Sequential refinement is a way of modelling multipattern datasets where the output of the nth dataset is used as the input of the (n+1)th dataset. This example uses data from the sequential refinement tutorial written by John Evans.

These macros are written for Topas v6. To do sequential refinements in v<5, an external batch file must be used, as discussed.

Several macros will be introduced regarding setting up the sequential refinement with the #list command, outputting of refined parameter values, and fast plotting of the data to see how the parameter values change between datasets.

A sample input file, taken essentially totally from John's tutorial, is provided at the end.

The macro Sequential_Refinement, sets up the ability to easily run sequential refinements

macro Sequential_Refinement(numruns, ident)         { Sequential_Refinement(numruns, ident, , INP_File, Run_Number) }
macro Sequential_Refinement(numruns, ident, output) { Sequential_Refinement(numruns, ident, output, INP_File, Run_Number) }
macro Sequential_Refinement(numruns, ident, output, INPFILE, RUNNUMBER) 'This one would almost never be called directly'
{
    num_runs numruns
 
    'saves a backup of the original input file'
    #if Run_Number == 0;
        system_before_save_OUT { copy INPFILE##.inp INPFILE##.backup }
    #endif   
 
    'Save each input file with the run number and some other identifier'
    system_before_save_OUT { copy INPFILE##.inp INPFILE##_##RUNNUMBER##_##ident##.inp }
 
    'copy the output of the nth file and use it as the input for the (n+1)th file'
    out_file = Concat(String(INPFILE), ".INP");
 
    'copies the backup back over the final input file at the end of the run so you can restart from where you started'
    #if Run_Number == numruns-1;
        system_after_save_OUT { copy INPFILE##.backup INPFILE##.inp }
    #endif   
 
    'output every refined parameter with the in-built TOPAS keyword'
    'This currently doesn't work for multi-file refinement
    #m_ifarg output "" #m_else
    	out_prm_vals_on_convergence output
    #m_endif
}

Sequential_Refinement does many things

• Initialises the number of runs to refine
• Save a backup of the original input file
• Save each input file as you move down the #list with new filenames containing both the run number and some identifier you provide.
• Copying the output of the nth refinement into the input of the (n+1)th refinement
• Restoring the original input file after the #list has been traversed

You would normally use Sequential_Refinement(numruns, ident) or Sequential_Refinement(numruns, ident, output) when putting the macro in your input file, as this allows for the automatic entering of the input file name and run number into the macro.

Outputting the refined and calculated parameter values is of great importance in order to actually quantify what it is you're refining. Given below are several output macros which provide quite a bit of flexibility in how they can be used. In all cases, the parameter value and error are reported. An example of their implementation is given in the sample input file at the end. In all cases, a value of -1 infers that the parameter doesn't exist for that particular phase.

The macro Out_Results sets up for the output of an arbitrary number of parameters

macro Out_Results(outFileName)              { Out_Results(outFileName, file, seqno, Get(phase_name)) }
macro Out_Results(outFileName, phasename)   { Out_Results(outFileName, file, seqno, phasename)       }
macro Out_Results(outFileName, file, seqno) { Out_Results(outFileName, file, seqno, Get(phase_name)) }
macro Out_Results(outFileName, file, seqno, phasename) {
	out outFileName append
		Out_String("\n")	
		Out_String(file)
		Out_String("\t")
		Out_String(seqno)
		Out_String("\t")
		load out_record out_fmt out_eqn 
		{
			 "%s"  = phasename;
		}
		load out_record out_fmt out_fmt_err out_eqn 
}

The Out_Results macro can be called in many different ways. To output a parameter value, the macro O_R is used. This macro incorporates some error checking to ensure that it can still operate even when trying to report values for parameters that don't exist. This is good for reporting parameters for multiple structures, where some things may not exist in each structure.

macro O_R(& value) {
	"\t%10.9f" "\t%10.9f" 
	#m_ifarg value #m_code 
		= If(Prm_There(value),value,-1);
	#m_else 'it must be a numeral, an eqn, or a Get(), and therefore, should exist'
		=value;
	#m_endif
}

