December 2002 - Ifeffit - millenia.cars.aps.anl.gov

ifeffit and Mac OSX
by Matt Newville 04 Jul '04

04 Jul '04

Hi Raja, On Mon, 7 Oct 2002, rajasekaran swaminathan wrote: > Hi Matt, > > I tried again over the past few days to install the binary > installer on my mac (OS X.2). I couldn't find an attached aquaterm > / pgplot demo. The Aquaterm program opens, but I cannot see any > windows come out from that application. I mean, it is just like a > blank application. When I type ifeffit on Terminal app, it doesnt > recognise the presence of ifeffit in the ifeffitosx directory. i.e. > it says that the command is not found. The executable works > perfectly well on a Windows machine, and I was wondering whether > there are any such equivalents for a Macintosh machine. I also dont > think that the installer comes with athena/artemis/tkatoms etc.. Do > you have any other recommendations to resolve this issue? Also,if > it is possible, can I get a CD of these programs for a Macintosh > equivalent to an executable version for the Windows? > > I appreciate your help in this regard. I have used the binary installer once on a OS 10.1 system. It worked for me (after following the simple included instructions, of course) and plotting with Aquaterm did work. I haven't tried 10.2. I know the Mac binary installer does not include athena, artemis, or tkatoms. I believe it only provides the command-line ifeffit. I'm not sure I can answer many other questions about it. I don't know enough about it or 10.2 v. 10.1 issues to know how well it would work with 10.2. If the aquaterm/pgplot demos don't work, I'd guess it's a more serious problem and that the binary installer may not work. Is the Fink / X-Windows / PGPLOT installation procedure too big of a hassle? I know that can work, and that athena will work too. I also believe that the instructions are simpler for 10.2 than 10.1 (especially with respect to getting perl/Tk to work), but haven't tried this myself. I'm copying this message to the ifeffit mailing list, hoping that someone else may have better answers to these questions. How necessary is a complete binary installer for Mac OSX? Thanks, --Matt

4 4

Athena 0.8.008 and Artemis 0.5.004
by Bruce Ravel 13 Dec '02

13 Dec '02

Hi Folks, I just uploaded new source code tarballs and new windows executables for the two programs to my web site. This release is mostly about bug fixes. You can read about those in the change logs. Athena has two big new features. 1. A dialog for fitting Gaussians/Lorentzians and an arctangent to near-edge peaks. See the "Analysis" menu. It is currently undocumented, but you should be able to figure it out by poking at the buttons. Here's a screenshot: http://leonardo.phys.washington.edu/~ravel/software/exafs/images/athena/pea… 2. An option at the bottom of the "Edit" menu for generating reports about the background removal and FT parameters for all the data groups. The options for these reports are plain text, Excel spreadsheet files, or comma-separated-value (csv) spreadsheets. The other new thing, which is relevant to Unix and Mac OSX users is a change to the build scripts. I have modified the Makefile.PL to incorporate a suggestion Matt had for avoiding the problems that several people reported this week regarding difficulties finding the PGPLOT library during the build of the ifeffit wrapper. The new build script works for me. I trust you will let me know if you have any problems. Special thanks this time to Adam Webb and Paul Fons who both found ways to crash Athena this week. Happily, they will both now have to start searching for new ways. Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

1 0

Re: [Ifeffit] Max OS X woes -- Solution ?
by Paul Fons 13 Dec '02

13 Dec '02

Some observations. In conjunction with the initialization file from fink there are path variables set that tell where the fink pgplot directory is (presumably on other Unixes as well). In terms of moving away from pgplot, I have been using a crystallographic library that uses blt (written in tcl) that is an extension to tcl/Tk. This is free and has scientific graphics functionality and also is being continually updated. The web site is: http://sourceforge.net/projects/blt/. The advantage here is that this is a write-once use everywhere library. The downside is that it is in tcl/Tk so you would have to interface via some intermediate code from fortran, but I suspect Bruce knows a lot more about Tk than I. The blurb on sourceforge states: The BLT Toolkit is an extension to Tcl and Tk. It adds new commands and widgets to the Tcl interpreter. Included widgets are 2D graph, barchart, stripchart, tab notebook, and tree viewer. Also in looking over the fink list, there is a gnu library called plotlibs (http://www.gnu.org/software/plotutils/) which is a device independent library that outputs in just about every format available. This is callable from fortran or c and also would seem to support a format a windows viewer could use (I think other than a blt/java route windows will always have to be different -- Bill Gates wants it that way) (from the web site) GNU libplot and libplotter support all the output formats mentioned above (X11, SVG, PNG, PNM, pseudo-GIF, WebCGM, Illustrator format, idraw-editable Postscript, PCL 5, Fig format, HP-GL/2, ReGIS, Tektronix, and GNU Metafile). They can produce animated pseudo-GIFs, and smooth, double-buffered animations on any X Window System display. The libplot imaging model is similar to Postscript's. In any output format, they can draw the following. • Graphical objects such as lines, circles and ellipses, points, and marker symbols; also paths. A path is defined as in Postscript as a sequence of line segments, arcs (either circular or elliptic), or Bezier curve segments (either quadratic or cubic). Paths may be open or closed, and they may be dashed. The filling of paths is supported (fill color, as well as pen color, may be set arbitrarily). • Text strings, in many fonts. Text strings may include subscripts and superscripts, and may include characters chosen from more than one font in a typeface. The X11, SVG, WebCGM, Illustrator, Postscript, and xfig drivers support the 35 standard Postscript fonts, and the SVG, Illustrator, PCL 5 and HP-GL/2 drivers support the 45 standard PCL 5 fonts. All drivers support a set of 22 Hershey vector fonts. This includes HersheyCyrillic, a Russian font that uses the KOI8-R encoding, and HersheyEUC, a Japanese font that uses the 8-bit EUC-JP encoding. Japanese text strings may include both syllabic characters (Hiragana and Katakana) and ideographic characters (Kanji). A library of over 600 Kanji is built in. When using libplot or libplotter, a programmer draws vector graphics in a `user frame', rather than in the device frame. As in Postscript, the user frame may be transformed into the device frame by an arbitrary affine map. Scaling, rotation, shearing, and translation are all supported. On Friday, December 13, 2002, at 08:17 AM, Matt Newville wrote: > Bruce, Paul, > >> Solving the problem at the level of ifeffit's build doesn't quite >> address the horae problem. The whole point of putting Ifeffit.pm and >> the wrapper in the horae tarball was one-stop shopping for perl-y >> goodness. However, it may suffice if the ifeffit C program, when >> invoked with a --pgplot_dir command line flag, writes the location of >> pgplot to STDOUT and exits. Then I could use perl's exec command in >> the Makefile.PL to set the compiler's -L flag properly. I normally >> avoid exec because I don't understand how it works on Windows. But I >> don't have Makefile.PL compile the wrapper on Windows, so it should be >> ok. > > See, I think ifeffit's build *should* solve horae's problem on > Unixes (Mac OS X included). Windows is inherently different. On > Unix, the issue of how to link to Ifeffit lib, PGPLOT lib (any > extra libs like X, png, ...) and generic C libs on any particular > machine are all fully determined when Ifeffit's Makefile is run. > > So Ifeffit's build can write all the needed build info without > relying on ExtUtils::F77, OS-specific switches, or any hardwired > values. In fact, an easily parsed Config.mak is built and > installed. In perl, this could be used like this: > > $iff_path = `ifeffit -i`; > chomp $iff_path; > $iff_path =~ s/ $//g; > $file = "$iff_path/config/Config.mak"; > open(F,$file) or die "no file $file .. Ifeffit not installed?\n"; > my @keys = ('LIB_IFF','LIB_PLT','LIB_F77','INC_IFF'); > my %build; > while(<F>){ > chomp; > foreach $i (@keys) { > if (/^$i[ ]*=(.*)/) { $build{$i} = $1;} > } > } > close(F) > foreach $i (@keys){ print "$i: $build{$i}\n";} > > I'm sure it could be done more elegantly... But Ifeffit's build > should be fixed to make sure it finds /sw/lib/pgplot and not > /sw/pgplot for PGPLOT on MacOS X. > >> Actually fink is way better than RPM. (More precisely, debian's >> apt-get is way better than RPM. Fink's cleverness was to use apt-get >> but the credit for an amazing packaging system goes to those clever >> debian folks.) > > I can agree that Fink is clever, and that apt is more clever than > RPM. I may even agree that apt is _better_ than RPM. That's not > high praise. All binary package systems are painful. Like, Fink > can just up and decide to move PGPLOT, and we're screwed. > >> And, yes, pgplot is a thorn in my side. Adam Webb at the U of >> Alberta had the linux equivalent of this problem the other day. > > What was the linux problem? PGPLOT_install should work fine on > all linuxes. Or did Adam do something silly like rely on a > binary package from debian... Oh, wait a second. > > I'd much prefer a plotting lib that could be built with ifeffit, > not relying on a separate library, and worked better on Windows. > I'd be willing to use python/blt myself, but some people still > like perl, so something that works in C/Fortran is needed. > PLPLOT is a possibility, so is using R, or wxWindows. PLPLOT is > the most like PGPLOT, but less stable than PGPLOT (no, really), > but at least they're working on it. R is straight C (GPL'ed), > and probably a LOT of work to use, but makes lovely plots. > > --Matt > > Paul Fons, Ph.D. Senior Staff Researcher Photonics Institute National Institute for Advanced Industrial Science & Technology Tsukuba, JAPAN 305-8568 email: paul-fons(a)aist.go.jp tel. +81-298-61-5636 fax: +81-298-61-5615 The lines below are in Japanese 主任研究官　ポール・フォンス産業技術総合研究所光技術研究部門つくば市茨城県　 305-8568

