Fork @ GitHub
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 feff8 file was generated by Demeter 0.9.26 * Demeter written by and copyright (c) Bruce Ravel, 2006-2019 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * title = Gallium oxide * title = Ga2 O3 * title = Zachariasen, W H * title = Untersuchungen ueber die Kristallstruktur von Sesquioxyden und * title = Verbindungen ABO~3~ * space = R -3 c :R * a = 5.31000 b = 5.31000 c = 5.31000 * alpha = 55.60000 beta = 55.60000 gamma = 55.60000 * rmax = 7.96500 core = Ga1 * polarization = 0 0 0 * shift = 0 0 0 * atoms * # el. x y z tag * Ga 0.10000 0.10000 0.10000 Ga1 * O 0.70000 0.80000 0.25000 O1 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 9.306 microns, unit edge step: 10.960 microns * specific gravity: 6.549 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00045 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Gallium oxide TITLE Ga2 O3 TITLE Zachariasen, W H TITLE Untersuchungen ueber die Kristallstruktur von Sesquioxyden und TITLE Verbindungen ABO~3~ * Ga K edge energy = 10367 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 4.74265 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 31 Ga 2 2 0.001 1 31 Ga 2 2 2 2 8 O 1 1 3 ATOMS * this list contains 212 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Ga1 0.00000 -0.40859 -0.31201 1.37530 2 O1.1 1.46825 1.43006 -0.08100 -0.32267 2 O1.1 1.46825 -0.81718 0.95851 -0.75448 2 O1.1 1.46825 0.81718 2.26199 1.19261 1 Ga1.1 2.68453 -0.61288 2.34299 1.51528 2 O1.2 2.85680 1.63435 1.30348 1.94709 2 O1.2 2.85680 1.22577 2.57400 -0.18269 2 O1.2 2.85680 -1.22577 -0.39301 2.59243 1 Ga1.2 2.89442 2.86012 -0.39301 -0.20721 1 Ga1.2 2.89442 -1.22577 1.91702 -1.78892 1 Ga1.2 2.89442 -2.45153 -1.69649 0.36538 2 O1.3 3.00360 1.22577 -2.73600 -0.18269 2 O1.3 3.00360 -0.61288 -0.65698 -2.86607 2 O1.3 3.00360 0.81718 -3.04801 1.19261 1 Ga1.3 3.37350 -3.26871 -0.73798 -0.38910 1 Ga1.3 3.37350 0.81718 -0.73798 -3.18874 1 Ga1.3 3.37350 -0.61288 -2.96701 1.51528 2 O1.4 3.38745 -2.86012 -0.42598 -1.76440 2 O1.4 3.38745 1.63435 -1.69649 -2.43426 2 O1.4 3.38745 -2.04294 2.65500 1.39982 1 Ga1.4 3.63072 -2.04294 -2.65500 1.39982 1 Ga1.4 3.63072 2.04294 0.34497 2.98153 1 Ga1.4 3.63072 2.04294 2.65500 -1.39982 1 Ga1.4 3.63072 2.04294 -2.65500 -1.39982 1 Ga1.4 3.63072 -2.04294 -0.34497 -2.98153 1 Ga1.4 3.63072 3.26871 -1.35152 0.82723 2 O1.5 3.63254 -2.65583 -0.08100 2.47697 2 O1.5 3.63254 -0.40859 1.99802 -3.00605 2 O1.5 3.63254 -0.81718 -1.35152 3.62688 2 O1.6 3.95583 3.67730 -0.31201 -1.42434 2 O1.6 3.95583 -2.65583 2.22902 -1.90438 2 O1.6 3.95583 -1.22577 -3.39298 -1.78892 1 Ga1.5 4.02679 -2.45153 3.61351 0.36538 2 O1.7 4.38189 1.22577 0.26397 4.19866 2 O1.7 4.38189 3.47300 2.34299 -1.28436 2 O1.7 4.38189 -0.81718 -4.35149 -0.75448 2 O1.8 4.49138 -2.65583 -3.08098 -1.90438 2 O1.8 4.49138 -0.40859 -3.31198 -3.00605 2 O1.8 4.49138 -2.86012 2.57400 2.61695 2 O1.9 4.65341 3.47300 0.03297 3.09699 2 O1.9 4.65341 1.63435 3.61351 -2.43426 2 O1.9 4.65341 1.63435 -4.00652 1.94709 2 O1.10 4.74494 -2.86012 -2.73600 2.61695 2 O1.10 4.74494 -4.69877 -0.65698 -0.06642 2 O1.10 4.74494 3.47300 -2.96701 -1.28436 2 O1.10 4.74494 -2.45153 0.61353 -4.01597 2 O1.10 4.74494 1.22577 -0.42598 -4.56404 2 O1.10 4.74494 1.43006 -2.39103 4.05868 2 O1.11 4.92290 -4.49447 1.99802 -0.20640 2 O1.11 4.92290 3.26871 0.95851 -3.55412 2 O1.11 4.92290 4.08588 -2.31003 1.58171 1 Ga1.6 4.95303 -4.08588 -0.00000 2.79965 1 Ga1.6 4.95303 0.00000 -2.31003 4.38135 1 Ga1.6 4.95303 -4.08588 2.31003 -1.58171 1 Ga1.6 4.95303 4.08588 -0.00000 -2.79965 1 Ga1.6 4.95303 0.00000 2.31003 -4.38135 1 Ga1.6 4.95303 3.26871 3.95848 0.82723 2 O1.12 5.19984 -0.40859 4.99799 1.37530 2 O1.12 5.19984 1.43006 2.91897 4.05868 2 O1.12 5.19984 0.00000 5.31000 0.00000 1 Ga1.7 5.31000 0.00000 -5.31000 0.00000 1 Ga1.7 5.31000 4.08588 2.99997 1.58171 1 Ga1.7 5.31000 0.00000 2.99997 4.38135 1 Ga1.7 5.31000 -4.08588 -2.99997 -1.58171 1 Ga1.7 5.31000 0.00000 -2.99997 -4.38135 1 Ga1.7 5.31000 -4.90306 0.95851 2.04517 2 O1.13 5.39828 3.67730 -2.62203 2.95701 2 O1.13 5.39828 1.43006 2.22902 -4.70403 2 O1.13 5.39828 3.67730 2.68797 2.95701 2 O1.14 5.43062 -0.81718 3.95848 3.62688 2 O1.14 5.43062 1.43006 5.22900 -0.32267 2 O1.14 5.43062 5.31165 0.26397 1.39902 2 O1.15 5.49914 -2.45153 1.30348 4.74673 2 O1.15 5.49914 -0.61288 4.65302 -2.86607 2 O1.15 5.49914 -4.49447 -3.31198 -0.20640 2 O1.16 5.58678 1.43006 -5.39100 -0.32267 2 O1.16 5.58678 -0.81718 -2.04147 -5.13583 2 O1.16 5.58678 4.90306 -0.04804 2.77432 1 Ga1.8 5.63375 -3.26871 2.26199 3.99226 1 Ga1.8 5.63375 0.81718 -0.04804 5.57396 1 Ga1.8 5.63375 -3.26871 4.57202 -0.38910 1 Ga1.8 5.63375 4.90306 2.26199 -1.60703 1 Ga1.8 5.63375 0.81718 4.57202 -3.18874 1 Ga1.8 5.63375 -1.22577 4.91699 2.59243 1 Ga1.9 5.69210 2.86012 2.60696 4.17414 1 Ga1.9 5.69210 2.86012 4.91699 -0.20721 1 Ga1.9 5.69210 -5.31165 1.91702 1.01073 1 Ga1.10 5.73674 2.86012 -2.70304 4.17414 1 Ga1.10 5.73674 2.86012 1.91702 -4.58856 1 Ga1.10 5.73674 -0.40859 -5.62201 1.37530 2 O1.17 5.80219 -4.90306 -2.04147 -2.33618 2 O1.17 