To output all cell parameters, the macro O_R_cellprms is provided. This macro allows for the outputting, or not, of cell parameters, in order to maintain each type of parameter in the correct column in the output file.

macro O_R_cellprms(themacroval) {
	#m_ifarg themacroval "0"
		 "\t%10.9f" "\t%10.9f" = -1.0 ;
		 "\t%10.9f" "\t%10.9f" = -1.0 ;
		 "\t%10.9f" "\t%10.9f" = -1.0 ;
		 "\t%10.9f" "\t%10.9f" = -1.0 ;
		 "\t%10.9f" "\t%10.9f" = -1.0 ;
		 "\t%10.9f" "\t%10.9f" = -1.0 ;
		 "\t%10.9f" "\t%10.9f" = -1.0 ;
		 "\t%10.9f" "\t%10.9f" = -1.0 ;
	#m_else                 
		 "\t%10.9f" "\t%10.9f" = Get(a);
		 "\t%10.9f" "\t%10.9f" = Get(b);
		 "\t%10.9f" "\t%10.9f" = Get(c);
		 "\t%10.9f" "\t%10.9f" = Get(al);
		 "\t%10.9f" "\t%10.9f" = Get(be);
		 "\t%10.9f" "\t%10.9f" = Get(ga);
		 "\t%10.9f" "\t%10.9f" = Get(cell_volume);
		 "\t%10.9f" "\t%10.9f" = Get(cell_mass);
	#m_endif
}

The above macros could be used in the following manner

Out_Results("output.txt") {
	 O_R(csL)
	 O_R(csG)
	 O_R(Get(scale))
	 O_R_cellprms(1)
	 O_R(Get(r_wp))
}

Describing each of the columns is also of importance. The following macros allow for the writing of descriptive text to head each column of data in the output. The parameter and header macros must be manually updated to ensure that they both correspond.

Please note the “@” present in the first entry of the header. This is important for the subsequent data processing and plotting.

macro Out_Header(outFileName) {
	out outFileName append
		Out_String("@file\t") 
		Out_String("seqno\t") 
		Out_String("phase")
}
 
macro O_H(head) {
	Out_String("\t")	Out_String(head)			
	Out_String("\t")	Out_String(head##_err)	
}
 
macro O_H_cellprms {
	Out_String("\t")	Out_String("a")					
	Out_String("\t")	Out_String("a_err")
	Out_String("\t")	Out_String("b")
	Out_String("\t")	Out_String("b_err")
	Out_String("\t")	Out_String("c")
	Out_String("\t")	Out_String("c_err")
	Out_String("\t")	Out_String("al")
	Out_String("\t")	Out_String("al_err")
	Out_String("\t")	Out_String("be")
	Out_String("\t")	Out_String("be_err")
	Out_String("\t")	Out_String("ga")
	Out_String("\t")	Out_String("ga_err")
	Out_String("\t")	Out_String("cellVol")
	Out_String("\t")	Out_String("cellVol_err")
	Out_String("\t")	Out_String("cellMass")
	Out_String("\t")	Out_String("cellMass_err")
}

The above macros could be used in the following manner

Out_Header("output.txt") {
	 O_H(csL)
	 O_H(csG)
	 O_H(scale)
	 O_H_cellprms
	 O_H(r_wp)
}

Sometimes it is nice to output calculated values, such as LVol. In these cases, the output macros must be written in a robust manner to allow for the potential of some parameters not existing in some structures.

