July 2008 - Ifeffit - millenia.cars.aps.anl.gov

Debye-Waller factors for metal oxides ?
by Ian James Drake 16 Apr '09

16 Apr '09

Hi, There is little discussion over the significance of fitted Debye-Waller factors (ss2) found for metal centers in metal oxides of heterogeneous catalysts. I am searching for a better way of determining how reasonable these values are in the fits I get. 1. Are phenomenological models like the correlated Debye model and Einstein model appropriate? It seems that Debye temperatures are hard to find for oxides. 2. Is there an equivalent value for ss2 in x-ray crystallography data that I can refer to for comparison in these materials? What should I look for in reviewing published x-ray crystallographic data? 3. Is the temperature dependence reported for the ss2 for some metals (like Cu and Al) similar to their respective oxides? For example, in Debye-Waller factor calculations reported for Al metal by R.C.G Killean (in J.Phys.F: Metal Phys., v. 4, pg. 1908, 1974), the ss2 changes by a factor of three between 25C and 300C. Would I expect a factor of three increase in crystalline zeolites (AlO4 structural units). 4. Specific to my work: I have studied Al containing oxides at temperatures between 25 and 300 C. I would like to quantify coordination changes by doing EXAFS fitting of the Al K-edge data. The EXAFS was taken at temperature and I observe no change in the broadening of the data. Likewise, the fitting shows no sensitivity in the Debye-Waller factor. It is nearly constant at 0.001 A over the temperatures of interest. Since ss2 and the coordination number (CN) are correlated, I would like a way to bind the error on the fitted CN by modeling real physical changes in the Debye-Waller factors. Do you have any suggestions? Looking forward to your thoughts. Ian Drake Graduate Student UC Berkeley

9 21

New Method for Normalization?
by Barton, David (DG) 30 Mar '09

30 Mar '09

XANES Aficionados, I know most users on this list are hard-core EXAFS analysts, but some of us use XANES analysis to decipher mixed phases or use it to get structural clues when data quality isn't sufficient for EXAFS analysis. Anyway, I have a question for those interested in quantitative analysis of XANES or those that are willing to offer an opinion on methods to normalize raw spectra to get reliable, repeatable comparisons of near-edge features. Has anyone considered using the methods of Penner-Hahn to normalize their data to get reliable intensities of near-edge features? The reference to their method of normalization is below: J. Synchrotron Rad. (2005). 12, 506-510 [doi:10.1107/S0909049504034193] "A method for normalization of X-ray absorption spectra" T.-C. Weng, G. S. Waldo and J. E. Penner-Hahn It is my understanding the Ifeffit uses a linear function to remove the pre-edge and a quadratic for the post-edge and that the Athena's flatten is a subtraction of these functions. This is an excellent method under most scenarios since the background is usually fairly smooth and can be well approximated by a quadratic equation. Personally, I have had only a few rare cases where the quadratic function on the post-edge was not sufficient to reliably normalize the data and in those cases a third-order polynomial was sufficient. Does anyone else have an opinion on using alternative normalization routines? Dave _________________________________ David Barton The Dow Chemical Company

12 22

Ifeffit Ok on BlueWhite64, ...
by Chachi Rojas 03 Feb '09

03 Feb '09

Hi Matt Ifeffit run perfectely (thanks Matt) after installed by your scripts on RC1. Now, a question for Bruce try to install horae-065, but, error message is below: ---------- === The Ifeffit wrapper, Athena, Artemis, and Hephaestus === This is linux. Checking dependencies ... Tk is not installed. Download the latest from http://search.cpan.org/search?module=Tk Failed dependencies. Not installing athena and artemis. ------ Tk modules (version 8.4.15) were installed on /usr, but perl Makefile.PL it does not recognize Some idea Ch. > Date: Wed, 22 Aug 2007 15:56:26 -0500 > From: "Matt Newville" <newville(a)cars.uchicago.edu> > Subject: [Ifeffit] Ifeffit and gfortran (was: iffefit compile on > BlueWhite64) > To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <b8522e3d0708221356y37280877v86ac576fe9b6b96c(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Hi Chachi, all > > I believe I have a source kit that will build correctly for you using > gfortran. I've tested on three different generations of Fedora/Redhat > linux systems, one with only g77, one with only gfortran, and one with > both, and the installation now works on all of them. > > Please try > http://cars9.uchicago.edu/~ifeffit/src/ifeffit-1.2.10_rc1.tar.gz > > With this tar ball, you will need to install pgplot: > tar xvzf ifeffit-1.2.10_rc1.tar.gz > cd ifeffit-1.2.10 > sh PGPLOT_install > ./configure > make > make install > > (doing the two 'install steps' with sufficient privilege). Again, you > need to install PGPLOT with the provided script. Both the PGPLOT and > Ifeffit installations will use gfortran if available, and g77 if > gfortran is not available. I think it would not be too difficult to > attempt to use Intel's ifort compiler or g95, though I do not know > that it's needed-- all linux distribution come with gcc so have > easy-to-use packages for gfortran (and, for "legacy", g77). > > I did get horae-065 and the python wrappers to build with no trouble > (once the Tk modules were installed) on all systems, though I haven't > done much more than trivial testing. > > Since I tested only on a few linux boxes, I'd be interested in hearing > reports for other systems. > > I'll wait a few days (or more) to hear reports before uploading this > as ifeffit-1.2.10. > > --Matt >