1 0

more Max OS X woes!
by Matt Newville 12 Dec '02

12 Dec '02

Maurizio, Patrick, everyone, It appears there are some serious problems getting the latest 'Ifeffit/Athena' running on Max OS X -- both 10.1 and 10.2. The sympton is gettting messages like dyld: perl Undefined symbols: _pgarro_ _pgask_ which means the Ifeffit perl module is no longer able to find the PGPLOT library. When this happens, older versions of athena are also broken. My guess is that this is related to the changes in horae's Makefile.PL for horae-007, but I haven't looked into it any further. I believe the workaround is to go back to the Ifeffit source distribution and reinstall the ifeffit perl module from there: cd ...../ifeffit_1.0b/wrappers/perl perl Makefile.PL make make install and then back-tracking to horae-006.tar.gz: http://feff.phys.washington.edu/~ravel/software/exafs/packages/horae-006.ta… At least, this worked on Patrick's laptop last week. It might be enough to simply backtrack to horae-006. Sorry for all the trouble, --Matt On Wed Dec 11, Maurizio Aiello <aiello(a)ge.cnr.it> wrote: > > Dear Matt, > I tried to install ona fresh Mac-osX 10.1.4 athena. I followed all steps > necessary, (it required ten hours of continuous compilation) for installing > everything. I replaced dynamic loader with the patched one, and in fact > now I dont' have multiple definition error. But when i run perl -e "use > ifeffit" or I run from within an xterm in Xdarwin the command athena the > answer is: > > [localhost:~] marzia% perl -e "use ifeffit" > dyld: perl Undefined symbols: > _pgarro_ > _pgask_ > ..... > > > If I substitute dyld with the original one now the error is (of course) > [localhost:~] marzia% athena > dyld: perl multiple definitions of symbol _LangExit > /Library/Perl/darwin/auto/Tk/Event/Event.bundle definition of _LangExit > /Library/Perl/darwin/auto/Tk/Tk.bundle definition of _LangExit > > > If I run ifeffit directly from command line it seems to work correctly. > > Can you help me? > Thanks a lot. > > P.S. I am a Unix-Network programmer, I'm doing this job for my wife, she is > a researcher. I don't have any knowledge on what these programs do, I only > compile and debug and so on :-)))) > > Thanks a lot > > Maurizio Aiello On Wed Dec 11, Patrick Allen <allen42(a)llnl.gov> wrote: > > This is entirely FYI: I couldn't resist and got Jaguar 10.2.2 going now. > I reinstalled nearly every package I could think of and got very close > with Athena and get the message: > > dyld: perl Undefined symbols: > _G77_getenv_0 > _pgarro_ > _pgask_ > _pgband_ > _pgbbuf_ > _pgbox_ > etc..... > Trace/BPT trap > > So for the moment, I chickened out and downloaded the whole darn thing > onto my Virtual PC partition on OSX. It works and I can play with my > PNC-CAT files with the latest programs. I'm looking forward to coming out to > Chicago more now. Seasons greetings!

