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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.
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 feff8 file was generated by Demeter 0.9.26 * Demeter written by and copyright (c) Bruce Ravel, 2006-2019 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * title = ? * title = Ba2Co9O14 * space = R-3m * a = 5.69630 b = 5.69630 c = 28.92400 * alpha = 90.00000 beta = 90.00000 gamma = 120.00000 * rmax = 8.54445 core = Ba1 * polarization = 0 0 0 * shift = 0 0 0 * atoms * # el. x y z tag * Ba 0.33333 0.66670 0.54949 Ba1 * Co 0.00000 0.00000 0.58669 Co1 * Co 0.00000 0.00000 0.50000 Co2 * Co 0.66670 0.33333 0.56695 Co3 * Co 0.83333 0.16670 0.66670 Co4 * Co 0.33333 0.66670 0.66670 Co5 * O 0.29850 0.14930 0.54390 O1 * O 0.00000 0.00000 0.69990 O2 * O 0.97320 0.48660 0.70430 O3 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 81.246 microns, unit edge step: 126.300 microns * specific gravity: 10.048 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00013 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE ? TITLE Ba2Co9O14 * Ba K edge energy = 37441 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 * ixc [ Vr Vi ] *** ixc=0 means to use Hedin-Lundqvist EXCHANGE 0 *** Radius for self-consistent pots (2 shells is a good choice) * r_scf [ l_scf n_scf ca ] *** l_scf = 0 for a solid, 1 for a molecule SCF 5.0 * kmax [ delta_k delta_e ] *** Upper limit of XANES calculation. * XANES 4.0 * r_fms l_fms *** Radius for Full Mult. Scatt. l_fms = 0 for a solid, 1 for a molecule * FMS 17.96390 0 * emin emax eimag *** Energy grid over which to calculate DOS functions * LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card RPATH 5.0 EXAFS 20 * POLARIZATION 0 0 0 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 56 Ba 3 3 0.001 1 56 Ba 3 3 12 2 27 Co 2 2 43 3 8 O 1 1 46 ATOMS * this list contains 242 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Ba1 0.00000 -2.38040 1.57256 -0.16169 3 O1.1 2.85752 2.55224 1.27493 -0.16169 3 O1.1 2.85754 -0.17184 -2.84806 -0.16169 3 O1.2 2.85781 -0.17184 2.84824 -0.16169 3 O1.3 2.85800 2.55274 -1.27559 -0.16169 3 O1.4 2.85828 -2.38090 -1.57322 -0.16169 3 O1.4 2.85829 -0.88829 1.53838 2.30071 3 O3.1 2.90671 1.77659 -0.00019 2.30071 3 O3.2 2.90681 -0.88829 -1.53876 2.30071 3 O3.2 2.90691 -0.90836 1.57256 -2.70121 3 O1.5 3.25493 1.81622 0.00009 -2.70121 3 O1.5 