8 9

several FEFF-questions
by Bosman, Eckhard 11 Aug '08

11 Aug '08

Hello, i read in the FEFF 8.4 manual, that the 6 modules are executed in ascending order. But now i'm confused concerning the modules 3 till 5. In module 3 the full multiple scattering is calculated. But only after this module the path enumeration (module 4) and the scattering amplitudes (module 5) are computed. I thought the path enumeration and the scattering amplitudes are required for calculation of the full multiple scattering? Why are these quantities calculated after the fms module? In my opinion this doesn't make sense. Another question affects the paper (page 9 and 10) of Zabinsky et al (attached). In the section "path enumeration" (respectively one side bevor) he introduced the quantity r_tot = total path length and R = r_tot/2 = effective path length. My question is, what is the meaning of the effective path length? In my opinion r_tot is the way and the way back? And R < r_tot is the path length without negligible contributions (scattering amplitude,...), is this right? The next question concerns the XANES-Card. What is the meaning of k respectively xkmax? In my opinion k is the wavenumber (of the photo electron wave?) which occurs in the xmu.dat in the third column, isn't it? Many thanks for your help! best regards, Eckhard

2 1

[OT] Ball&sticks open source Perl/Python libraries
by Mauro Rovezzi 31 Jul '08

31 Jul '08

Dear all, I'm sorry if I introduce an off-topic (OT) subject but I would like to ask if you have knowledge of a simple ball&stick open source library that could be called from Perl or Python in order to generate "on the fly" theoretical paths visualization (or any atomic structure). At the moment the simplest (and useful!) utility I have found is XBS (http://ihp02.ihp-ffo.de/~msm/) but it is not the best solution because it needs input files and the output quality is low. Thanks for your help, Mauro -- Mauro Rovezzi <rovezzi(a)esrf.fr> PhD student - GILDA BM08 c/o ESRF (Grenoble, FR)

2 1

reference spectra for Cu(OH)2
by Zajac, Dariusz 30 Jul '08

30 Jul '08

Hi all, as now we have a time for XAS spectra requests, I would like to ask you also for one. I need spectra of Cu(OH)_{2}. If someone could help I would preciate. Thanks in advance darek ------------------------------------------------------------------------ dr. Zajac Dariusz A. Deutsches Elektronen-Synchrotron -Hasylab phone: +49-40-8998-2932 Notkestr. 85 fax: +49-40-8998-2787 22607 Hamburg e-mail: dariusz.zajac(a)desy.de Germany ------------------------------------------------------------------------

4 7

Re: [Ifeffit] Ifeffit Digest, Vol 65, Issue 21
by sankaran anantharaman 30 Jul '08