Example calculations of LVol and e0 are given; they can be easily expanded to other calculations. The error checking used allows for the existence of both, either, or none of the parameters, as well as the complete absence of one or the other parameters from the macro call.

macro LVol_v(csg, csl) 
{
	#m_ifarg csg "" 
		IF Prm_There(csl) THEN
			1 / IB_from_CS(,csl)	
		ELSE
			-1
		ENDIF		
	#m_else #m_ifarg csl ""
		IF Prm_There(csg) THEN
			1 / IB_from_CS(csg,)
		ELSE
			-1
		ENDIF
	#m_else
		IF And(Prm_There(csg), Prm_There(csl)) THEN
			1 / IB_from_CS(csg, csl) 
		ELSE IF Prm_There(csg) THEN
			1 / IB_from_CS(csg,)
		ELSE IF Prm_There(csl) THEN
			1 / IB_from_CS(,csl)	
		ELSE
			-1
		ENDIF ENDIF ENDIF
	#m_endif
	#m_endif
}
 
 
macro e0_v(strg, strl) 
{
	#m_ifarg strg "" 
		IF Prm_There(strl) THEN
			Voigt_FWHM_GL(0, strl) .25 Pi/360
		ELSE
			-1
		ENDIF		
	#m_else #m_ifarg strl ""
		IF Prm_There(strg) THEN
			Voigt_FWHM_GL(strg, 0) .25 Pi/360
		ELSE
			-1
		ENDIF
	#m_else
		IF And(Prm_There(strg), Prm_There(strl)) THEN
			Voigt_FWHM_GL(strg, strl) .25 Pi/360
		ELSE IF Prm_There(strg) THEN
			Voigt_FWHM_GL(strg, 0) .25 Pi/360
		ELSE IF Prm_There(strl) THEN
			Voigt_FWHM_GL(0, strl) .25 Pi/360
		ELSE
			-1
		ENDIF ENDIF ENDIF
	#m_endif
	#m_endif
}

It is almost always preferred to graph the output to ensure that the refinements are behaving themselves. There are many tools to do this. The example given here uses gnuplot to plot the data, with a variety of Unix/Linux tools made available through cygwin.

In order to use the scripts below, you will need to install cygwin and install gnuplot with the cygwin installation. If you are not comfortable in using cygwin, after you've installed it, there is also a Windows batch file which you can use to automatically run the cygwin scripts to process the data.

There is probably a way to put the scripts in a single location and make them accessible everywhere, but I haven't figured out how to do that in cygwin (only in Windows); you'll need to copy the scripts into each directory you want to use them in.

The following script takes the data output from the output macros above, massages it into a format that gnuplot can plot, and produces a multi-page PDF document with a single parameter plotted on each page. This is not a publication-quality graph; it is designed to give feedback as to the validity of the model you are using.

This code is saved as plotme.sh, and is used as > ./plotme.sh output.txt, where output.txt is the name of the output file from Topas.

#!/bin/bash
 
file=$1
tmp="tmp.txt"
output="forGnuplot.txt"
header=$(head -n1 $file)
 
 
############################
# awk script               #
############################
read -d '' awkscript << 'EOF'
BEGIN	{ OFS = "\\t" }
 
/^@/	{
	#save header fields into an array if the line starts with a "@"
	for (i = 1; i <= NF; ++i)
		header[i] = $i
	next
}
 
#If we're not on the first line, and the 3rd token of the current line
#  is not the same as the third token of the previous line
NR > 1 && $3!=p {
	#output two blank lines if needed
	if (print_blank) {
		print "\\n"
	}
	print_blank = 1 #this gets set here to get the first line right
 
	#print first three headers as-is
	for (i = 1; i <= 3; ++i)
		printf("%s%s", header[i], OFS)
 
	#prepend column three to remaining headers
	for (i = 4; i < NF; ++i)
		printf("%s_%s%s", $3, header[i], OFS)
	printf("%s_%s%s", $3, header[NF], ORS)
}
 
# Otherwise, save value from column 3, and print everything
{ p=$3; print }
EOF
############################
# end awk script           #
############################
 
 
 
#sort the topas output file by the third column, and then sort
#  within each sorted section by the second column.
#	and  then put the header back on the sorted file.
#  3rd = phase name, 2nd = seqno. the "n" sorts numerically
# Unix stackexchange 52762
(head -n1 $file && tail -n +2 $file | sort -k 3,3 -k 2n,2n) > ${tmp}
 
 
#get the name of the phase and prepend it to the data column header titles
#  Unix stackexchange 460246
awk "$awkscript" ${tmp} > ${output}
 