3.25503 -0.90786 -1.57322 -2.70121 3 O1.5 3.25512 1.64454 2.84787 0.50501 2 Co3.1 3.32715 -3.28860 -0.00028 0.50501 2 Co3.1 3.32715 1.64454 -2.84843 0.50501 2 Co3.2 3.32763 0.00000 0.00000 -3.36791 2 Co3.3 3.36791 0.00000 0.00000 3.39018 2 Co5.1 3.39018 -1.64438 2.84796 1.07597 2 Co1.1 3.46014 3.28876 -0.00019 1.07597 2 Co1.2 3.46030 -1.64438 -2.84834 1.07597 2 Co1.3 3.46045 -1.64438 2.84796 -1.43145 2 Co2.1 3.58663 3.28876 -0.00019 -1.43145 2 Co2.2 3.58678 -1.64438 -2.84834 -1.43145 2 Co2.3 3.58693 1.64438 2.84796 2.42798 3 O2.1 4.08778 -3.28876 -0.00019 2.42798 3 O2.2 4.08791 1.64438 -2.84834 2.42798 3 O2.3 4.08804 1.64454 2.84787 -2.86290 1 Ba1.1 4.36017 -3.28860 -0.00028 -2.86290 1 Ba1.1 4.36017 1.64454 -2.84843 -2.86290 1 Ba1.2 4.36054 0.00016 2.84787 3.39018 2 Co4.1 4.42760 -2.46657 1.42370 3.39018 2 Co4.1 4.42766 2.46657 1.42408 3.39018 2 Co4.2 4.42779 -2.46657 -1.42408 3.39018 2 Co4.2 4.42779 2.46657 -1.42445 3.39018 2 Co4.3 4.42791 0.00016 -2.84843 3.39018 2 Co4.3 4.42797 -2.38090 4.12308 -0.16169 3 O1.6 4.76388 4.76130 0.00009 -0.16169 3 O1.7 4.76405 -2.38040 -4.12374 -0.16169 3 O1.8 4.76421 0.88829 1.53838 4.47772 3 O3.3 4.81723 -1.77659 -0.00019 4.47772 3 O3.3 4.81729 0.88829 -1.53876 4.47772 3 O3.3 4.81735 -0.88829 4.15754 2.30071 3 O3.4 4.83399 -3.15655 2.84796 2.30071 3 O3.4 4.83404 4.04485 1.30939 2.30071 3 O3.4 4.83410 4.04485 -1.30977 2.30071 3 O3.5 4.83421 -3.15655 -2.84834 2.30071 3 O3.5 4.83427 -0.88829 -4.15792 2.30071 3 O3.5 4.83432 -0.90786 4.12308 -2.70121 3 O1.9 5.01204 4.02478 -1.27559 -2.70121 3 O1.10 5.01224 -3.11692 -2.84806 -2.70121 3 O1.10 5.01230 -3.11692 2.84824 -2.70121 3 O1.11 5.01241 4.02528 1.27493 -2.70121 3 O1.11 5.01247 -0.90836 -4.12374 -2.70121 3 O1.12 5.01267 2.55274 4.42071 -0.16169 3 O1.13 5.10737 -5.10498 0.00009 -0.16169 3 O1.14 5.10754 2.55224 -4.42137 -0.16169 3 O1.15 5.10770 -1.64438 2.84796 -3.93887 2 Co1.4 5.13123 3.28876 -0.00019 -3.93887 2 Co1.5 5.13134 -1.64438 -2.84834 -3.93887 2 Co1.6 5.13145 0.00000 -0.00019 -5.29087 3 O2.4 5.29087 -1.64438 2.84796 4.35046 3 O2.5 5.45356 3.28876 -0.00019 4.35046 3 O2.5 5.45366 -1.64438 -2.84834 4.35046 3 O2.5 5.45376 4.93314 2.84815 0.00000 1 Ba1.3 5.69630 -4.93314 2.84815 0.00000 1 Ba1.3 5.69630 0.00000 5.69630 0.00000 1 Ba1.3 5.69630 4.93314 -2.84815 0.00000 1 Ba1.3 5.69630 -4.93314 -2.84815 0.00000 1 Ba1.3 5.69630 0.00000 -5.69630 0.00000 1 Ba1.3 5.69630 -0.13221 