30 Jul '08

Hi Darek, If you have not found the spectrum in the database, here you go... -Sankaran Uni Stuttgart ! ! Comments %c EXAFS-Scan started at 28-Nov-2006 00:54:18, ended 02:23:54 Name: cuoh2_00002 from 8689 to 10175.77 Cu 0.8mu, MOT8 at 62.2 Counter readings are offset corrected and normalized to 1s, the offsets are: C1 0 C2 0 C3 0 C5 0 C1 0.1 C2 0.1 C3 0.1 C5 0 ! ! Parameter %p ! ! The EXAFS Scan Regions ! ! Energy Delta Sample_Time Edge Power ! 8689 1 1 0 0 ! 8949 0.5 1 0 0 ! 9019 0.818 1 8979 1 ! 10179 0 0 0 0 ! ENERGY = 8979 THETA2 = 12.72019 THETA1 = 12.72019 MC2_Z = 33.63474 EXIT_SLIT_TOP = 0.5000014 EXIT_SLIT_BOTTOM = -0.5 EXIT_SLIT_LEFT = 4 EXIT_SLIT_RIGHT = -4 SAMPLE_HEIGHT = 62.2 REFERENCE_HEIGHT = 40.01077 MONO_ENTR_SLIT = -60 PLANE_MIRR_SLIT = 0.5000793 PLANE_MIRR_THETA = -0.1680022 PLANE_MIRR_TRANSL = -32 PLANE_MIRR_HEIGHT = 0 REFL_SLIT_TOP = 2 REFL_SLIT_BOTTOM = -2 REFL_SLIT_LEFT = 8.5 REFL_SLIT_RIGHT = -7.5 TORO_MIRR_THETA = 0.01400023 TORO_MIRR_TRANSL = 5.7 TORO_MIRR_RHO_OLD = -0.5101779 TORO_MIRR_HEIGHT = 2.6 WHITE_SLIT_TOP = 0.9 WHITE_SLIT_BOTTOM = -0.9 TORO_MIRR_RHO = -0.4290012 MOT26 = -73 SAMPLE_HEIGHT_OLD = 24.50071 SAMPLE_RHO = 93 DET_VER = 10.5 MOT30 = 0 HE_KRYO_HEIGHT = 78.89 SAMPLE_HORIZONTAL = 84 ! ! Data %d Col 1 CUOH2_00002 FLOAT Col 2 CUOH2_00002 FLOAT Col 3 CUOH2_00002_REF FLOAT Col 4 cuoh2_00002_C1_SCAN_C1 FLOAT Col 5 cuoh2_00002_C2_SCAN_C2 FLOAT Col 6 cuoh2_00002_C3_SCAN_C3 FLOAT Col 7 cuoh2_00002_C5_SCAN_C4 FLOAT Col 8 CUOH2_00002_IDORIS FLOAT Col 9 CUOH2_00002_DELTA FLOAT Col 10 CUOH2_00002_SAMPLE_TIME FLOAT 8688.999 -0.9160514 -1.616946 79421 198505 1000005 582 140.702 1 1 8690.005 -0.916195 -1.616891 79414 198516 1000005 582 140.6929 1 1 8690.995 -0.9167968 -1.616227 79419 198648 1000006 581 140.6842 1 1 8692.002 -0.9169251 -1.616085 79420 198676 1000005 581 140.674 1 1 8692.992 -0.9172173 -1.616071 79398 198679 1000006 581 140.6638 1 1 8694 -0.9173985 -1.61589 79398 198715 1000006 581 140.6554 1 1 8695.007 -0.9175774 -1.616 79375 198693 1000006 581 140.6465 1 1 8695.998 -0.9180022 -1.61531 79396 198830 1000005 582 140.637 1 1 8697.006 -0.9181758 -1.6152 79391 198852 1000006 581 140.6282 1 1 8697.998 -0.9184055 -1.615411 79356 198810 1000005 581 140.6196 1 1 8699.006 -0.9188882 -1.614879 79360 198916 1000006 581 140.6109 1 1 8699.998 -0.919215 -1.614577 79358 198976 1000006 582 140.6004 1 1 8701.006 -0.9190844 -1.614758 79354 198940 1000006 581 140.5925 1 1 8702 -0.9195341 -1.614271 79357 199037 1000006 581 140.5798 1 1 8703.009 -0.9196827 -1.614235 79348 199044 1000006 582 140.5725 1 1 8704.002 -0.9202557 -1.613763 79340 199138 1000006 581 140.5607 1 1 8704.995 -0.9202415 -1.614004 79322 199090 1000006 581 140.5531 1 1 8706.005 -0.9206479 -1.613522 79328 199186 1000006 581 140.5436 1 1 8706.998 -0.9208564 -1.613352 79325 199220 1000006 581 140.5332 1 1 8707.992 -0.9210504 -1.61332 79312 199226 1000005 580 140.524 1 1 8709.004 -0.9215401 -1.612919 79305 199306 1000005 581 140.5152 1 1 8709.998 -0.9218105 -1.612548 79313 199380 1000005 581 140.5069 1 1 8710.993 -0.9218587 -1.612589 79306 199372 1000006 581 140.4979 1 1 8712.004 -0.9224178 -1.612042 79305 199481 1000006 580 140.4869 1 1 8712.999 -0.9223476 -1.612111 79305 199467 1000005 581 140.4789 1 1 8713.994 -0.9228746 -1.611686 79297 199552 1000006 581 140.4701 1 1 8715.007 -0.9229347 -1.611626 79297 199564 1000006 581 140.4633 1 1 8716.003 -0.9232742 -1.611475 79282 199594 1000005 581 140.4522 1 1 8716.999 -0.9237504 -1.61105 79278 199679 1000006 581 140.4415 1 1 8717.995 -0.9235653 -1.611261 79276 199637 1000006 581 140.4301 1 1 8718.992 -0.9242787 -1.610533 79277 199782 1000005 580 140.4213 1 1 8720.005 -0.9240496 -1.610915 79265 199706 1000006 581 140.4116 1 1 8721.002 -0.9245644 -1.610298 79273 199829 1000005 581 140.4038 1 1 8722 -0.9251846 -1.609943 79252 199900 1000005 581 140.3925 1 1 8722.997 -0.9253718 -1.609719 79255 199945 1000006 581 140.3823 1 1 8723.995 -0.9256028 -1.609589 79247 199971 1000006 581 140.3733 1 1 8724.993 -0.9256823 -1.609458 79251 199997 1000005 581 140.364 1 1 8726.008 -0.925855 -1.609564 79229 199976 1000006 581 140.3555 1 1 8727.006 -0.9264488 -1.608869 79237 200115 1000006 581 140.344 1 1 8728.005 -0.9264717 -1.608884 79234 200112 1000006 580 140.338 1 1 8729.004 -0.927026 -1.608544 79217 200180 1000006 581 140.3279 1 1 8730.003 -0.9269611 -1.608609 79217 200167 1000006 581 140.3182 1 1 8731.003 -0.9277296 -1.60779 79221 200331 1000006 581 140.3119 