 
#get the number of columns in the data file
numcols=$(echo $header | awk '{print NF}')
 
#get the number of phases - count the number of empty lines and divide by two.
numphases=$(grep -cvP '\S' ${output})
numphases=$((($numphases/2)+1))
 
 
#if the 5th token ends in '_err', then skip the error columns when plotting
amIAnError=$(echo $header | awk '{print $5}')
if [[ "$amIAnError" == *\_err ]]; then
	skipError=2
else
	skipError=1
fi
 
 
rm ${tmp}
rm figure.pdf
 
#currently fixed, but will later allow this to be changed through a command line argument
xcol=2
 
#plot the data
gnuplot <<-EOF
set print "-"
set encoding iso_8859_1
set terminal postscript landscape noenhanced color 16
set output "figure.ps"
set key autotitle columnhead
set key outside
set key right above
do for [j=0:(${numphases}-1)] { #cycle over all of the data blocks
	do for [i=4:${numcols}:${skipError}] { #plot from the 4th col to the end, skipping of there are errors
		do for [k=${xcol}:${xcol}] { #hack to be the xcol variable working
			stats '${output}' index j every 1:1:0:0:1:0 using i nooutput #get the first value of a column
			if ( STATS_min == -1 ) { continue; } #if that value == -1, skip that column
			plot '${output}' index j using k:i with lp title columnhead #plot all the data!
		}
	}
}
!ps2pdf figure.ps figure.pdf
EOF

If you would prefer to use a Windows batch file, the following file can be run from the Windows command line interface, and calls cygwin in the background to process the data.

This code is saved as plotme.bat, and is used as > plotme output.txt, where output.txt is the name of the output file from Topas.

@echo off
 
REM A constant to use later
SET cygwin=/cygdrive/
 
REM the folder where the batch file is being run from
SET winFolder=%cd%
 
REM replace the \ with / to go from Windows to Unix styles
SET unixFolder=%winFolder:\=/%
 
REM change the drive ":" to be a /
REM  and prepend the cygwin constant to get the 
REM  cygwin directory
SET unixFolder=%unixFolder::=%
SET "unixFolder=%cygwin%%unixFolder%"
 
REM put the command together to be given to cygwin
REM  "replace" is the name of the script to run in cygwin
REM "%*" passess all the command line arguments 
SET "command=cd %unixFolder%; ./plotme.sh %*"
 
 
REM actually run the script.
@echo on
c:\cygwin64\bin\bash --login -c "%command%"

This input file and data has been taken directly from John Evans' tutorial

r_wp  14.7060581 r_exp  9.5411932 r_p  11.0801261 r_wp_dash  24.5432007 r_p_dash  23.5343473 r_exp_dash  15.9234662 weighted_Durbin_Watson  1.50046576 gof  1.54132275
 
iters 100000
chi2_convergence_criteria 0.001
do_errors
 
#list File_Name Temperature identifier {
xye_files\576460-mac-001_reb_0003.xye	30  576460
xye_files\576461-mac-001_reb_0003.xye	50  576461
xye_files\576462-mac-001_reb_0003.xye	70  576462
xye_files\576463-mac-001_reb_0003.xye	90  576463
xye_files\576464-mac-001_reb_0003.xye	110 576464
xye_files\576465-mac-001_reb_0003.xye	130 576465
xye_files\576466-mac-001_reb_0003.xye	150 576466
xye_files\576467-mac-001_reb_0003.xye	170 576467
xye_files\576468-mac-001_reb_0003.xye	190 576468
xye_files\576469-mac-001_reb_0003.xye	210 576469
xye_files\576470-mac-001_reb_0003.xye	230 576470
xye_files\576471-mac-001_reb_0003.xye	250 576471
xye_files\576472-mac-001_reb_0003.xye	270 576472
xye_files\576473-mac-001_reb_0003.xye	290 576473
xye_files\576474-mac-001_reb_0003.xye	310 576474
xye_files\576475-mac-001_reb_0003.xye	330 576475
xye_files\576476-mac-001_reb_0003.xye	350 576476
xye_files\576477-mac-001_reb_0003.xye	370 576477
xye_files\576478-mac-001_reb_0003.xye	400 576478
xye_files\576479-mac-001_reb_0003.xye	450 576479
xye_files\576480-mac-001_reb_0003.xye	500 576480
xye_files\576481-mac-001_reb_0003.xye	550 576481
xye_files\576482-mac-001_reb_0003.xye	600 576482
xye_files\576483-mac-001_reb_0003.xye	650 576483
xye_files\576484-mac-001_reb_0003.xye	700 576484
xye_files\576485-mac-001_reb_0003.xye	750 576485
xye_files\576486-mac-001_reb_0003.xye	800 576486
xye_files\576487-mac-001_reb_0003.xye	850 576487
xye_files\576488-mac-001_reb_0003.xye	900 576488
xye_files\576489-mac-001_reb_0003.xye	950 576489 
}
 