2.84796 -5.16361 3 O3.6 5.89841 -2.40047 1.53838 -5.16361 3 O3.6 5.89845 2.53267 1.30939 -5.16361 3 O3.6 5.89846 2.53267 -1.30977 -5.16361 3 O3.6 5.89854 -2.40047 -1.53876 -5.16361 3 O3.6 5.89855 -0.13221 -2.84834 -5.16361 3 O3.6 5.89859 2.46657 4.27185 3.39018 2 Co4.4 5.98548 -4.93298 -0.00028 3.39018 2 Co4.5 5.98562 -2.46657 4.27223 3.39018 2 Co4.6 5.98575 2.46657 -4.27222 3.39018 2 Co4.6 5.98575 4.93330 -0.00028 3.39018 2 Co4.7 5.98589 -2.46657 -4.27260 3.39018 2 Co4.8 5.98602 0.88829 4.15754 4.47772 3 O3.7 6.17448 3.15655 2.84796 4.47772 3 O3.7 6.17452 -4.04485 1.30939 4.47772 3 O3.7 6.17457 -4.04485 -1.30977 4.47772 3 O3.7 6.17465 3.15655 -2.84834 4.47772 3 O3.7 6.17470 0.88829 -4.15792 4.47772 3 O3.7 6.17474 1.77659 5.69611 2.30071 3 O3.8 6.39494 4.04485 4.38653 2.30071 3 O3.8 6.39498 -5.82143 1.30939 2.30071 3 O3.8 6.39507 -5.82143 -1.30977 2.30071 3 O3.8 6.39514 4.04485 -4.38691 2.30071 3 O3.8 6.39524 1.77659 -5.69649 2.30071 3 O3.8 6.39527 -0.82219 1.42407 -6.25115 2 Co4.9 6.46381 1.64454 -0.00028 -6.25115 2 Co4.9 6.46385 -0.82235 -1.42417 -6.25115 2 Co4.9 6.46385 4.02478 4.42071 -2.70121 3 O1.16 6.56034 -5.84100 1.27493 -2.70121 3 O1.16 6.56043 1.81622 -5.69621 -2.70121 3 O1.17 6.56064 1.81622 5.69639 -2.70121 3 O1.18 6.56080 -5.84150 -1.27559 -2.70121 3 O1.19 6.56100 4.02528 -4.42137 -2.70121 3 O1.19 6.56109 1.64438 2.84796 5.70246 2 Co1.7 6.58278 -3.28876 -0.00019 5.70246 2 Co1.7 6.58286 1.64438 -2.84834 5.70246 2 Co1.7 6.58294 -3.28860 5.69602 0.50501 2 Co3.4 6.59655 6.57769 -0.00028 0.50501 2 Co3.5 6.59704 -3.28860 -5.69658 0.50501 2 Co3.5 6.59704 4.93314 2.84815 -3.36791 2 Co3.6 6.61745 -4.93314 2.84815 -3.36791 2 Co3.6 6.61745 0.00000 5.69630 -3.36791 2 Co3.6 6.61745 4.93314 -2.84815 -3.36791 2 Co3.6 6.61745 -4.93314 -2.84815 -3.36791 2 Co3.6 6.61745 0.00000 -5.69630 -3.36791 2 Co3.6 6.61745 4.93314 2.84815 3.39018 2 Co5.2 6.62881 -4.93314 2.84815 3.39018 2 Co5.2 6.62881 0.00000 5.69630 3.39018 2 Co5.2 6.62881 4.93314 -2.84815 3.39018 2 Co5.2 6.62881 -4.93314 -2.84815 3.39018 2 Co5.2 6.62881 0.00000 -5.69630 3.39018 2 Co5.2 6.62881 3.28876 5.69611 1.07597 2 Co1.8 6.66478 -6.57752 -0.00019 1.07597 2 Co1.9 6.66495 3.28876 -5.69649 1.07597 2 Co1.10 6.66511 3.28876 5.69611 -1.43145 2 Co2.4 6.73132 -6.57752 -0.00019 -1.43145 2 Co2.5 6.73148 3.28876 -5.69649 -1.43145 2 Co2.6 6.73164 0.00016 -0.00028 6.77844 1 Ba1.4 6.77844 -3.28876 5.69611 