1 1 8732.002 -0.9276711 -1.607974 79211 200294 1000005 581 140.3007 1 1 8733.002 -0.9277956 -1.607825 79213 200324 1000006 582 140.2908 1 1 8734.003 -0.9280737 -1.60785 79189 200319 1000006 582 140.2835 1 1 8735.003 -0.9282715 -1.607501 79201 200389 1000006 581 140.273 1 1 8736.004 -0.9286039 -1.607421 79181 200405 1000006 581 140.2634 1 1 8737.005 -0.9287407 -1.607246 79184 200440 1000006 581 140.2543 1 1 8738.006 -0.9291416 -1.606998 79172 200490 1000007 580 140.2447 1 1 8739.007 -0.9293418 -1.606847 79168 200520 1000006 581 140.236 1 1 8739.992 -0.929958 -1.606269 79165 200636 1000006 581 140.2262 1 1 8740.994 -0.9298488 -1.606593 79148 200571 1000006 581 140.2196 1 1 8741.996 -0.9302292 -1.606149 79153 200660 1000006 581 140.2088 1 1 8742.998 -0.9306677 -1.605712 79153 200748 1000007 581 140.1994 1 1 8744.001 -0.9305344 -1.605756 79160 200739 1000006 581 140.1887 1 1 8745.004 -0.9311802 -1.605502 79129 200790 1000006 581 140.1833 1 1 8746.006 -0.9314628 -1.605143 79135 200862 1000006 581 140.1717 1 1 8746.993 -0.9318132 -1.604919 79125 200907 1000006 581 140.1613 1 1 8747.997 -0.9318757 -1.605034 79111 200884 1000006 581 140.1561 1 1 8749 -0.9325858 -1.604387 79106 201014 1000006 581 140.1431 1 1 8750.005 -0.9325852 -1.604501 79097 200991 1000006 581 140.1333 1 1 8750.991 -0.932791 -1.604257 79100 201040 1000006 581 140.1257 1 1 8751.996 -0.9329993 -1.604162 79091 201059 1000005 580 140.1168 1 1 8753.001 -0.9332858 -1.604053 79077 201081 1000006 581 140.1051 1 1 8754.006 -0.9335842 -1.603615 79088 201169 1000005 581 140.0964 1 1 8754.994 -0.9340215 -1.603318 79077 201229 1000006 580 140.089 1 1 8756 -0.9343268 -1.603138 79067 201265 1000005 580 140.0784 1 1 8757.006 -0.933955 -1.603561 79063 201180 1000006 581 140.0686 1 1 8757.994 -0.9349874 -1.602478 79067 201398 1000006 581 140.0589 1 1 8759 -0.9348328 -1.602861 79049 201321 1000006 581 140.0515 1 1 8760.007 -0.9350347 -1.602836 79035 201326 1000006 581 140.0409 1 1 8760.997 -0.9354887 -1.60223 79047 201448 1000006 580 140.0314 1 1 8762.004 -0.9356693 -1.602151 79039 201464 1000006 581 140.0201 1 1 8762.994 -0.9357593 -1.602224 79026 201449 1000005 581 140.0117 1 1 8764.002 -0.9361541 -1.601843 79025 201526 1000006 581 140.0029 1 1 8764.993 -0.9364461 -1.601639 79018 201567 1000006 580 139.9928 1 1 8766 -0.9369649 -1.60102 79026 201692 1000006 580 139.9855 1 1 8766.992 -0.9367937 -1.60143 79007 201609 1000005 580 139.9747 1 1 8768 -0.9372631 -1.601 79004 201696 1000006 581 139.9644 1 1 8768.992 -0.9377688 -1.60038 79013 201821 1000006 580 139.9571 1 1 8770.001 -0.9377069 -1.600682 78994 201760 1000006 581 139.9463 1 1 8770.993 -0.9379404 -1.600473 78992 201802 1000005 581 139.9344 1 1 8772.002 -0.938574 -1.599815 78994 201935 1000006 581 139.9287 1 1 8772.995 -0.9387199 -1.599885 78977 201921 1000006 581 139.9177 1 1 8774.005 -0.9390368 -1.599568 78977 201985 1000006 581 139.908 1 1 8774.998 -0.9392062 -1.599449 78973 202009 1000006 581 139.8988 1 1 8776.009 -0.9393038 -1.599502 78961 201998 1000005 581 139.8904 1 1 8777.002 -0.9398196 -1.599038 78957 202092 1000006 580 139.8799 1 1 8777.996 -0.939939 -1.599261 78930 202047 1000006 581 139.873 1 1 8779.007 -0.9400718 -1.598988 78941 202102 1000005 581 139.8622 1 1 8780.002 -0.9404982 -1.598499 78946 202201 1000006 581 139.8542 1 1 8780.996 -0.9407615 -1.598285 78942 202244 1000005 581 139.846 1 1 8782.008 -0.9411249 -1.598024 78934 202297 1000006 580 139.8362 1 1 8783.003 -0.9412766 -1.598113 78915 202279 1000006 581 139.8263 1 1 8783.998 -0.9413125 -1.598127 78911 202276 1000005 581 139.8191 1 1 8784.993 -0.941655 -1.597748 78914 202353 1000006 581 139.8055 1 1 8786.006 -0.9417889 -1.597435 78928 202416 1000005 581 139.7979 1 1 8787.002 -0.942345 -1.597184 78904 202467 1000006 581 139.7871 1 1 8787.998 -0.9426057 -1.597075 78892 202489 1000005 582 139.7815 1 1 8788.995 -0.9430081 -1.596483 78907 202609 1000006 581 139.7697 1 1 8790.008 -0.9426519 -1.597283 78872 202447 1000006 581 139.7613 1 1 8791.005 -0.9436069 -1.596227 78880 202661 1000006 581 139.7515 1 1 8792.002 -0.9436469 -1.59639 78864 202628 1000006 581 139.7449 1 1 8793 -0.9438987 -1.595871 78885 202733 1000006 580 139.7354 1 1 8793.997 -0.9439424 -1.59598 78873 202711 1000006 581 139.7269 1 1 8794.995 -0.9440198 -1.596118 78856 202683 1000006 581 139.718 1 1 8795.994 -0.9443827 -1.595768 78855 202754 1000006 581 139.7064 1 1 8796.992 -0.9447399 -1.595486 78849 202811 1000005 581 139.699 1 1 8798.007 -0.9448519 -1.595413 78846 202826 1000006 581 139.6903 1 1 8799.006 -0.9452216 -1.595043 78846 202901 1000006 581 139.6779 1 1 8800.005 -0.9456637 -1.594639 78843 202983 1000006 581 139.6713 1 1 8801.005 -0.9456754 -1.594944 78818 202921 1000005 581 139.6606 1 1 8802.005 -0.9462643 -1.594278 78824 203056 1000005 582 139.6509 1 1 8803.004 -0.9464955 -1.594289 78805 203054 1000006 581 139.6404 1 1 8804.004 -0.9465467 -1.594137 78813 203085 1000006 581 139.6337 1 1 8805.004 -0.9468311 -1.593979 78803 203117 1000006 581 139.6222 1 1 8806.005 -0.9468906 -1.594096 78789 203093 1000005 581 139.6141 1 1 8807.006 -0.9473912 -1.593546 78793 203205 1000006 581 139.6044 1 1 8808.007 -0.947979 -1.593033 78787 203309 1000005 581 139.5968 1 1 8809.008 -0.9478374 -1.59329 78778 203257 1000006 581 139.5856 1 1 8809.992 -0.9481491 -1.592876 78786 203341 1000005 581 139.5781 1 1 8810.994 -0.9487299 -1.592474 78772 203423 1000006 581 139.5689 1 1 8811.996 -0.9484674 -1.592596 78783 203398 1000005 581 139.5594 1 1 8812.999 -0.9487922 -1.592361 78776 203446 1000006 580 139.549 1 1 8814.001 -0.9490617 -1.592218 78766 203475 1000006 582 139.5415 1 1 8815.003 -0.9495506 -1.591804 78760 203559 1000005 581 139.5314 1 1 8816.006 -0.9497918 -1.591653 78753 203590 1000006 581 139.5231 1 1 8816.992 -0.9498103 -1.591824 78738 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-0.677959 74619.65 86797.52 170978.4 581.0945 132.3343 3.304 4.02 9635.13 -0.1526105 -0.6808423 74609.66 86910.64 171695.5 580.6931 132.3148 3.312 4.04 9638.46 -0.1541539 -0.6839367 74584.48 87015.52 172435.5 581.0345 132.2906 3.321 4.06 9641.771 -0.155229 -0.6872216 74585.96 87110.84 173192.4 581.0345 132.2697 3.329 4.06 9645.106 -0.1563264 -0.6902695 74557.35 87173.04 173845.1 581.3726 132.2444 3.338 4.08 9648.443 -0.1576396 -0.6930559 74545.34 87273.53 174531.1 581.3726 132.2243 3.346 4.08 9651.782 -0.1590856 -0.694926 74544.88 87399.27 175109.8 581.2195 132.1987 3.354 4.1 9655.145 -0.1602329 -0.6998059 74520.49 87470.98 176110.7 581.2195 132.1783 3.363 4.1 9658.508 -0.1612843 -0.7020082 74510.68 87551.46 176661.4 581.3107 132.1532 3.371 4.12 9661.875 -0.1613601 -0.7037202 74494.91 87539.56 176940 581.3107 132.1316 3.379 4.12 9665.264 -0.161964 -0.7079502 74481.41 87576.57 177765.2 581.401 132.1089 3.388 4.14 9668.635 -0.1636027 -0.7100335 74475.12 87712.8 178413 581.1594 132.0814 3.396 4.14 9672.029 -0.1654434 -0.7135688 74455.05 87850.73 179326.5 581.25 132.065 3.404 4.16 9675.447 -0.1670275 -0.7177311 74449.28 87983.18 180345.9 581.25 132.0414 3.413 4.16 9678.865 -0.1684386 -0.7207624 74437.56 88093.55 181120.3 580.8613 132.015 3.421 4.18 9682.287 -0.1698493 -0.7242538 74435.17 88215.08 182004.5 581.3397 131.9954 3.429 4.18 9685.711 -0.1711606 -0.7287945 74427.86 88322.15 183054.8 581.4286 131.9715 3.438 4.2 9689.138 -0.1727789 -0.7319559 74415.48 88450.48 183901.2 581.4286 131.9484 3.446 4.2 9692.587 -0.1742982 -0.7335671 74405.22 88572.75 184452.4 581.2797 131.9289 3.455 4.22 9696.04 -0.175603 -0.7363582 74399.05 88681.05 185194.1 581.5166 131.9023 3.463 4.22 9699.514 -0.1769844 -0.7391478 74363.21 88760.85 185878.5 581.368 131.8767 3.471 4.24 9702.99 -0.17828 -0.7411693 74359.67 88871.7 186487.3 581.368 131.8507 3.48 4.24 9706.472 -0.1797653 -0.7452549 74354.92 88998.12 187517.1 581.2206 131.8294 3.488 4.26 9709.953 -0.1810132 -0.7473871 74330.75 89080.27 188090.8 581.4554 131.8056 3.496 4.26 9713.459 -0.1824195 -0.7516828 74319.62 89192.29 189138.1 581.7757 131.783 3.505 4.28 9716.945 -0.183632 -0.7557339 74303.27 89280.84 190094.4 581.3084 131.757 3.513 4.28 9720.477 -0.1852446 -0.7564353 74277.91 89394.41 190469.8 581.6279 131.7345 3.521 4.3 9723.989 -0.18661 -0.7602264 74269.77 89506.74 191433.5 581.3953 131.71 3.53 4.3 9727.525 -0.1882126 -0.7622097 74262.03 89640.97 192101.2 581.4814 131.6872 3.538 4.32 9731.064 -0.1897114 -0.7663843 74245.6 89755.55 193151.4 581.4814 131.6647 3.546 4.32 9734.605 -0.1913879 -0.7673346 74223.96 89879.95 193603 581.106 131.6408 3.555 4.34 9738.149 -0.1924753 -0.7704337 74219.12 89971.88 194402.5 581.3364 131.6174 3.563 4.34 9741.717 -0.1941731 -0.7727069 74201.38 90103.21 195129.4 581.1926 131.5921 3.571 4.36 9745.286 -0.1954897 -0.7756405 74198.62 90218.58 195953.2 581.1926 131.5687 3.58 4.36 9748.879 -0.1972325 -0.7773853 74178.08 90350.91 196583.3 581.2785 131.5416 3.588 4.38 9752.454 -0.1983988 -0.7814649 74165.75 90441.32 197584.5 581.5068 131.5199 3.597 4.38 9756.053 -0.2000841 -0.7825196 74158.86 