3 3

occupancy numbers vs stochiometry with TkAtoms
by John J. Rehr 12 Dec '02

12 Dec '02

Hi Bruce, I have an inquiry about the Li XANES of a Li silicate Li4SiO4 with the following atoms.inp input file: ------------------------------------------------- title name: Li4SiO4 monoclinic structure title sites1: Si, O1-3, Li1-6 space = P 21/M a=5.14 b=6.10 c=5.30 beta=90.5 core = Li atoms # elem. x y z tag occ Si 0.6640 0.25 0.3252 Si 1. O 0.7737 0.0303 0.1842 O1 1. O 0.3526 0.25 0.3178 O2 1. O 0.7677 0.25 0.6210 O3 1. Li 0.165 0.009 0.174 Li1 0.667 Li 0.398 0.25 0.711 Li2 0.50 Li 0.164 0.25 0.644 Li 0.50 Li 0.398 0.964 0.150 Li4 0.333 Li 0.048 0.034 0.449 Li5 0.333 Li 0.057 0.25 0.981 Li6 0.334 ------------------------------------------------- The "confusing" thing, to me at least, is how TkAtoms interprets the occupation numbers, since the feff8 template gives the wrong stoichiometry for Li (should be identical to that for O, i.e. 8). POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 3 Li 1 1 0.001 1 14 Si 2 2 2 2 8 O 1 1 8 3 3 Li 1 1 18 Questions: 1) what is the recommended procedure for lattices with non-integer occupation? The Atoms documentation seems not very specific on this point, though it does emphasize the "confusing" aspects of the problem and the fact that it is easy to generate nonsense feff.inp. For example I could edit the feff.inp file that is generated and cut out *arbitrarily* some fraction of the atoms of a given tag, e.g., 2/3 of the Li1s, 1/2 of the Li2s, etc. But I also must edit the stoichiometry so the potentials come out right. But this procedure does seem arbitrary. Also, it appears that the Li atoms in this material are not all distinguishable so one has to take a linear combination FEFF runs for the different input Li sites. 2) can TkAtoms take the occupancy into account in determining the stoichiometry? Thanks much for your comments on this. Cheers, John Rehr The full feff.inp file is attached: * This feff8 input file was generated by TkAtoms 3.0beta7 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 TITLE name: Li4SiO4 monoclinic structure TITLE sites1: Si, O1-3, Li1-6 * Li K edge energy = 54.70 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 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 4.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 4.11922 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 3 Li 1 1 0.001 1 14 Si 2 2 2 2 8 O 1 1 8 3 3 Li 1 1 18 ATOMS * this list contains 720 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Li6 0.00000 0 0.55510 1.47010 1.01806 3 Li1 1.87237 1 0.55510 -1.47010 1.01806 3 Li1 1.87237 2 0.54996 0.00000 -1.79090 3 Li 1.87344 3 -1.14104 1.57990 -0.81154 3 Li1 2.11108 4 -1.14104 -1.57990 -0.81154 3 Li1 2.11108 5 0.87017 1.70983 -0.88315 2 O1 2.11203 6 0.87017 -1.70983 -0.88315 2 O1 2.11203 7 -1.45611 1.34017 1.08967 2 O1 2.25913 8 -1.45611 -1.34017 1.08967 2 O1 2.25913 9 1.75267 0.00000 -1.44630 3 Li2 2.27236 10 1.51933 0.00000 1.77178 2 O2 2.33400 11 -1.48695 0.00000 -1.89502 2 O3 2.40876 12 1.75267 1.74460 0.88040 3 Li4 2.62500 13 1.75267 -1.74460 0.88040 3 Li4 2.62500 14 -2.01994 0.00000 1.84189 1 Si 2.73363 15 -2.33861 1.30540 -0.67389 3 Li4 2.76176 16 -2.33861 -1.30540 -0.67389 3 Li4 2.76176 17 -0.04626 1.31760 2.48080 3 Li5 2.80938 18 -0.04626 -1.31760 2.48080 3 Li5 2.80938 19 -0.53968 1.73240 -2.27429 3 Li5 2.90944 20 -0.53968 -1.73240 -2.27429 3 Li5 2.90944 21 -0.04626 1.31760 -2.81920 3 Li5 3.11225 22 -0.04626 -1.31760 -2.81920 3 Li5 3.11225 23 -0.58594 3.05000 0.20651 3 Li6 3.11263 24 -0.58594 -3.05000 0.20651 3 Li6 3.11263 25 2.80119 1.30540 -0.71875 3 Li4 3.17291 26 2.80119 -1.30540 -0.71875 3 Li4 3.17291 27 -0.53968 1.73240 3.02571 3 Li5 3.52808 28 -0.53968 -1.73240 3.02571 3 Li5 3.52808 29 0.54996 0.00000 3.50910 3 Li 3.55193 30 3.11986 0.00000 1.79703 1 Si 3.60040 31 -3.38713 0.00000 -1.40144 3 Li2 3.66561 32 -1.48695 0.00000 3.40498 2 O3 3.71549 33 1.43401 3.05000 -1.63537 1 Si 3.74611 34 1.43401 -3.05000 -1.63537 1 Si 3.74611 35 0.90101 3.05000 2.10154 2 O3 3.81193 36 0.90101 -3.05000 2.10154 2 O3 3.81193 37 -1.13590 3.05000 1.99741 3 Li 3.81869 38 -1.13590 -3.05000 1.99741 3 Li 3.81869 39 1.51933 0.00000 -3.52822 2 O2 3.84144 40 -3.38713 1.74460 0.92526 3 Li4 3.92076 41 -3.38713 -1.74460 0.92526 3 Li4 3.92076 42 -2.01994 0.00000 -3.45811 1 Si 4.00484 43 -2.10526 3.05000 -1.56527 2 O2 4.02302 44 -2.10526 -3.05000 -1.56527 2 O2 4.02302 45 -3.62048 0.00000 1.81664 2 O2 4.05068 46 3.68370 1.34017 1.04481 2 O1 4.05676 47 3.68370 -1.34017 1.04481 2 O1 4.05676 48 3.65286 0.00000 -1.93988 2 O3 4.13600 49 -2.33861 3.05000 1.65281 3 Li2 4.18370 50 -2.33861 -3.05000 1.65281 3 Li2 4.18370 51 1.75267 0.00000 3.85370 3 Li2 4.23354 52 3.99877 1.57990 -0.85640 3 Li1 4.38402 53 3.99877 -1.57990 -0.85640 3 Li1 4.38402 54 2.80119 3.05000 1.60795 3 Li2 4.44238 55 2.80119 -3.05000 1.60795 3 Li2 4.44238 56 0.90101 3.05000 -3.19846 2 O3 4.51049 57 0.90101 -3.05000 -3.19846 2 O3 4.51049 58 0.55510 1.47010 -4.28194 3 Li1 4.56118 59 0.55510 -1.47010 -4.28194 3 Li1 4.56118 60 0.87017 4.39017 -0.88315 2 O1 4.56188 61 0.87017 -4.39017 -0.88315 2 O1 4.56188 62 3.03454 3.05000 -1.61012 2 O2 4.59385 63 3.03454 -3.05000 -1.61012 2 O2 4.59385 64 -1.13590 3.05000 -3.30259 3 Li 4.63679 65 -1.13590 -3.05000 -3.30259 3 Li 4.63679 66 -1.45611 1.34017 -4.21033 2 O1 4.65223 67 -1.45611 -1.34017 -4.21033 2 O1 4.65223 68 -4.26964 1.70983 -0.83830 2 O1 4.67505 69 -4.26964 -1.70983 -0.83830 2 O1 4.67505 70 3.11986 0.00000 -3.50297 1 Si 4.69087 71 -1.14104 4.52010 -0.81154 3 Li1 4.73200 72 -1.14104 -4.52010 -0.81154 3 Li1 4.73200 73 0.55510 4.62990 1.01806 3 Li1 4.77290 74 0.55510 -4.62990 1.01806 3 Li1 4.77290 75 1.75267 4.35540 0.88040 3 Li4 4.77666 76 1.75267 -4.35540 0.88040 3 Li4 4.77666 77 0.87017 1.70983 4.41685 2 O1 4.81552 78 0.87017 -1.70983 4.41685 2 O1 4.81552 79 -1.14104 1.57990 4.48846 3 Li1 4.89329 80 -1.14104 -1.57990 4.48846 3 Li1 4.89329 81 -4.58985 0.00000 -1.74605 3 Li 4.91074 82 -4.58471 1.47010 1.06291 3 Li1 4.93057 83 -4.58471 -1.47010 1.06291 3 Li1 4.93057 84 -0.53968 4.36760 -2.27429 3 Li5 4.95374 85 -0.53968 -4.36760 -2.27429 3 Li5 4.95374 86 3.65286 0.00000 3.36012 2 O3 4.96324 87 1.43401 3.05000 3.66463 1 Si 4.97879 88 1.43401 -3.05000 3.66463 1 Si 4.97879 89 -3.62048 0.00000 -3.48336 2 O2 5.02411 90 -3.70580 3.05000 -1.59052 1 Si 5.05620 91 -3.70580 -3.05000 -1.59052 1 Si 5.05620 92 1.75267 1.74460 -4.41960 3 Li4 5.06442 93 1.75267 -1.74460 -4.41960 3 Li4 5.06442 94 -1.45611 4.75983 1.08967 2 O1 5.09545 95 -1.45611 -4.75983 1.08967 2 O1 5.09545 96 -5.13980 0.00000 0.04485 3 Li6 5.14000 97 5.13980 0.00000 -0.04485 3 Li6 5.14000 98 -3.38713 0.00000 3.89856 3 Li2 5.16444 