5.80219 1.43006 -3.08098 -4.70403 2 O1.17 5.80219 -0.61288 0.03297 5.89664 2 O1.18 5.92849 5.72024 1.30348 -0.85256 2 O1.18 5.92849 -2.86012 4.88402 -1.76440 2 O1.18 5.92849 4.90306 -3.04801 -1.60703 1 Ga1.11 5.99274 -3.26871 1.57204 -4.77045 1 Ga1.11 5.99274 -3.26871 -3.04801 3.99226 1 Ga1.11 5.99274 6.12883 0.34497 0.18188 1 Ga1.12 6.14122 2.04294 -4.96503 2.98153 1 Ga1.12 6.14122 -2.04294 0.34497 5.78118 1 Ga1.12 6.14122 -6.12883 -0.34497 -0.18188 1 Ga1.12 6.14122 -2.04294 4.96503 -2.98153 1 Ga1.12 6.14122 2.04294 -0.34497 -5.78118 1 Ga1.12 6.14122 5.51594 -2.39103 1.25903 2 O1.19 6.14230 -4.49447 -0.31201 4.17495 2 O1.19 6.14230 -0.81718 3.26853 -5.13583 2 O1.19 6.14230 -4.90306 3.26853 -2.33618 2 O1.20 6.33885 -0.40859 -2.62203 5.75666 2 O1.20 6.33885 5.51594 -0.08100 -3.12232 2 O1.20 6.33885 5.51594 2.91897 1.25903 2 O1.21 6.36641 -2.65583 5.22900 2.47697 2 O1.21 6.36641 3.26871 1.64846 5.20858 2 O1.21 6.36641 -0.40859 2.68797 5.75666 2 O1.21 6.36641 -0.81718 6.26851 -0.75448 2 O1.21 6.36641 3.67730 4.99799 -1.42434 2 O1.21 6.36641 -5.31165 -3.39298 1.01073 1 Ga1.13 6.38338 -1.22577 -5.70301 2.59243 1 Ga1.13 6.38338 2.86012 -5.70301 -0.20721 1 Ga1.13 6.38338 -5.31165 -1.08296 -3.37063 1 Ga1.13 6.38338 2.86012 -3.39298 -4.58856 1 Ga1.13 6.38338 -1.22577 -1.08296 -6.17027 1 Ga1.13 6.38338 -2.65583 -5.39100 2.47697 2 O1.22 6.50013 3.26871 -4.35149 -3.55412 2 O1.22 6.50013 -4.49447 -1.00196 -4.58776 2 O1.22 6.50013 1.63435 -1.00654 6.32844 2 O1.23 6.61312 -4.69877 4.65302 -0.06642 2 O1.23 6.61312 5.31165 2.57400 -2.98234 2 O1.23 6.61312 -2.86012 -5.73598 -1.76440 2 O1.24 6.64792 -0.61288 -5.96698 -2.86607 2 O1.24 6.64792 -2.45153 -4.69647 -4.01597 2 O1.24 6.64792 1.22577 -5.04603 4.19866 2 O1.25 6.67785 -2.45153 -4.00652 4.74673 2 O1.25 6.67785 -6.53742 0.61353 -1.21633 2 O1.25 6.67785 5.31165 -2.73600 -2.98234 2 O1.25 6.67785 -4.69877 1.65304 -4.44777 2 O1.25 6.67785 3.47300 -0.65698 -5.66571 2 O1.25 6.67785 2.04294 5.65497 2.98153 1 Ga1.14 6.71132 -2.04294 -5.65497 -2.98153 1 Ga1.14 6.71132 5.72024 -1.00654 3.52880 2 O1.26 6.79608 -4.69877 2.34299 4.31493 2 O1.26 6.79608 1.22577 4.88402 -4.56404 2 O1.26 6.79608 -4.90306 -4.35149 2.04517 2 O1.27 6.86718 3.67730 -5.62201 -1.42434 2 O1.27 6.86718 -2.65583 -0.77095 -6.28573 2 O1.27 6.86718 -3.26871 -6.04798 -0.38910 1 Ga1.15 6.88578 0.81718 -6.04798 -3.18874 1 Ga1.15 6.88578 -3.26871 -3.73796 -4.77045 1 Ga1.15 6.88578 -2.86012 1.88405 -6.14575 2 O1.28 7.03564 -6.94600 -0.42598 1.03525 2 O1.28 7.03564 3.47300 -5.27703 3.09699 2 O1.28 7.03564 -4.69877 -2.96701 4.31493 2 O1.28 7.03564 5.72024 -4.00652 -0.85256 2 O1.28 7.03564 1.63435 0.61353 -6.81562 2 O1.28 7.03564 1.63435 6.61348 1.94709 2 O1.29 7.08523 3.47300 5.34297 3.09699 2 O1.29 7.08523 1.22577 5.57397 4.19866 2 O1.29 7.08523 -6.74171 2.22902 0.89527 2 O1.30 7.15686 3.26871 -3.66154 5.20858 2 O1.30 7.15686 3.67730 1.99802 -5.80570 2 O1.30 7.15686 -4.08588 5.31000 2.79965 1 Ga1.16 7.26144 -4.08588 -5.31000 2.79965 1 Ga1.16 7.26144 4.08588 0.68995 5.96306 1 Ga1.16 7.26144 4.08588 5.31000 -2.79965 1 Ga1.16 7.26144 4.08588 -5.31000 -2.79965 1 Ga1.16 7.26144 -4.08588 -0.68995 -5.96306 1 Ga1.16 7.26144 -2.45153 -7.00649 0.36538 2 O1.31 7.43199 -4.69877 -3.65696 -4.44777 2 O1.31 7.43199 1.22577 -5.73598 -4.56404 2 O1.31 7.43199 5.31165 -5.04603 1.39902 2 O1.32 7.45877 -6.53742 -1.69649 3.16503 2 O1.32 7.45877 -0.61288 1.65304 -7.24742 2 O1.32 7.45877 3.26871 -6.66152 0.82723 2 O1.33 7.46623 -6.74171 -3.08098 0.89527 2 O1.33 7.46623 -0.40859 -1.00196 -7.38740 2 O1.33 7.46623 -4.69877 -5.96698 -0.06642 2 O1.34 7.59524 1.63435 -7.00649 -2.43426 2 O1.34 7.59524 -2.86012 -3.42595 -6.14575 2 O1.34 7.59524 -0.81718 -6.66152 3.62688 2 O1.35 7.62875 -6.74171 -0.77095 -3.48609 2 O1.35 7.62875 3.67730 -3.31198 -5.80570 2 O1.35 7.62875 0.81718 7.57199 1.19261 1 Ga1.17 7.70877 4.90306 5.26196 2.77432 1 Ga1.17 7.70877 0.81718 5.26196 5.57396 1 Ga1.17 7.70877 -7.35459 -0.73798 2.41055 1 Ga1.18 7.77466 4.90306 -5.35804 2.77432 1 Ga1.18 7.77466 0.81718 -5.35804 5.57396 1 Ga1.18 7.77466 -7.35459 1.57204 -1.97080 1 Ga1.18 7.77466 4.90306 -0.73798 -5.98839 1 Ga1.18 7.77466 0.81718 1.57204 -7.57009 1 Ga1.18 7.77466 5.31165 5.57397 1.39902 2 O1.36 7.82560 -0.61288 7.65299 1.51528 2 O1.36 7.82560 1.63435 4.30346 6.32844 2 O1.36 7.82560 6.12883 -4.96503 0.18188 1 Ga1.19 7.88968 -6.12883 2.65500 4.19947 1 Ga1.19 7.88968 -6.12883 -2.65500 4.19947 1 Ga1.19 7.88968 6.12883 -1.96505 4.56324 1 Ga1.19 7.88968 -2.04294 -4.96503 5.78118 1 Ga1.19 7.88968 2.04294 -1.96505 7.36288 1 Ga1.19 7.88968 -6.12883 4.96503 -0.18188 1 Ga1.19 7.88968 6.12883 2.65500 -4.19947 1 Ga1.19 7.88968 6.12883 -2.65500 -4.19947 1 Ga1.19 7.88968 -6.12883 1.96505 -4.56324 1 Ga1.19 7.88968 2.04294 4.96503 -5.78118 1 Ga1.19 7.88968 -2.04294 1.96505 -7.36288 1 Ga1.19 7.88968 -4.49447 4.99799 4.17495 2 O1.37 7.91267 5.51594 0.60895 5.64039 2 O1.37 7.91267 3.26871 6.26851 -3.55412 2 O1.37 7.91267 -0.61288 -5.27703 5.89664 2 O1.38 7.93681 -6.94600 1.88405 -3.34611 2 O1.38 7.93681 5.72024 -1.69649 -5.23391 2 O1.38 7.93681 END
Save as
feff.inp