90585.45 198108.2 581.5909 131.4965 3.605 4.4 9759.674 -0.2010596 -0.787679 74146.59 90658.86 199294.3 581.8182 131.4742 3.613 4.4 9763.278 -0.2027545 -0.7890071 74126.47 90788.01 199843.4 581.4479 131.4521 3.622 4.42 9766.905 -0.2042531 -0.7915499 74112.67 90907.23 200615.4 581.6742 131.4262 3.63 4.42 9770.535 -0.2055488 -0.7944462 74093.7 91001.8 201406.5 581.5315 131.4013 3.638 4.44 9774.168 -0.2070249 -0.7970237 74077.25 91115.99 202179.7 581.7568 131.3792 3.647 4.44 9777.824 -0.2082031 -0.8031633 74061.88 91204.48 203622.4 581.6143 131.3541 3.655 4.46 9781.482 -0.2097286 -0.8047759 74045.52 91323.54 204217.3 581.8386 131.3307 3.663 4.46 9785.145 -0.2112285 -0.8070495 74033.48 91445.76 204956 581.4732 131.3036 3.672 4.48 9788.809 -0.2126778 -0.8099405 74019.2 91560.71 205807.8 581.4732 131.2805 3.68 4.48 9792.497 -0.2138429 -0.8145974 74001.34 91645.34 206959.6 581.1111 131.2562 3.688 4.5 9796.188 -0.2153694 -0.8171718 73995.78 91778.45 207794.4 581.5555 131.2299 3.697 4.5 9799.882 -0.2169705 -0.8197341 73985.4 91912.61 208632.1 581.8584 131.2065 3.705 4.52 9803.579 -0.2188276 -0.8212922 73976.21 92072.02 209319.8 581.0573 131.1819 3.713 4.54 9807.299 -0.2202323 -0.8233477 73951.54 92170.7 209975.3 581.0573 131.1584 3.722 4.54 9811.022 -0.2214481 -0.8277655 73920.84 92244.52 211073.9 581.579 131.132 3.73 4.56 9814.748 -0.2229134 -0.8313667 73930.7 92392.11 212174.3 581.579 131.1076 3.739 4.56 9818.498 -0.2242077 -0.8357968 73902.62 92476.64 213311.4 581.441 131.0814 3.747 4.58 9822.229 -0.2259346 -0.8372965 73884.5 92613.76 213948.2 581.6594 131.0585 3.755 4.58 9825.985 -0.2275993 -0.8394876 73886.74 92770.88 214781.3 581.3044 131.0333 3.764 4.6 9829.764 -0.2289489 -0.8420216 73863.7 92867.18 215549.8 581.3044 131.0102 3.772 4.6 9833.525 -0.2301332 -0.8469578 73846.54 92955.63 216822.7 581.6017 130.9845 3.78 4.62 9837.311 -0.2316851 -0.8518745 73840.7 93092.64 218212.6 581.1688 130.9587 3.789 4.62 9841.1 -0.2331145 -0.8530397 73824.36 93205.17 218731 580.819 130.9328 3.797 4.64 9844.89 -0.2347148 -0.8559673 73814.88 93342.46 219695.5 580.6035 130.9058 3.805 4.64 9848.705 -0.2361134 -0.8592763 73788.84 93440.13 220654.3 581.1159 130.8839 3.814 4.66 9852.524 -0.2375821 -0.8624155 73785.62 93573.39 221663.7 581.1159 130.8582 3.822 4.66 9856.346 -0.2389406 -0.866123 73765.81 93675.43 222729.7 580.9829 130.8306 3.83 4.68 9860.17 -0.240465 -0.8694502 73750.22 93798.51 223765.6 580.9829 130.8087 3.839 4.68 9864.019 -0.2416302 -0.8724822 73746.38 93902.98 224695.1 581.4894 130.7789 3.847 4.7 9867.849 -0.2433288 -0.8744358 73720.64 94029.79 225438.5 581.2766 130.7556 3.856 4.7 9871.702 -0.2449749 -0.8757373 73718.86 94182.42 226098.5 581.1441 130.7328 3.864 4.72 9875.581 -0.2466001 -0.8782026 73696.83 94307.42 226957.4 581.1441 130.7064 3.872 4.72 9879.443 -0.2476443 -0.882942 73674.9 94377.85 228205.9 581.2236 130.6818 3.881 4.74 9883.327 -0.2493295 -0.8849612 73670.05 94530.8 229037.8 581.0127 130.6553 3.889 4.74 9887.216 -0.2505484 -0.8890806 73644.95 94613.86 230185.3 581.3025 130.6294 3.897 4.76 9891.127 -0.2520224 -0.8923002 73628.57 94732.35 231216.8 581.3025 130.6058 3.906 4.76 9895.021 -0.2531911 -0.8955087 73615.06 94825.73 232188.5 581.5899 130.5789 3.914 4.78 9898.939 -0.2547251 -0.897184 73602.92 94955.64 232896.4 581.3807 130.5542 3.922 4.78 9902.861 -0.2562643 -0.8992658 73585 95078.75 233684.4 581.25 130.5272 3.931 4.8 9906.787 -0.2575805 -0.9034094 73567.91 95181.88 234909.2 581.25 130.5025 3.939 4.8 9910.735 -0.2590616 -0.9044798 73555.8 95307.26 235470.5 581.3278 130.4763 3.947 4.82 9914.688 -0.2602722 -0.9104101 73539.41 95401.45 237105.2 581.5353 130.4504 3.956 4.82 9918.644 -0.2615568 -0.9142758 73534.71 95517.97 238314.2 581.6116 130.4231 3.964 4.84 9922.603 -0.2632515 -0.9167878 73518.18 95658.47 239265.1 581.405 130.3946 3.972 4.84 9926.564 -0.2646601 -0.9183254 73502.47 95772.84 239919.8 581.0699 130.3719 3.981 4.86 9930.552 -0.2662603 -0.9214873 73466.46 95879.22 240946.9 580.8642 130.3465 3.989 4.86 9934.541 -0.2677618 -0.9252858 73465.57 96022.12 242224.4 581.1475 130.3204 3.998 4.88 9938.534 -0.2690301 -0.9300012 73451.84 96126.02 243632.6 581.5574 130.2921 4.006 4.88 9942.553 -0.2706184 -0.933166 73441.84 96265.71 244760 582.0408 130.2672 4.014 4.9 9946.574 -0.2723669 -0.9340918 73425.91 96413.27 245362.2 581.4286 130.2403 4.023 4.9 9950.578 -0.2735913 -0.9381644 73398.17 96494.91 246572.2 581.3008 130.2155 4.031 4.92 9954.627 -0.2755136 -0.9409024 