99 -2.10526 3.05000 3.73473 2 O2 5.26145 100 -2.10526 -3.05000 3.73473 2 O2 5.26145 101 -2.33861 3.05000 -3.64719 3 Li2 5.29845 102 -2.33861 -3.05000 -3.64719 3 Li2 5.29845 103 0.00000 0.00000 5.30000 3 Li6 5.30000 104 0.00000 0.00000 -5.30000 3 Li6 5.30000 105 -0.53968 4.36760 3.02571 3 Li5 5.34061 106 -0.53968 -4.36760 3.02571 3 Li5 5.34061 107 -2.33861 1.30540 4.62611 3 Li4 5.34547 108 -2.33861 -1.30540 4.62611 3 Li4 5.34547 109 -2.33861 4.79460 -0.67389 3 Li4 5.37693 110 -2.33861 -4.79460 -0.67389 3 Li4 5.37693 111 -0.04626 4.78240 2.48080 3 Li5 5.38775 112 -0.04626 -4.78240 2.48080 3 Li5 5.38775 113 4.00391 3.05000 1.95256 3 Li 5.39873 114 4.00391 -3.05000 1.95256 3 Li 5.39873 115 4.60012 1.73240 -2.31914 3 Li5 5.43514 116 4.60012 -1.73240 -2.31914 3 Li5 5.43514 117 4.55387 3.05000 0.16166 3 Li6 5.48328 118 4.55387 -3.05000 0.16166 3 Li6 5.48328 119 2.80119 1.30540 4.58125 3 Li4 5.52618 120 2.80119 -1.30540 4.58125 3 Li4 5.52618 121 2.80119 3.05000 -3.69205 3 Li2 5.54801 122 2.80119 -3.05000 -3.69205 3 Li2 5.54801 123 -0.04626 4.78240 -2.81920 3 Li5 5.55170 124 -0.04626 -4.78240 -2.81920 3 Li5 5.55170 125 -3.38713 4.35540 0.92526 3 Li4 5.59449 126 -3.38713 -4.35540 0.92526 3 Li4 5.59449 127 2.80119 4.79460 -0.71875 3 Li4 5.59924 128 2.80119 -4.79460 -0.71875 3 Li4 5.59924 129 -4.23880 3.05000 2.14639 2 O3 5.64596 130 -4.23880 -3.05000 2.14639 2 O3 5.64596 131 3.03454 3.05000 3.68988 2 O2 5.66799 132 3.03454 -3.05000 3.68988 2 O2 5.66799 133 4.60012 1.73240 2.98086 3 Li5 5.74873 134 4.60012 -1.73240 2.98086 3 Li5 5.74873 135 3.68370 1.34017 -4.25519 2 O1 5.78553 136 3.68370 -1.34017 -4.25519 2 O1 5.78553 137 5.09355 1.31760 2.43595 3 Li5 5.79777 138 5.09355 -1.31760 2.43595 3 Li5 5.79777 139 -3.38713 1.74460 -4.37474 3 Li4 5.80126 140 -3.38713 -1.74460 -4.37474 3 Li4 5.80126 141 -4.58985 0.00000 3.55395 3 Li 5.80494 142 -5.18606 1.31760 2.52566 3 Li5 5.91695 143 -5.18606 -1.31760 2.52566 3 Li5 5.91695 144 5.69490 1.47010 0.97320 3 Li1 5.96156 145 5.69490 -1.47010 0.97320 3 Li1 5.96156 146 -0.58594 3.05000 -5.09349 3 Li6 5.96569 147 -0.58594 -3.05000 -5.09349 3 Li6 5.96569 148 5.68976 0.00000 -1.83575 3 Li 5.97858 149 5.09355 1.31760 -2.86405 3 Li5 5.99025 150 5.09355 -1.31760 -2.86405 3 Li5 5.99025 151 -5.18606 1.31760 -2.77434 3 Li5 6.02730 152 -5.18606 -1.31760 -2.77434 3 Li5 6.02730 153 4.00391 3.05000 -3.34744 3 Li 6.04476 154 4.00391 -3.05000 -3.34744 3 Li 6.04476 155 -3.70580 3.05000 3.70948 1 Si 6.06594 156 -3.70580 -3.05000 3.70948 1 Si 6.06594 157 3.99877 4.52010 -0.85640 3 Li1 6.09548 158 3.99877 -4.52010 -0.85640 3 Li1 6.09548 159 0.00000 6.10000 0.00000 3 Li6 6.10000 160 0.00000 -6.10000 0.00000 3 Li6 6.10000 161 -4.23880 3.05000 -3.15361 2 O3 6.10042 162 -4.23880 -3.05000 -3.15361 2 O3 6.10042 163 3.68370 4.75983 1.04481 2 O1 6.10878 164 3.68370 -4.75983 1.04481 2 O1 6.10878 165 -4.26964 4.39017 -0.83830 2 O1 6.18111 166 -4.26964 -4.39017 -0.83830 2 O1 6.18111 167 3.99877 1.57990 4.44360 3 Li1 6.18319 168 3.99877 -1.57990 4.44360 3 Li1 6.18319 169 0.87017 4.39017 4.41685 2 O1 6.28803 170 0.87017 -4.39017 4.41685 2 O1 6.28803 171 6.00997 1.70983 -0.92801 2 O1 6.31700 172 6.00997 -1.70983 -0.92801 2 O1 6.31700 173 -0.58594 3.05000 5.50651 3 Li6 6.32199 174 -0.58594 -3.05000 5.50651 3 Li6 6.32199 175 0.55510 4.62990 -4.28194 3 Li1 6.33081 176 0.55510 -4.62990 -4.28194 3 Li1 6.33081 177 -5.67948 1.73240 -2.22944 3 Li5 6.34256 178 -5.67948 -1.73240 -2.22944 3 Li5 6.34256 179 0.54996 6.10000 -1.79090 3 Li 6.38120 180 0.54996 -6.10000 -1.79090 3 Li 6.38120 181 -4.26964 1.70983 4.46170 2 O1 6.40781 182 -4.26964 -1.70983 4.46170 2 O1 6.40781 183 -4.58471 1.47010 -4.23709 3 Li1 6.41355 184 -4.58471 -1.47010 -4.23709 3 Li1 6.41355 185 -1.14104 1.57990 -6.11154 3 Li1 6.41475 186 -1.14104 -1.57990 -6.11154 3 Li1 6.41475 187 1.75267 4.35540 -4.41960 3 Li4 6.44781 188 1.75267 -4.35540 -4.41960 3 Li4 6.44781 189 -1.14104 4.52010 4.48846 3 Li1 6.47144 190 -1.14104 -4.52010 4.48846 3 Li1 6.47144 191 0.87017 1.70983 -6.18315 2 O1 6.47396 192 0.87017 -1.70983 -6.18315 2 O1 6.47396 193 -5.72574 3.05000 0.25137 3 Li6 6.49229 194 -5.72574 -3.05000 0.25137 3 Li6 6.49229 195 1.75267 6.10000 -1.44630 3 Li2 6.50950 196 1.75267 -6.10000 -1.44630 3 Li2 6.50950 197 0.55510 1.47010 6.31806 3 Li1 6.51054 198 0.55510 -1.47010 6.31806 3 Li1 6.51054 199 -1.45611 4.75983 -4.21033 2 O1 6.51944 200 -1.45611 -4.75983 -4.21033 2 O1 6.51944 201 -6.28084 1.57990 -0.76669 3 Li1 6.52172 202 -6.28084 -1.57990 -0.76669 3 Li1 6.52172 203 1.51933 6.10000 1.77178 2 O2 6.53128 204 1.51933 -6.10000 1.77178 2 O2 6.53128 205 -2.33861 1.30540 -5.97389 3 Li4 6.54680 206 -2.33861 -1.30540 -5.97389 3 Li4 6.54680 207 -1.48695 6.10000 -1.89502 2 O3 6.55836 208 -1.48695 -6.10000 -1.89502 2 O3 6.55836 209 -4.58471 4.62990 1.06291 3 Li1 6.60191 210 -4.58471 -4.62990 1.06291 3 Li1 6.60191 211 1.75267 1.74460 6.18040 3 Li4 6.65679 212 1.75267 -1.74460 6.18040 3 Li4 6.65679 213 5.68976 0.00000 3.46425 3 Li 6.66141 214 -2.01994 6.10000 1.84189 1 Si 6.68451 215 -2.01994 -6.10000 1.84189 1 Si 6.68451 216 -5.67948 1.73240 3.07056 3 Li5 6.68477 217 -5.67948 -1.73240 3.07056 3 Li5 6.68477 218 -1.45611 1.34017 6.38967 2 O1 6.68911 219 -1.45611 -1.34017 6.38967 2 O1 6.68911 220 4.60012 4.36760 -2.31914 3 Li5 6.75393 221 4.60012 -4.36760 -2.31914 3 Li5 6.75393 222 2.80119 1.30540 -6.01875 3 Li4 6.76580 223 2.80119 -1.30540 -6.01875 3 Li4 6.76580 224 -6.59591 1.34017 1.13452 2 O1 6.82563 225 -6.59591 -1.34017 1.13452 2 O1 6.82563 226 6.65913 0.00000 1.72693 2 O2 6.87941 227 -6.62675 0.00000 -1.85017 2 O3 6.88018 228 1.75267 0.00000 -6.74630 3 Li2 6.97025 229 4.60012 4.36760 2.98086 3 Li5 7.00875 230 4.60012 -4.36760 2.98086 3 Li5 7.00875 231 -3.38713 4.35540 -4.37474 3 Li4 7.04134 232 -3.38713 -4.35540 -4.37474 3 Li4 7.04134 233 6.89248 0.00000 -1.49115 3 Li2 7.05193 234 0.54996 6.10000 3.50910 3 Li 7.05877 235 0.54996 -6.10000 3.50910 3 Li 7.05877 236 -2.33861 4.79460 4.62611 3 Li4 7.06103 237 -2.33861 -4.79460 4.62611 3 Li4 7.06103 238 6.04081 3.05000 2.05668 2 O3 7.07275 239 6.04081 -3.05000 2.05668 2 O3 7.07275 240 3.11986 6.10000 1.79703 1 Si 7.08328 241 3.11986 -6.10000 1.79703 1 Si 7.08328 242 0.54996 0.00000 -7.09090 3 Li 7.11219 243 -3.38713 6.10000 -1.40144 3 Li2 7.11665 244 -3.38713 -6.10000 -1.40144 3 Li2 7.11665 245 -1.48695 6.10000 3.40498 2 O3 7.14247 246 -1.48695 -6.10000 3.40498 2 O3 7.14247 247 6.89248 1.74460 0.83555 3 Li4 7.15877 248 6.89248 -1.74460 0.83555 3 Li4 7.15877 249 2.80119 4.79460 4.58125 3 Li4 7.19880 250 2.80119 -4.79460 4.58125 3 Li4 7.19880 251 1.51933 6.10000 -3.52822 2 O2 7.20879 252 1.51933 -6.10000 -3.52822 2 O2 7.20879 253 1.51933 0.00000 7.07178 2 O2 7.23315 254 -6.27570 3.05000 