2.42798 3 O2.6 7.01118 6.57752 -0.00019 2.42798 3 O2.7 7.01134 -3.28876 -5.69649 2.42798 3 O2.8 7.01149 -2.40047 4.15754 -5.16361 3 O3.9 7.05055 4.80093 -0.00019 -5.16361 3 O3.10 7.05066 -2.40047 -4.15792 -5.16361 3 O3.11 7.05077 -3.28876 0.00000 -6.25115 2 Co5.3 7.06349 1.64438 2.84815 -6.25115 2 Co5.3 7.06349 1.64438 -2.84815 -6.25115 2 Co5.3 7.06349 -1.64438 2.84777 6.27342 2 Co3.7 7.08305 -1.64454 2.84787 6.27342 2 Co3.7 7.08313 3.28860 -0.00009 6.27342 2 Co3.7 7.08313 3.28860 -0.00028 6.27342 2 Co3.7 7.08313 3.28876 0.00000 6.27342 2 Co3.7 7.08320 -1.64454 2.84806 6.27342 2 Co3.7 7.08320 -1.64438 2.84815 6.27342 2 Co3.7 7.08320 3.28876 -0.00038 6.27342 2 Co3.7 7.08320 -1.64438 -2.84815 6.27342 2 Co3.7 7.08320 -1.64454 -2.84824 6.27342 2 Co3.7 7.08328 -1.64454 -2.84843 6.27342 2 Co3.7 7.08336 -1.64438 -2.84853 6.27342 2 Co3.7 7.08336 -3.28860 5.69602 -2.86290 1 Ba1.5 7.17326 6.57769 -0.00028 -2.86290 1 Ba1.6 7.17371 -3.28860 -5.69658 -2.86290 1 Ba1.6 7.17371 2.53267 4.38653 -5.16361 3 O3.12 7.23318 -5.06535 -0.00019 -5.16361 3 O3.13 7.23330 2.53267 -4.38691 -5.16361 3 O3.14 7.23341 2.55224 6.97123 -0.16169 3 O1.20 7.42550 -7.31355 -1.27559 -0.16169 3 O1.21 7.42571 4.76130 -5.69621 -0.16169 3 O1.22 7.42583 4.76130 5.69639 -0.16169 3 O1.23 7.42597 -7.31404 1.27493 -0.16169 3 O1.24 7.42609 2.55274 -6.97189 -0.16169 3 O1.25 7.42630 -1.77659 5.69611 4.47772 3 O3.15 7.46002 -4.04485 4.38653 4.47772 3 O3.15 7.46006 5.82143 1.30939 4.47772 3 O3.15 7.46014 5.82143 -1.30977 4.47772 3 O3.15 7.46020 -4.04485 -4.38691 4.47772 3 O3.15 7.46028 -1.77659 -5.69649 4.47772 3 O3.15 7.46031 0.75609 1.30939 -7.34062 3 O3.16 7.49472 -1.51217 -0.00019 -7.34062 3 O3.16 7.49476 0.75609 -1.30977 -7.34062 3 O3.16 7.49479 2.38040 1.57256 6.94012 3 O1.26 7.50364 -2.55224 1.27493 6.94012 3 O1.26 7.50364 -2.55224 -1.27531 6.94012 3 O1.26 7.50371 2.38040 -1.57294 6.94012 3 O1.26 7.50372 0.17184 -2.84806 6.94012 3 O1.26 7.50375 0.17184 2.84824 6.94012 3 O1.26 7.50382 2.38090 1.57284 6.94012 3 O1.26 7.50385 -2.55274 1.27521 6.94012 3 O1.26 7.50386 -2.55274 -1.27559 6.94012 3 O1.26 7.50392 2.38090 -1.57322 6.94012 3 O1.26 7.50393 -3.28860 2.84787 -6.25115 2 Co4.10 7.61591 4.11079 1.42398 -6.25115 2 Co4.10 7.61598 -0.82235 4.27213 -6.25115 2 Co4.10 7.61605 4.11095 -1.42408 -6.25115 2 Co4.10 7.61609 -0.82219 -4.27222 -6.25115 2 Co4.10 7.61609 -3.28860 -2.84843 -6.25115 2 Co4.10 7.61612 -0.88829 7.23468 2.30071 3 O3.17 7.64349 -5.82143 4.38653 2.30071 3 O3.17 7.64356 6.70973 2.84796 2.30071 3 O3.17 7.64360 6.70973 -2.84834 2.30071 3 O3.18 7.64374 -5.82143 -4.38691 2.30071 3 O3.18 7.64378 -0.88829 -7.23506 2.30071 3 O3.18 7.64385 -2.38040 7.26886 -0.16169 3 O1.27 7.65041 7.48538 -1.57322 -0.16169 3 O1.28 7.65063 -5.10498 -5.69621 -0.16169 3 O1.29 7.65073 -5.10498 5.69639 -0.16169 3 O1.30 7.65087 7.48588 1.57256 -0.16169 3 O1.31 7.65098 -2.38090 -7.26952 -0.16169 3 O1.32 7.65119 3.28876 5.69611 -3.93887 2 Co1.11 7.66657 -6.57752 -0.00019 -3.93887 2 Co1.12 7.66671 3.28876 -5.69649 -3.93887 2 Co1.13 7.66685 0.00000 5.69611 -5.29087 3 O2.9 7.77425 4.93314 2.84796 -5.29087 3 O2.9 7.77432 -4.93314 2.84796 -5.29087 3 O2.9 7.77432 4.93314 -2.84834 -5.29087 3 O2.10 7.77446 -4.93314 -2.84834 -5.29087 3 O2.10 7.77446 0.00000 -5.69649 -5.29087 3 O2.10 7.77453 -0.90836 7.26886 -2.70121 3 O1.33 7.80756 6.74936 -2.84806 -2.70121 3 O1.34 7.80780 -5.84150 4.42071 -2.70121 3 O1.34 7.80784 -5.84100 -4.42137 -2.70121 3 O1.34 7.80784 6.74936 2.84824 -2.70121 3 O1.34 7.80787 -0.90786 -7.26952 -2.70121 3 O1.35 7.80812 3.28876 5.69611 4.35046 3 O2.11 7.88594 -6.57752 -0.00019 4.35046 3 O2.12 7.88608 3.28876 -5.69649 4.35046 3 O2.13 7.88622 -1.64438 2.84796 -7.21336 3 O2.14 7.92763 3.28876 -0.00019 -7.21336 3 O2.14 7.92770 -1.64438 -2.84834 -7.21336 3 O2.14 7.92777 -2.46657 7.12000 3.39018 2 Co4.11 8.26267 -4.93298 5.69602 3.39018 2 Co4.11 8.26270 4.93330 5.69602 3.39018 2 Co4.12 8.26289 7.39971 1.42370 3.39018 2 Co4.12 8.26293 -7.39971 1.42407 3.39018 2 Co4.12 8.26299 2.46657 7.12037 3.39018 2 Co4.12 8.26299 7.39971 -1.42408 3.39018 2 Co4.12 8.26299 -2.46657 -7.12037 3.39018 2 Co4.12 8.26299 -7.39971 -1.42445 3.39018 2 Co4.12 8.26306 -4.93298 -5.69658 3.39018 2 Co4.12 8.26309 4.93330 -5.69658 3.39018 2 Co4.13 8.26329 2.46657 -7.12075 3.39018 2 Co4.13 8.26332 4.04485 7.00569 2.30071 3 O3.19 8.41034 -8.08969 -0.00019 2.30071 3 O3.20 8.41049 4.04485 -7.00607 2.30071 3 O3.21 8.41065 2.38090 4.12308 6.94012 3 O1.36 8.41628 2.38040 4.12336 6.94012 3 O1.36 8.41628 -4.76130 0.00009 6.94012 3 O1.36 8.41637 2.38090 -4.12346 6.94012 3 O1.36 8.41646 2.38040 -4.12374 6.94012 3 O1.36 8.41646 4.02528 6.97123 -2.70121 3 O1.37 8.49102 -8.05006 0.00009 -2.70121 3 O1.38 8.49118 4.02478 -6.97189 -2.70121 3 O1.39 8.49133 END
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feff.inp