73400.41 96683.53 247731.5 581.504 130.1908 4.039 4.92 9958.658 -0.2770178 -0.9434696 73389.88 96815.18 248706.5 581.3765 130.164 4.048 4.94 9962.714 -0.2779255 -0.9507638 73368.83 96875.3 250682.8 581.5789 130.1392 4.056 4.94 9966.753 -0.279907 -0.9512416 73344.96 97035.88 251218.3 581.25 130.1112 4.064 4.96 9970.837 -0.2812562 -0.9547032 73332.66 97150.6 252387.5 581.4516 130.0859 4.073 4.96 9974.902 -0.2827646 -0.958266 73315.66 97274.7 253611.8 581.5261 130.0606 4.081 4.98 9978.974 -0.2844347 -0.9605305 73301.2 97418.07 254561.4 581.3253 130.0328 4.089 4.98 9983.066 -0.2862177 -0.9627611 73293 97581 255556.6 581.4 130.005 4.098 5 9987.165 -0.2873286 -0.9677265 73266.53 97654.19 257021.3 581.2749 129.9807 4.106 5.02 9991.288 -0.2889409 -0.9701182 73261.75 97805.38 258035.7 581.2749 129.9503 4.115 5.02 9995.393 -0.2902907 -0.9737609 73244.84 97914.88 259267.3 581.3492 129.928 4.123 5.04 9999.523 -0.2918433 -0.9756314 73240.28 98060.91 260140.1 581.3492 129.9023 4.131 5.04 10003.66 -0.2937176 -0.9782977 73223.32 98222.13 261263.4 581.4229 129.8761 4.14 5.06 10007.79 -0.2948881 -0.9833791 73201.98 98308.5 262825.3 581.2253 129.8505 4.148 5.06 10011.93 -0.2965294 -0.985831 73194.29 98459.65 263875.6 581.1024 129.8213 4.156 5.08 10016.1 -0.2980552 -0.9879006 73178.55 98588.78 264769.1 581.2992 129.7939 4.165 5.08 10020.27 -0.2989719 -0.9939678 73154.71 98647.06 266537.8 580.9804 129.7717 4.173 5.1 10024.44 -0.3009697 -0.9957541 73139.02 98823.14 267491 581.1765 129.7409 4.181 5.1 10028.62 -0.3022175 -1.000394 73134.38 98940.23 269053.3 581.4453 129.7136 4.19 5.12 10032.8 -0.3035528 -1.00374 73104.69 99032.23 270206.1 581.4453 129.6855 4.198 5.12 10037 -0.3049954 -1.004922 73079.96 99141.64 270824.7 580.7393 129.659 4.206 5.14 10041.21 -0.3067298 -1.005635 73069.84 99300 271450.8 580.9338 129.6328 4.215 5.14 10045.42 -0.3081777 -1.009801 73054.27 99422.68 272920.6 581.3954 129.605 4.223 5.16 10049.64 -0.309582 -1.012877 73037.21 99539.15 274082.2 581.3954 129.5743 4.232 5.16 10053.88 -0.3105683 -1.016986 73020.85 99615.06 275420.7 581.4672 129.5518 4.24 5.18 10058.12 -0.3121064 -1.019782 72999.62 99739.38 276536.5 581.2742 129.523 4.248 5.18 10062.38 -0.3135855 -1.021047 72995.2 99880.97 277279.4 580.9615 129.4976 4.257 5.2 10066.63 -0.3147411 -1.025627 72978.27 99973.27 278809.8 580.9615 129.4716 4.265 5.2 10070.88 -0.3162828 -1.028625 72959.2 100101.3 280005.2 581.4177 129.4412 4.273 5.22 10075.16 -0.3174573 -1.032887 72938.12 100190 281450.4 581.4177 129.4168 4.282 5.22 10079.45 -0.3187815 -1.037973 72934.73 100318.1 283247.2 581.6794 129.3876 4.29 5.24 10083.74 -0.3202578 -1.040198 72920.23 100446.4 284240.8 581.8702 129.3656 4.298 5.24 10088.03 -0.3216768 -1.043282 72895.81 100555.3 285427.9 581.749 129.3376 4.307 5.26 10092.35 -0.323152 -1.045373 72871.48 100670.1 286352.1 581.5589 129.3069 4.315 5.26 10096.65 -0.3248683 -1.046986 72874.43 100847.2 287318.8 581.6288 129.2836 4.323 5.28 10100.98 -0.3260214 -1.051646 72851.13 100931.2 288901.5 581.8182 129.2527 4.332 5.28 10105.31 -0.3278494 -1.052939 72827.16 101082.6 289709.2 580.9434 129.2268 4.34 5.3 10109.66 -0.3293603 -1.056046 72798.11 101195.1 290933.9 581.3207 129.1986 4.348 5.3 10114 -0.3306668 -1.060307 72789.09 101314.8 292522 581.3909 129.173 4.357 5.32 10118.36 -0.3323018 -1.063432 72773.87 101459.4 293856.2 581.5789 129.1455 4.365 5.32 10122.73 -0.333741 -1.065545 72758.23 101583.7 294838.8 581.4606 129.117 4.374 5.34 10127.1 -0.3353355 -1.070271 72740.07 101720.4 296634.1 581.6479 129.0906 4.382 5.34 10131.48 -0.3369642 -1.074219 72736.2 101880.8 298276.8 581.3433 129.0607 4.39 5.36 10135.88 -0.3385116 -1.077082 72719.21 102014.7 299525.4 581.3433 129.034 4.399 5.36 10140.28 -0.3399971 -1.081194 72695.91 102133.6 301110.2 581.2267 129.0084 4.407 5.38 10144.69 -0.3415332 -1.083918 72693.3 102287 302384.9 581.4126 128.9791 4.415 5.38 10149.1 -0.3433089 -1.086838 72674.07 102441.7 303727.8 581.2963 128.9538 4.424 5.4 10153.52 -0.3447922 -1.090293 72658.7 102572 305166.8 581.4814 128.9231 4.432 5.4 10157.97 -0.3461569 -1.094603 72633.95 102677.1 306798.7 581.9188 128.8965 4.44 5.42 10162.39 -0.3477357 -1.096089 72625.83 102827.9 307706.3 581.9188 128.8687 4.449 5.42 10166.84 -0.3492052 -1.100713 72596.51 102937.5 309461.9 581.6176 128.8397 4.457 5.44 10171.3 -0.3507942 -1.104715 72591.91 103094.7 311177.2 581.6176 128.8124 4.465 5.44 10175.78 -0.3524879 -1.107431 72563.19 103228.6 312428.8 581.685 128.7832 4.465 5.46