2.04227 3 Li 7.27034 255 -6.27570 -3.05000 2.04227 3 Li 7.27034 256 -2.01994 6.10000 -3.45811 1 Si 7.29717 257 -2.01994 -6.10000 -3.45811 1 Si 7.29717 258 -3.38713 1.74460 6.22526 3 Li4 7.29864 259 -3.38713 -1.74460 6.22526 3 Li4 7.29864 260 5.69490 1.47010 -4.32680 3 Li1 7.30166 261 5.69490 -1.47010 -4.32680 3 Li1 7.30166 262 -3.62048 6.10000 1.81664 2 O2 7.32243 263 -3.62048 -6.10000 1.81664 2 O2 7.32243 264 -1.48695 0.00000 -7.19502 2 O3 7.34707 265 5.13980 0.00000 5.25515 3 Li6 7.35079 266 -5.13980 0.00000 -5.25515 3 Li6 7.35079 267 3.65286 6.10000 -1.93988 2 O3 7.36997 268 3.65286 -6.10000 -1.93988 2 O3 7.36997 269 3.68370 4.75983 -4.25519 2 O1 7.37104 270 3.68370 -4.75983 -4.25519 2 O1 7.37104 271 5.09355 4.78240 2.43595 3 Li5 7.39928 272 5.09355 -4.78240 2.43595 3 Li5 7.39928 273 5.69490 4.62990 0.97320 3 Li1 7.40372 274 5.69490 -4.62990 0.97320 3 Li1 7.40372 275 -7.15975 0.00000 1.88674 1 Si 7.40417 276 -5.13980 0.00000 5.34485 3 Li6 7.41519 277 5.13980 0.00000 -5.34485 3 Li6 7.41519 278 -2.01994 0.00000 7.14189 1 Si 7.42204 279 1.75267 6.10000 3.85370 3 Li2 7.42515 280 1.75267 -6.10000 3.85370 3 Li2 7.42515 281 6.57381 3.05000 -1.68023 1 Si 7.43913 282 6.57381 -3.05000 -1.68023 1 Si 7.43913 283 3.68370 1.34017 6.34481 2 O1 7.45804 284 3.68370 -1.34017 6.34481 2 O1 7.45804 285 -6.62675 0.00000 3.44983 2 O3 7.47095 286 -5.18606 4.78240 2.52566 3 Li5 7.49303 287 -5.18606 -4.78240 2.52566 3 Li5 7.49303 288 3.99877 4.52010 4.44360 3 Li1 7.49447 289 3.99877 -4.52010 4.44360 3 Li1 7.49447 290 6.00997 4.39017 -0.92801 2 O1 7.50030 291 6.00997 -4.39017 -0.92801 2 O1 7.50030 292 -5.67948 4.36760 -2.22944 3 Li5 7.50352 293 -5.67948 -4.36760 -2.22944 3 Li5 7.50352 294 6.04081 3.05000 -3.24332 2 O3 7.50420 295 6.04081 -3.05000 -3.24332 2 O3 7.50420 296 -3.38713 0.00000 -6.70144 3 Li2 7.50879 297 3.99877 1.57990 -6.15640 3 Li1 7.50916 298 3.99877 -1.57990 -6.15640 3 Li1 7.50916 299 4.55387 3.05000 -5.13834 3 Li6 7.51284 300 4.55387 -3.05000 -5.13834 3 Li6 7.51284 301 5.09355 4.78240 -2.86405 3 Li5 7.55105 302 5.09355 -4.78240 -2.86405 3 Li5 7.55105 303 6.65913 0.00000 -3.57307 2 O2 7.55717 304 -4.26964 4.39017 4.46170 2 O1 7.57695 305 -4.26964 -4.39017 4.46170 2 O1 7.57695 306 -5.18606 4.78240 -2.77434 3 Li5 7.58047 307 -5.18606 -4.78240 -2.77434 3 Li5 7.58047 308 -7.47842 1.30540 -0.62904 3 Li4 7.61751 309 -7.47842 -1.30540 -0.62904 3 Li4 7.61751 310 6.00997 1.70983 4.37199 2 O1 7.62611 311 6.00997 -1.70983 4.37199 2 O1 7.62611 312 0.87017 4.39017 -6.18315 2 O1 7.63297 313 0.87017 -4.39017 -6.18315 2 O1 7.63297 314 0.55510 7.57010 1.01806 3 Li1 7.65839 315 0.55510 -7.57010 1.01806 3 Li1 7.65839 316 -1.45611 7.44017 1.08967 2 O1 7.65923 317 -1.45611 -7.44017 1.08967 2 O1 7.65923 318 -4.26964 1.70983 -6.13830 2 O1 7.67020 319 -4.26964 -1.70983 -6.13830 2 O1 7.67020 320 -1.14104 4.52010 -6.11154 3 Li1 7.68663 321 -1.14104 -4.52010 -6.11154 3 Li1 7.68663 322 3.11986 6.10000 -3.50297 1 Si 7.69508 323 3.11986 -6.10000 -3.50297 1 Si 7.69508 324 -6.27570 3.05000 -3.25773 3 Li 7.70063 325 -6.27570 -3.05000 -3.25773 3 Li 7.70063 326 1.43401 3.05000 -6.93537 1 Si 7.71092 327 1.43401 -3.05000 -6.93537 1 Si 7.71092 328 4.55387 3.05000 5.46166 3 Li6 7.73757 329 4.55387 -3.05000 5.46166 3 Li6 7.73757 330 3.11986 0.00000 7.09703 1 Si 7.75251 331 1.75267 4.35540 6.18040 3 Li4 7.76136 332 1.75267 -4.35540 6.18040 3 Li4 7.76136 333 -4.58471 4.62990 -4.23709 3 Li1 7.77229 334 -4.58471 -4.62990 -4.23709 3 Li1 7.77229 335 -6.28084 4.52010 -0.76669 3 Li1 7.77612 336 -6.28084 -4.52010 -0.76669 3 Li1 7.77612 337 -0.53968 1.73240 -7.57429 3 Li5 7.78860 338 -0.53968 -1.73240 -7.57429 3 Li5 7.78860 339 -5.67948 4.36760 3.07056 3 Li5 7.79492 340 -5.67948 -4.36760 3.07056 3 Li5 7.79492 341 -2.33861 7.40540 -0.67389 3 Li4 7.79507 342 -2.33861 -7.40540 -0.67389 3 Li4 7.79507 343 -2.10526 3.05000 -6.86527 2 O2 7.80170 344 -2.10526 -3.05000 -6.86527 2 O2 7.80170 345 -1.14104 7.67990 -0.81154 3 Li1 7.80650 346 -1.14104 -7.67990 -0.81154 3 Li1 7.80650 347 -0.04626 7.41760 2.48080 3 Li5 7.82159 348 -0.04626 -7.41760 2.48080 3 Li5 7.82159 349 -4.58985 6.10000 -1.74605 3 Li 7.83105 350 -4.58985 -6.10000 -1.74605 3 Li 7.83105 351 0.55510 4.62990 6.31806 3 Li1 7.85251 352 0.55510 -4.62990 6.31806 3 Li1 7.85251 353 3.65286 6.10000 3.36012 2 O3 7.86408 354 3.65286 -6.10000 3.36012 2 O3 7.86408 355 6.89248 0.00000 3.80885 3 Li2 7.87487 356 -0.04626 1.31760 7.78080 3 Li5 7.89171 357 -0.04626 -1.31760 7.78080 3 Li5 7.89171 358 -3.62048 6.10000 -3.48336 2 O2 7.90264 359 -3.62048 -6.10000 -3.48336 2 O2 7.90264 360 -6.28084 1.57990 4.53331 3 Li1 7.90544 361 -6.28084 -1.57990 4.53331 3 Li1 7.90544 362 0.87017 7.80983 -0.88315 2 O1 7.90763 363 0.87017 -7.80983 -0.88315 2 O1 7.90763 364 -6.59591 1.34017 -4.16548 2 O1 7.91538 365 -6.59591 -1.34017 -4.16548 2 O1 7.91538 366 -7.15975 0.00000 -3.41326 1 Si 7.93173 367 -0.04626 7.41760 -2.81920 3 Li5 7.93541 368 -0.04626 -7.41760 -2.81920 3 Li5 7.93541 369 -2.33861 3.05000 6.95281 3 Li2 7.94438 370 -2.33861 -3.05000 6.95281 3 Li2 7.94438 371 2.80119 7.40540 -0.71875 3 Li4 7.95005 372 2.80119 -7.40540 -0.71875 3 Li4 7.95005 373 -5.13980 6.10000 0.04485 3 Li6 7.97682 374 -5.13980 -6.10000 0.04485 3 Li6 7.97682 375 5.13980 6.10000 -0.04485 3 Li6 7.97682 376 5.13980 -6.10000 -0.04485 3 Li6 7.97682 377 -4.58471 1.47010 6.36291 3 Li1 7.97918 378 -4.58471 -1.47010 6.36291 3 Li1 7.97918 379 -3.62048 0.00000 7.11664 2 O2 7.98463 380 -1.13590 3.05000 7.29741 3 Li 7.99031 381 -1.13590 -3.05000 7.29741 3 Li 7.99031 382 -3.38713 6.10000 3.89856 3 Li2 7.99259 383 -3.38713 -6.10000 3.89856 3 Li2 7.99259 384 -7.24507 3.05000 -1.52041 2 O2 8.00657 385 -7.24507 -3.05000 -1.52041 2 O2 8.00657 386 -2.33861 4.79460 -5.97389 3 Li4 8.00904 387 -2.33861 -4.79460 -5.97389 3 Li4 8.00904 388 2.80119 3.05000 6.90795 3 Li2 8.05413 389 2.80119 -3.05000 6.90795 3 Li2 8.05413 390 0.90101 3.05000 7.40154 2 O3 8.05587 391 0.90101 -3.05000 7.40154 2 O3 8.05587 392 0.00000 6.10000 5.30000 3 Li6 8.08084 393 0.00000 -6.10000 5.30000 3 Li6 8.08084 394 0.00000 6.10000 -5.30000 3 Li6 8.08084 395 0.00000 -6.10000 -5.30000 3 Li6 8.08084 396 7.94100 1.30540 -0.76360 3 Li4 8.08372 397 7.94100 -1.30540 -0.76360 3 Li4 8.08372 398 1.75267 7.84460 0.88040 3 Li4 8.08608 399 1.75267 -7.84460 0.88040 3 Li4 8.08608 400 -1.45611 4.75983 6.38967 2 O1 8.09963 401 -1.45611 -4.75983 6.38967 2 O1 8.09963 402 6.57381 3.05000 3.61977 1 Si 8.10063 403 6.57381 -3.05000 3.61977 1 Si 8.10063 404 3.65286 0.00000 -7.23988 2 O3 8.10921 405 3.03454 3.05000 -6.91012 2 O2 8.14007 406 3.03454 -3.05000 -6.91012 2 O2 8.14007 407 -0.53968 7.83240 -2.27429 3 Li5 8.17375 408 -0.53968 -7.83240 -2.27429 3 Li5 8.17375 409 2.80119 4.79460 -6.01875 