844 3.74552 2 O1.6 4.13525 4.24334 0.77056 -0.84514 2 O1.7 4.39477 -2.78900 3.28956 -0.84514 2 O1.7 4.39477 -1.45435 -4.06012 -0.84514 2 O1.7 4.39477 -2.90869 1.54112 -3.14048 2 O1.8 4.54952 2.78900 1.74844 -3.14048 2 O1.8 4.54952 0.11969 -3.28956 -3.14048 2 O1.8 4.54952 -4.48273 0.77056 -0.84514 2 O1.9 4.62633 2.90869 3.49688 -0.84514 2 O1.9 4.62633 1.57404 -4.26744 -0.84514 2 O1.9 4.62633 1.33465 4.26744 1.45019 2 O1.10 4.70057 -1.33465 4.26744 1.45019 2 O1.10 4.70057 4.36304 -0.97788 1.45019 2 O1.10 4.70057 -4.36304 -0.97788 1.45019 2 O1.10 4.70057 3.02838 -3.28956 1.45019 2 O1.10 4.70057 -3.02838 -3.28956 1.45019 2 O1.10 4.70057 0.11969 3.28956 3.74552 2 O1.11 4.98643 -2.90869 -1.54112 3.74552 2 O1.11 4.98643 2.78900 -1.74844 3.74552 2 O1.11 4.98643 4.36304 2.51900 0.00000 1 Fe1.6 5.03800 -4.36304 2.51900 0.00000 1 Fe1.6 5.03800 0.00000 5.03800 0.00000 1 Fe1.6 5.03800 4.36304 -2.51900 0.00000 1 Fe1.6 5.03800 -4.36304 -2.51900 0.00000 1 Fe1.6 5.03800 0.00000 -5.03800 0.00000 1 Fe1.6 5.03800 1.45435 4.06012 -3.14048 2 O1.12 5.33501 -4.24334 -0.77056 -3.14048 2 O1.12 5.33501 2.78900 -3.28956 -3.14048 2 O1.12 5.33501 2.90869 0.00000 4.59067 1 Fe1.7 5.43458 -1.45435 2.51900 4.59067 1 Fe1.7 5.43458 -1.45435 -2.51900 4.59067 1 Fe1.7 5.43458 -2.90869 0.00000 -4.59067 1 Fe1.7 5.43458 1.45435 2.51900 -4.59067 1 Fe1.7 5.43458 1.45435 -2.51900 -4.59067 1 Fe1.7 5.43458 -1.57404 4.26744 -3.14048 2 O1.13 5.52731 4.48273 -0.77056 -3.14048 2 O1.13 5.52731 -2.90869 -3.49688 -3.14048 2 O1.13 5.52731 1.33465 0.77056 -5.43581 2 O1.14 5.65005 -1.33465 0.77056 -5.43581 2 O1.14 5.65005 0.00000 -1.54112 -5.43581 2 O1.14 5.65005 -4.24334 0.77056 3.74552 2 O1.15 5.71215 2.78900 3.28956 3.74552 2 O1.15 5.71215 1.45435 -4.06012 3.74552 2 O1.15 5.71215 4.36304 2.51900 2.90038 1 Fe1.8 5.81323 -4.36304 2.51900 2.90038 1 Fe1.8 5.81323 0.00000 5.03800 2.90038 1 Fe1.8 5.81323 4.36304 -2.51900 2.90038 1 Fe1.8 5.81323 -4.36304 -2.51900 2.90038 1 Fe1.8 5.81323 0.00000 -5.03800 2.90038 1 Fe1.8 5.81323 -5.81738 0.00000 0.60505 1 Fe1.9 5.84876 2.90869 5.03800 0.60505 1 Fe1.9 5.84876 2.90869 -5.03800 0.60505 1 Fe1.9 5.84876 4.48273 0.77056 3.74552 2 O1.16 5.89216 -2.90869 3.49688 3.74552 2 O1.16 5.89216 -1.57404 -4.26744 3.74552 2 O1.16 5.89216 -2.90869 0.00000 5.19572 1 Fe1.10 5.95449 1.45435 2.51900 5.19572 1 Fe1.10 5.95449 1.45435 -2.51900 5.19572 1 Fe1.10 5.95449 END
Save as
feff.inp