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reference spetra fo CoSi
by Cserháti Csaba 30 Jul '08

30 Jul '08

Dear all, I would like to ask if anyone has a reference spectra of CoSi. I would appreciate if someone could help. Thanks in advance! Csaba Cserhati P.S. I have already checked the databases you offered to Darek.

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Proper link for Lytle Database
by Carlo Segre 29 Jul '08

29 Jul '08

Hello All: I have reworked the database web site a bit and I would appreciate it if the following URL is used to access it in the future. It would make my life a lot easier if I knew where users entered the database. http://ixs.iit.edu/database/ I took the liberty of continuing the association with the IXAS. If there is an objection, please let me know. Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org

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Zn xanes
by Michel Jaouen 25 Jul '08

25 Jul '08

Hi everybody, I wish to know if somedody can send me a reference xanes spectrum for pure Zn (ascii file)? That would be great.... Thank you everybody Michel -- __________________________________________ Michel Jaouen Universite de Poitiers - UFR Sciences - SP2MI Laboratoire de Physique des Matériaux (PhyMat) UMR 6630-CNRS Boulevard Pierre et Marie Curie - Teleport 2 BP 30179 86962 Futuroscope - Chasseneuil Cedex France Tel : (33) 5 49 49 67 37 Fax : (33) 5 49 49 66 92 e-mail : Michel.Jaouen(a)univ-poitiers.fr __________________________________________

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