3 Li4 8.18903 410 2.80119 -4.79460 -6.01875 3 Li4 8.18903 411 6.89248 4.35540 0.83555 3 Li4 8.19597 412 6.89248 -4.35540 0.83555 3 Li4 8.19597 413 -6.59591 4.75983 1.13452 2 O1 8.21274 414 -6.59591 -4.75983 1.13452 2 O1 8.21274 415 -5.72574 3.05000 -5.04863 3 Li6 8.22042 416 -5.72574 -3.05000 -5.04863 3 Li6 8.22042 417 -0.04626 1.31760 -8.11920 3 Li5 8.22554 418 -0.04626 -1.31760 -8.11920 3 Li5 8.22554 419 -7.47842 3.05000 1.69766 3 Li2 8.25295 420 -7.47842 -3.05000 1.69766 3 Li2 8.25295 421 -3.38713 4.35540 6.22526 3 Li4 8.31841 422 -3.38713 -4.35540 6.22526 3 Li4 8.31841 423 3.68370 7.44017 1.04481 2 O1 8.36764 424 3.68370 -7.44017 1.04481 2 O1 8.36764 425 6.89248 1.74460 -4.46445 3 Li4 8.39531 426 6.89248 -1.74460 -4.46445 3 Li4 8.39531 427 -3.70580 3.05000 -6.89052 1 Si 8.39730 428 -3.70580 -3.05000 -6.89052 1 Si 8.39730 429 -4.58985 0.00000 -7.04605 3 Li 8.40913 430 -0.53968 7.83240 3.02571 3 Li5 8.41384 431 -0.53968 -7.83240 3.02571 3 Li5 8.41384 432 -4.58985 6.10000 3.55395 3 Li 8.42065 433 -4.58985 -6.10000 3.55395 3 Li 8.42065 434 8.25967 0.00000 1.75218 1 Si 8.44347 435 5.69490 4.62990 -4.32680 3 Li1 8.51992 436 5.69490 -4.62990 -4.32680 3 Li1 8.51992 437 -0.53968 1.73240 8.32571 3 Li5 8.52114 438 -0.53968 -1.73240 8.32571 3 Li5 8.52114 439 -5.72574 3.05000 5.55137 3 Li6 8.53840 440 -5.72574 -3.05000 5.55137 3 Li6 8.53840 441 5.68976 6.10000 -1.83575 3 Li 8.54128 442 5.68976 -6.10000 -1.83575 3 Li 8.54128 443 -3.38713 7.84460 0.92526 3 Li4 8.59456 444 -3.38713 -7.84460 0.92526 3 Li4 8.59456 445 5.69490 1.47010 6.27320 3 Li1 8.59920 446 5.69490 -1.47010 6.27320 3 Li1 8.59920 447 3.99877 4.52010 -6.15640 3 Li1 8.62106 448 3.99877 -4.52010 -6.15640 3 Li1 8.62106 449 6.00997 4.39017 4.37199 2 O1 8.63178 450 6.00997 -4.39017 4.37199 2 O1 8.63178 451 -8.52694 0.00000 -1.35659 3 Li2 8.63417 452 7.94100 3.05000 1.56310 3 Li2 8.64900 453 7.94100 -3.05000 1.56310 3 Li2 8.64900 454 -4.26964 4.39017 -6.13830 2 O1 8.67076 455 -4.26964 -4.39017 -6.13830 2 O1 8.67076 456 -1.45611 7.44017 -4.21033 2 O1 8.67198 457 -1.45611 -7.44017 -4.21033 2 O1 8.67198 458 3.99877 7.67990 -0.85640 3 Li1 8.70083 459 3.99877 -7.67990 -0.85640 3 Li1 8.70083 460 0.55510 7.57010 -4.28194 3 Li1 8.71491 461 0.55510 -7.57010 -4.28194 3 Li1 8.71491 462 -7.24507 3.05000 3.77959 2 O2 8.72232 463 -7.24507 -3.05000 3.77959 2 O2 8.72232 464 3.68370 4.75983 6.34481 2 O1 8.74541 465 3.68370 -4.75983 6.34481 2 O1 8.74541 466 -8.52694 1.74460 0.97011 3 Li4 8.75748 467 -8.52694 -1.74460 0.97011 3 Li4 8.75748 468 -0.53968 4.36760 -7.57429 3 Li5 8.75997 469 -0.53968 -4.36760 -7.57429 3 Li5 8.75997 470 6.00997 1.70983 -6.22801 2 O1 8.82221 471 6.00997 -1.70983 -6.22801 2 O1 8.82221 472 0.54996 0.00000 8.80910 3 Li 8.82625 473 4.00391 3.05000 7.25256 3 Li 8.82799 474 4.00391 -3.05000 7.25256 3 Li 8.82799 475 -1.48695 0.00000 8.70498 2 O3 8.83106 476 -7.47842 3.05000 -3.60234 3 Li2 8.84342 477 -7.47842 -3.05000 -3.60234 3 Li2 8.84342 478 -6.28084 1.57990 -6.06669 3 Li1 8.87411 479 -6.28084 -1.57990 -6.06669 3 Li1 8.87411 480 8.17434 3.05000 -1.65498 2 O2 8.88039 481 8.17434 -3.05000 -1.65498 2 O2 8.88039 482 -7.47842 4.79460 -0.62904 3 Li4 8.90565 483 -7.47842 -4.79460 -0.62904 3 Li4 8.90565 484 -7.47842 1.30540 4.67096 3 Li4 8.91340 485 -7.47842 -1.30540 4.67096 3 Li4 8.91340 486 -4.58471 7.57010 1.06291 3 Li1 8.91379 487 -4.58471 -7.57010 1.06291 3 Li1 8.91379 488 -4.26964 7.80983 -0.83830 2 O1 8.94013 489 -4.26964 -7.80983 -0.83830 2 O1 8.94013 490 -8.76028 0.00000 1.86149 2 O2 8.95587 491 1.51933 0.00000 -8.82822 2 O2 8.95800 492 -1.14104 7.67990 4.48846 3 Li1 8.96823 493 -1.14104 -7.67990 4.48846 3 Li1 8.96823 494 -6.28084 4.52010 4.53331 3 Li1 8.96834 495 -6.28084 -4.52010 4.53331 3 Li1 8.96834 496 8.82350 1.34017 0.99996 2 O1 8.98054 497 8.82350 -1.34017 0.99996 2 O1 8.98054 498 -2.01994 0.00000 -8.75811 1 Si 8.98803 499 8.25967 0.00000 -3.54782 1 Si 8.98939 500 8.79266 0.00000 -1.98473 2 O3 9.01388 501 0.87017 7.80983 4.41685 2 O1 9.01439 502 0.87017 -7.80983 4.41685 2 O1 9.01439 503 5.68976 6.10000 3.46425 3 Li 9.03241 504 5.68976 -6.10000 3.46425 3 Li 9.03241 505 -2.33861 7.40540 4.62611 3 Li4 9.03935 506 -2.33861 -7.40540 4.62611 3 Li4 9.03935 507 4.60012 1.73240 -7.61914 3 Li5 9.06718 508 4.60012 -1.73240 -7.61914 3 Li5 9.06718 509 0.90101 3.05000 -8.49846 2 O3 9.07404 510 0.90101 -3.05000 -8.49846 2 O3 9.07404 511 -4.23880 3.05000 7.44639 2 O3 9.09498 512 -4.23880 -3.05000 7.44639 2 O3 9.09498 513 -4.58471 4.62990 6.36291 3 Li1 9.10726 514 -4.58471 -4.62990 6.36291 3 Li1 9.10726 515 5.68976 0.00000 -7.13575 3 Li 9.12647 516 -0.04626 4.78240 7.78080 3 Li5 9.13315 517 -0.04626 -4.78240 7.78080 3 Li5 9.13315 518 -6.59591 4.75983 -4.16548 2 O1 9.13856 519 -6.59591 -4.75983 -4.16548 2 O1 9.13856 520 2.80119 7.40540 4.58125 3 Li4 9.14738 521 2.80119 -7.40540 4.58125 3 Li4 9.14738 522 -0.58594 9.15000 0.20651 3 Li6 9.17107 523 -0.58594 -9.15000 0.20651 3 Li6 9.17107 524 1.75267 7.84460 -4.41960 3 Li4 9.17292 525 1.75267 -7.84460 -4.41960 3 Li4 9.17292 526 6.65913 6.10000 1.72693 2 O2 9.19436 527 6.65913 -6.10000 1.72693 2 O2 9.19436 528 -6.62675 6.10000 -1.85017 2 O3 9.19494 529 -6.62675 -6.10000 -1.85017 2 O3 9.19494 530 -1.13590 3.05000 -8.60259 3 Li 9.19768 531 -1.13590 -3.05000 -8.60259 3 Li 9.19768 532 7.94100 1.30540 4.53640 3 Li4 9.23810 533 7.94100 -1.30540 4.53640 3 Li4 9.23810 534 1.75267 6.10000 -6.74630 3 Li2 9.26252 535 1.75267 -6.10000 -6.74630 3 Li2 9.26252 536 7.94100 3.05000 -3.73690 3 Li2 9.29120 537 7.94100 -3.05000 -3.73690 3 Li2 9.29120 538 6.89248 4.35540 -4.46445 3 Li4 9.29554 539 6.89248 -4.35540 -4.46445 3 Li4 9.29554 540 7.94100 4.79460 -0.76360 3 Li4 9.30756 541 7.94100 -4.79460 -0.76360 3 Li4 9.30756 542 -6.59591 1.34017 6.43452 2 O1 9.31156 543 -6.59591 -1.34017 6.43452 2 O1 9.31156 544 9.13857 1.57990 -0.90125 3 Li1 9.31782 545 9.13857 -1.57990 -0.90125 3 Li1 9.31782 546 1.75267 0.00000 9.15370 3 Li2 9.31999 547 5.09355 7.41760 2.43595 3 Li5 9.32196 548 5.09355 -7.41760 2.43595 3 Li5 9.32196 549 6.89248 6.10000 -1.49115 3 Li2 9.32415 550 6.89248 -6.10000 -1.49115 3 Li2 9.32415 551 3.68370 7.44017 -4.25519 2 O1 9.32911 552 3.68370 -7.44017 -4.25519 2 O1 9.32911 553 3.11986 0.00000 -8.80297 1 Si 9.33947 554 5.09355 1.31760 7.73595 3 Li5 9.35549 555 5.09355 -1.31760 7.73595 3 Li5 9.35549 556 0.54996 6.10000 -7.09090 3 Li 9.36981 557 0.54996 -6.10000 -7.09090 3 Li 9.36981 558 4.60012 7.83240 -2.31914 3 Li5 9.37476 559 4.60012 -7.83240 -2.31914 3 Li5 9.37476 560 6.89248 1.74460 6.13555 3 Li4 9.39121 561 6.89248 -1.74460 6.13555 3 Li4 9.39121 562 -8.52694 0.00000 3.94341 3 Li2 9.39463 563 -5.18606 7.41760 2.52566 3 Li5 9.39654 564 -5.18606 -7.41760 2.52566 3 Li5 9.39654 565 