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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 = formula: LaCoO3 * title = refer1: PRB V. 66 P. 094408 (2002) * title = notes: T = 300 K * space = r -3 c * a = 5.44864 b = 5.44864 c = 13.10350 * alpha = 90.00000 beta = 90.00000 gamma = 120.00000 * rmax = 6.00000 core = co1 * polarization = 0 0 0 * shift = 0 0 0 * atoms * # el. x y z tag * Co 0.00000 0.00000 0.00000 Co1 * La 0.00000 0.00000 0.25000 La1 * O 0.55032 0.00000 0.25000 O1 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 4.559 microns, unit edge step: 21.106 microns * specific gravity: 7.271 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00057 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE formula: LaCoO3 TITLE refer1: PRB V. 66 P. 094408 (2002) TITLE notes: T = 300 K HOLE 1 1.0 * FYI: (Co K edge @ 7709 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 27 Co 1 27 Co 2 57 La 3 8 O ATOMS * this list contains 81 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Co1 0.00000 0.54900 1.49925 1.09196 3 O1.1 1.93430 -1.57289 -0.27418 1.09196 3 O1.1 1.93430 1.02389 -1.22507 1.09196 3 O1.1 1.93430 1.57289 0.27418 -1.09196 3 O1.1 1.93430 -1.02389 1.22507 -1.09196 3 O1.1 1.93430 -0.54900 -1.49925 -1.09196 3 O1.1 1.93430 0.00000 0.00000 3.27588 2 La1.1 3.27588 0.00000 0.00000 -3.27588 2 La1.1 3.27588 3.14577 0.00000 1.09196 2 La1.2 3.32991 -1.57289 2.72432 1.09196 2 La1.2 3.32991 -1.57289 -2.72432 1.09196 2 La1.2 3.32991 -3.14577 0.00000 -1.09196 2 La1.2 3.32991 1.57289 2.72432 -1.09196 2 La1.2 3.32991 1.57289 -2.72432 -1.09196 2 La1.2 3.32991 -3.14577 0.00000 2.18392 1 Co1.1 3.82954 1.57289 2.72432 2.18392 1 Co1.1 3.82954 1.57289 -2.72432 2.18392 1 Co1.1 3.82954 3.14577 0.00000 -2.18392 1 Co1.1 3.82954 -1.57289 2.72432 -2.18392 1 Co1.1 3.82954 -1.57289 -2.72432 -2.18392 1 Co1.1 3.82954 2.12189 1.22507 3.27588 3 O1.2 4.09079 -2.12189 1.22507 3.27588 3 O1.2 4.09079 0.00000 -2.45014 3.27588 3 O1.2 4.09079 0.00000 2.45014 -3.27588 3 O1.2 4.09079 2.12189 -1.22507 -3.27588 3 O1.2 4.09079 -2.12189 -1.22507 -3.27588 3 O1.2 4.09079 -3.69477 1.49925 1.09196 3 O1.3 4.13418 3.14577 2.45014 1.09196 3 O1.3 4.13418 0.54900 -3.94939 1.09196 3 O1.3 4.13418 -0.54900 3.94939 -1.09196 3 O1.3 4.13418 3.69477 -1.49925 -1.09196 3 O1.3 4.13418 -3.14577 -2.45014 -1.09196 3 O1.3 4.13418 0.00000 2.99850 3.27588 3 O1.4 4.44098 2.59677 -1.49925 3.27588 3 O1.4 4.44098 -2.59677 -1.49925 3.27588 3 O1.4 4.44098 2.59677 1.49925 -3.27588 3 O1.4 4.44098 -2.59677 1.49925 -3.27588 3 O1.4 4.44098 0.00000 -2.99850 -3.27588 3 O1.4 4.44098 1.02389 4.22357 1.09196 3 O1.5 4.48099 -4.16966 -1.22507 1.09196 3 O1.5 4.48099 3.14577 -2.99850 1.09196 3 O1.5 4.48099 4.16966 1.22507 -1.09196 3 O1.5 4.48099 -3.14577 2.99850 -1.09196 3 O1.5 4.48099 -1.02389 -4.22357 -1.09196 3 O1.5 4.48099 3.14577 0.00000 4.36783 1 Co1.2 5.38274 -1.57289 2.72432 4.36783 1 Co1.2 5.38274 -1.57289 -2.72432 4.36783 1 Co1.2 5.38274 -3.14577 0.00000 -4.36783 1 Co1.2 5.38274 1.57289 2.72432 -4.36783 1 Co1.2 5.38274 1.57289 -2.72432 -4.36783 1 Co1.2 5.38274 4.71866 2.72432 0.00000 1 Co1.3 5.44864 -4.71866 2.72432 0.00000 1 Co1.3 5.44864 0.00000 5.44864 0.00000 1 Co1.3 5.44864 4.71866 -2.72432 0.00000 1 Co1.3 5.44864 -4.71866 -2.72432 0.00000 1 Co1.3 5.44864 0.00000 -5.44864 0.00000 1 Co1.3 5.44864 -1.57289 5.17446 1.09196 3 O1.6 5.51738 5.26766 -1.22507 1.09196 3 O1.6 5.51738 -3.69477 -3.94939 1.09196 3 O1.6 5.51738 -5.26766 1.22507 -1.09196 3 O1.6 5.51738 3.69477 3.94939 -1.09196 3 O1.6 5.51738 1.57289 -5.17446 -1.09196 3 O1.6 5.51738 -0.54900 1.49925 5.45979 3 O1.7 5.68845 1.57289 -0.27418 5.45979 3 O1.7 5.68845 -1.02389 -1.22507 5.45979 3 O1.7 5.68845 -1.57289 0.27418 -5.45979 3 O1.7 5.68845 1.02389 1.22507 -5.45979 3 O1.7 5.68845 0.54900 -1.49925 -5.45979 3 O1.7 5.68845 4.71866 0.27418 3.27588 3 O1.8 5.75085 -4.71866 0.27418 3.27588 3 O1.8 5.75085 2.59677 3.94939 3.27588 3 O1.8 5.75085 -2.59677 3.94939 3.27588 3 O1.8 5.75085 2.12189 -4.22357 3.27588 3 O1.8 5.75085 -2.12189 -4.22357 3.27588 3 O1.8 5.75085 2.12189 4.22357 -3.27588 3 O1.8 5.75085 -2.12189 4.22357 -3.27588 3 O1.8 5.75085 4.71866 -0.27418 -3.27588 3 O1.8 5.75085 -4.71866 -0.27418 -3.27588 3 O1.8 5.75085 2.59677 -3.94939 -3.27588 3 O1.8 5.75085 -2.59677 -3.94939 -3.27588 3 O1.8 5.75085 END
Save as
feff.inp