8.79266 0.00000 3.31527 2 O3 9.39691 566 3.65286 0.00000 8.66012 2 O3 9.39899 567 1.43401 9.15000 -1.63537 1 Si 9.40496 568 1.43401 -9.15000 -1.63537 1 Si 9.40496 569 -8.76028 0.00000 -3.43851 2 O2 9.41095 570 -0.53968 4.36760 8.32571 3 Li5 9.41725 571 -0.53968 -4.36760 8.32571 3 Li5 9.41725 572 -0.04626 4.78240 -8.11920 3 Li5 9.42310 573 -0.04626 -4.78240 -8.11920 3 Li5 9.42310 574 0.90101 9.15000 2.10154 2 O3 9.43137 575 0.90101 -9.15000 2.10154 2 O3 9.43137 576 -1.13590 9.15000 1.99741 3 Li 9.43411 577 -1.13590 -9.15000 1.99741 3 Li 9.43411 578 5.09355 7.41760 -2.86405 3 Li5 9.44287 579 5.09355 -7.41760 -2.86405 3 Li5 9.44287 580 8.17434 3.05000 3.64502 2 O2 9.45561 581 8.17434 -3.05000 3.64502 2 O2 9.45561 582 1.51933 6.10000 7.07178 2 O2 9.46195 583 1.51933 -6.10000 7.07178 2 O2 9.46195 584 -5.18606 7.41760 -2.77434 3 Li5 9.46641 585 -5.18606 -7.41760 -2.77434 3 Li5 9.46641 586 -5.18606 1.31760 7.82566 3 Li5 9.48010 587 -5.18606 -1.31760 7.82566 3 Li5 9.48010 588 -8.84560 3.05000 -1.54567 1 Si 9.48347 589 -8.84560 -3.05000 -1.54567 1 Si 9.48347 590 -3.62048 0.00000 -8.78336 2 O2 9.50028 591 -2.10526 9.15000 -1.56527 2 O2 9.51865 592 -2.10526 -9.15000 -1.56527 2 O2 9.51865 593 5.69490 7.57010 0.97320 3 Li1 9.52289 594 5.69490 -7.57010 0.97320 3 Li1 9.52289 595 -1.48695 6.10000 -7.19502 2 O3 9.54931 596 -1.48695 -6.10000 -7.19502 2 O3 9.54931 597 5.13980 6.10000 5.25515 3 Li6 9.55218 598 5.13980 -6.10000 5.25515 3 Li6 9.55218 599 -5.13980 6.10000 -5.25515 3 Li6 9.55218 600 -5.13980 -6.10000 -5.25515 3 Li6 9.55218 601 4.60012 7.83240 2.98086 3 Li5 9.55998 602 4.60012 -7.83240 2.98086 3 Li5 9.55998 603 1.43401 3.05000 8.96463 1 Si 9.57723 604 1.43401 -3.05000 8.96463 1 Si 9.57723 605 -2.33861 9.15000 1.65281 3 Li2 9.58767 606 -2.33861 -9.15000 1.65281 3 Li2 9.58767 607 -5.67948 1.73240 -7.52944 3 Li5 9.58906 608 -5.67948 -1.73240 -7.52944 3 Li5 9.58906 609 -7.15975 6.10000 1.88674 1 Si 9.59332 610 -7.15975 -6.10000 1.88674 1 Si 9.59332 611 -9.40944 1.70983 -0.79345 2 O1 9.59639 612 -9.40944 -1.70983 -0.79345 2 O1 9.59639 613 -3.38713 7.84460 -4.37474 3 Li4 9.59941 614 -3.38713 -7.84460 -4.37474 3 Li4 9.59941 615 -5.13980 6.10000 5.34485 3 Li6 9.60183 616 -5.13980 -6.10000 5.34485 3 Li6 9.60183 617 5.13980 6.10000 -5.34485 3 Li6 9.60183 618 5.13980 -6.10000 -5.34485 3 Li6 9.60183 619 -2.01994 6.10000 7.14189 1 Si 9.60712 620 -2.01994 -6.10000 7.14189 1 Si 9.60712 621 -8.52694 4.35540 0.97011 3 Li4 9.62389 622 -8.52694 -4.35540 0.97011 3 Li4 9.62389 623 4.60012 1.73240 8.28086 3 Li5 9.62990 624 4.60012 -1.73240 8.28086 3 Li5 9.62990 625 -7.47842 1.30540 -5.92904 3 Li4 9.63246 626 -7.47842 -1.30540 -5.92904 3 Li4 9.63246 627 -6.62675 6.10000 3.44983 2 O3 9.64495 628 -6.62675 -6.10000 3.44983 2 O3 9.64495 629 5.69490 4.62990 6.27320 3 Li1 9.65510 630 5.69490 -4.62990 6.27320 3 Li1 9.65510 631 -3.38713 6.10000 -6.70144 3 Li2 9.67429 632 -3.38713 -6.10000 -6.70144 3 Li2 9.67429 633 6.89248 0.00000 -6.79115 3 Li2 9.67605 634 6.65913 0.00000 7.02693 2 O2 9.68100 635 -5.18606 1.31760 -8.07434 3 Li5 9.68640 636 -5.18606 -1.31760 -8.07434 3 Li5 9.68640 637 2.80119 9.15000 1.60795 3 Li2 9.70333 638 2.80119 -9.15000 1.60795 3 Li2 9.70333 639 6.00997 4.39017 -6.22801 2 O1 9.70471 640 6.00997 -4.39017 -6.22801 2 O1 9.70471 641 0.55510 1.47010 -9.58194 3 Li1 9.70994 642 0.55510 -1.47010 -9.58194 3 Li1 9.70994 643 6.65913 6.10000 -3.57307 2 O2 9.71189 644 6.65913 -6.10000 -3.57307 2 O2 9.71189 645 5.09355 1.31760 -8.16405 3 Li5 9.71247 646 5.09355 -1.31760 -8.16405 3 Li5 9.71247 647 -1.45611 1.34017 -9.51033 2 O1 9.71405 648 -1.45611 -1.34017 -9.51033 2 O1 9.71405 649 -8.52694 1.74460 -4.32989 3 Li4 9.72112 650 -8.52694 -1.74460 -4.32989 3 Li4 9.72112 651 3.99877 7.67990 4.44360 3 Li1 9.73225 652 3.99877 -7.67990 4.44360 3 Li1 9.73225 653 0.90101 9.15000 -3.19846 2 O3 9.73470 654 0.90101 -9.15000 -3.19846 2 O3 9.73470 655 -2.33861 3.05000 -8.94719 3 Li2 9.73775 656 -2.33861 -3.05000 -8.94719 3 Li2 9.73775 657 -6.62675 0.00000 -7.15017 2 O3 9.74878 658 -2.10526 3.05000 9.03473 2 O2 9.76530 659 -2.10526 -3.05000 9.03473 2 O2 9.76530 660 3.03454 9.15000 -1.61012 2 O2 9.77361 661 3.03454 -9.15000 -1.61012 2 O2 9.77361 662 -1.13590 9.15000 -3.30259 3 Li 9.79387 663 -1.13590 -9.15000 -3.30259 3 Li 9.79387 664 -2.33861 7.40540 -5.97389 3 Li4 9.79778 665 -2.33861 -7.40540 -5.97389 3 Li4 9.79778 666 -3.38713 0.00000 9.19856 3 Li2 9.80235 667 -4.58471 7.57010 -4.23709 3 Li1 9.81218 668 -4.58471 -7.57010 -4.23709 3 Li1 9.81218 669 9.14371 3.05000 1.90770 3 Li 9.82595 670 9.14371 -3.05000 1.90770 3 Li 9.82595 671 -6.28084 4.52010 -6.06669 3 Li1 9.83285 672 -6.28084 -4.52010 -6.06669 3 Li1 9.83285 673 3.11986 6.10000 7.09703 1 Si 9.86465 674 3.11986 -6.10000 7.09703 1 Si 9.86465 675 0.55510 7.57010 6.31806 3 Li1 9.87585 676 0.55510 -7.57010 6.31806 3 Li1 9.87585 677 -9.72965 0.00000 -1.70119 3 Li 9.87725 678 -1.14104 7.67990 -6.11154 3 Li1 9.88098 679 -1.14104 -7.67990 -6.11154 3 Li1 9.88098 680 -9.72451 1.47010 1.10776 3 Li1 9.89719 681 -9.72451 -1.47010 1.10776 3 Li1 9.89719 682 6.00997 7.80983 -0.92801 2 O1 9.89820 683 6.00997 -7.80983 -0.92801 2 O1 9.89820 684 2.80119 3.05000 -8.99205 3 Li2 9.89980 685 2.80119 -3.05000 -8.99205 3 Li2 9.89980 686 0.87017 1.70983 9.71685 2 O1 9.90443 687 0.87017 -1.70983 9.71685 2 O1 9.90443 688 8.82350 1.34017 -4.30004 2 O1 9.90659 689 8.82350 -1.34017 -4.30004 2 O1 9.90659 690 4.60012 4.36760 -7.61914 3 Li5 9.91405 691 4.60012 -4.36760 -7.61914 3 Li5 9.91405 692 -1.45611 7.44017 6.38967 2 O1 9.91485 693 -1.45611 -7.44017 6.38967 2 O1 9.91485 694 -5.67948 7.83240 -2.22944 3 Li5 9.92841 695 -5.67948 -7.83240 -2.22944 3 Li5 9.92841 696 -4.23880 3.05000 -8.45361 2 O3 9.93647 697 -4.23880 -3.05000 -8.45361 2 O3 9.93647 698 2.80119 7.40540 -6.01875 3 Li4 9.94545 699 2.80119 -7.40540 -6.01875 3 Li4 9.94545 700 -6.28084 7.67990 -0.76669 3 Li1 9.95076 701 -6.28084 -7.67990 -0.76669 3 Li1 9.95076 702 -4.26964 7.80983 4.46170 2 O1 9.95641 703 -4.26964 -7.80983 4.46170 2 O1 9.95641 704 1.43401 9.15000 3.66463 1 Si 9.96034 705 1.43401 -9.15000 3.66463 1 Si 9.96034 706 6.89248 6.10000 3.80885 3 Li2 9.96110 707 6.89248 -6.10000 3.80885 3 Li2 9.96110 708 3.03454 3.05000 8.98988 2 O2 9.96639 709 3.03454 -3.05000 8.98988 2 O2 9.96639 710 -4.58985 0.00000 8.85395 3 Li 9.97292 711 -1.14104 1.57990 9.78846 3 Li1 9.98058 712 -1.14104 -1.57990 9.78846 3 Li1 9.98058 713 6.04081 3.05000 7.35668 2 O3 9.99573 714 6.04081 -3.05000 7.35668 2 O3 9.99573 715 0.87017 7.80983 -6.18315 2 O1 9.99910 716 0.87017 -7.80983 -6.18315 2 O1 9.99910 717 -3.70580 9.15000 -1.59052 1 Si 9.99926 718 -3.70580 -9.15000 -1.59052 1 Si 9.99926 719 END ----- End of forwarded message from John J. Rehr -----

2 1

Re: ifeffit windowfunctions
by Matt Newville 11 Dec '02

11 Dec '02

Hi Daniel, On Wed, 11 Dec 2002, Daniel Grolimund wrote: > In case I am using non-regularly spaced k-chi data, the plot of the > chosen Fourier Transform Window is not represented correctly using the > command plot(group.k, group.win)]. > > Is there a way to get around that (except using interpolated and > therefore regularly spaced) data? Funny you mention this, I just noticed the same problem myself over the weekend. Currently, fftf() writes out the window function assuming the 0.05 Ang-1 grid, regardless of the input k-array. I believe this is fixed (that is, the group.win array corresponds to the group.k array!) in my latest test version. I still need to test other fixes in this version, but hopefully I'll get it out early next week. > Further, in a earlier version one had to use ikwindo = n to specify the > Fourier Transform Window type. In ifeffit the termology kwindow = aaaaa > is used. In addition to 'kaiser' and 'hanning' are there any other > options for kwindow ? Oh right. This is one place where Ifeffit and Feffit are different. Feffit's 'ikwindo = 2' caused some headaches (no one could remember them!) so 'kwindow=hanning' etc seemed better (if english-centric) for ifeffit. Other window functions are 'parzen' (linear sills), 'welch' (quadratic sills), and 'sine' (a sine wave over the whole range), and 'gaussian' (which is really weird: centered at dk2, with full width of 1/dk1, someone asked for it many years ago, it could probably be improved!). The next version of ifeffit will also have a window() command to make window functions without actually doing the FTs. --Matt

1 0

RE: [Ifeffit] Double dipping
by Kelly, Shelly D. 02 Dec '02

02 Dec '02

Hi Matt, I think that your reply sounds reasonable. Lets talk some more about this. > The other side of this is that I think it's more difficult than > generally acknowleged to over-interpret data. Most of the cases > I've seen are due to blatantly ignore the confidence limits or do > completely unfair things like fitting So2 to get 0.9+/-0.1, then > fix So2 to 0.90, fitting N, and claiming N to better than 10%. > Those are serious, but are the normal mistakes in analysis that > can happen with any data. If you fix s02 and then you fit N and get a error lets call it dn. Then the more generous estimation of the uncertainty for N is d(s02*n) = ds02*n + s02*dn. How would you estimate the error for N if you fix s02, R and sigma2? I will try to be more specific to my original problem. lets say that the original data set (s3) gives these results for the Ca shell. Ncas3=3.4+/-0.9 Rcas3=4.01+/-0.01 sigma2cas3=0.006+/-0.3 s02s3=1.05+/-0.10 Now I run another fit and I fix all the parameters except for Nca. This time I fit three data sets s3, s4 and s5 together and I get these results. Ncas3 = 3.2+/-0.1 Ncas4 = 2.5+/-0.4 Ncas5 = 2.0+/-0.4 What would you think would be an "appropriate" uncertainty? Surely 0.1 is too small for Ncas3 but 0.9 seems rather huge. So we have some limits but can I do any better than that? The difference is between these to extremes is quite profound. In one case we see a change in the value for Nca in the other we see nothing. Shelly > -----Original Message----- > From: Newville, Matthew G. > Sent: Friday, November 22, 2002 10:17 AM > To: 'ifeffit(a)millenia.cars.aps.anl.gov' > Subject: Re: [Ifeffit] Double dipping > > > Hi Shelly, > > > I would like to take a bunch of parameters (all of them that do > > not vary significantly from the known, as determined by > > individual fits to each data set) from this "known" data set > > and then fit the series including the "original" to see how a > > particluar parameter (the number of Ca atoms) changes as the > > ratio of U to Ca changes. I would like to hear a discussion on > > the fairness of this approach and how would you calculate the > > number of independent points? > > I think what you propose is fair, but you might need to be a > little more specific.... > > In general, I think it's fair to use parameters from one fit to > to another data set. Once one accepts the fact that there is > limited amount of information, getting hung up on trying to count > or enforce N_idp becomes pointless -- the data and estimated > uncertainties __WILL__ indicate how many parameters can be > determined with any confidence. > > N_idp is one statistic, it should not be construed as an exact > value nor a hard upper limit on how much data can be extracted > from data. Any attempt to use N_idp this way is abuse. > > The classic test is whether 100 very noisy scans (say, because > data was collected for 0.01s per point), has 100x more > 'independent points' as 1 scan that collected for 1.0s per point. > The 100 noisy scans __ARE__ independent, but when added together > with give exactly the same result as using the 1 clean scan. So > independent data does not mean you can determine you can > determine more parameters. > > The other side of this is that I think it's more difficult than > generally acknowleged to over-interpret data. Most of the cases > I've seen are due to blatantly ignore the confidence limits or do > completely unfair things like fitting So2 to get 0.9+/-0.1, then > fix So2 to 0.90, fitting N, and claiming N to better than 10%. > Those are serious, but are the normal mistakes in analysis that > can happen with any data. > > --Matt > > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >

2 1