prm !te =Temperature(Run_Number);:50.00000
 
 
'Here we define all the macros that we need to use for the file names, identifiers.'
' Note that they all use Run_Number to scroll through the #list'
macro file { File_Name(Run_Number) }
macro seqno { Temperature(Run_Number) } 
macro ident { identifier(Run_Number) }
macro outFileName { output.txt }
 
 
 
Sequential_Refinement(30, ident)
 
 
#define OUTPUT
'This single output macro encapsulate all of the desired outputs, allowing it '
'  to be easily turned on and off with the above #define'
' The Output macro is referred to at the end of the input file '
macro Output {
	'Only write the header the first time the file is run'
	 #if Run_Number == 0;
	 Out_Header(outFileName)
	 	O_H(temp)
	 	O_H(th2_zero)
	 	O_H(csL)
	 	O_H(csG)
	 	O_H(strL)
	 	O_H(strG)
	 	O_H(Al_O_beq)
	 	O_H(Si_beq)
	 	O_H_cellprms
	 	O_H(Lvol)
	 	O_H(e0)
	 	O_H(density)
	 	O_H(LAC)
	 	O_H(scale)
	 	O_H(wtpct)
	 	O_H(RBragg)
	 	O_H(Rwp)
	 	O_H(Rexp)
	 	O_H(gof)
	 #endif
 
	'output the following parameters for each str	'
	' Yes, there is doubling up on things like R_wp, but '
	' this is an expedient way of doing it. '
	for strs {
		Out_Results(outFileName) {
			O_R(te)
			O_R(zero)
			O_R(csL)
			O_R(csG)
			O_R(strL)
			O_R(strG)
			O_R(beq_Al_O)
			O_R(beq_Si)
			O_R_cellprms(1)
			O_R(LVol_v(csG,csL))
			O_R(e0_v(strG, strL))
			O_R(Phase_Density_Eqn_g_on_cm3)
			O_R(Phase_LAC_Eqn_1_on_cm)
			O_R(Get(scale))
			O_R(Get(weight_percent))
			O_R(Get(r_bragg))
			O_R(Get(r_wp))
			O_R(Get(r_exp))
			O_R(Get(gof))
		}
	}
}
 
 
 
xdd file
	start_X 5
	finish_X 65
	x_calculation_step = Yobs_dx_at(Xo);
	'lambda derived on peak shape derived on 574646-mac-001_offline.xye on 21/4/2017.xye by John 2016'
	'Si zero was -1.69258/1000 degrees'
	lam ymin_on_ymax 0.00001 la 1.0 lo   0.8257653_8.44468382e-008 lh 0.1
	LP_Factor( 90) 'change the LP correction  or lh value if required'
   prm zero -0.73189` th2_offset = (zero/1000);: -0.000731892355`
	bkg @  33.8497345` -20.6790085` -0.0215825246`  4.12571439` -7.26100925`  11.085209` -8.51176792`  0.504480555`  5.02091543` -5.47486731`  3.66723328` -2.31323425` -0.875693589`  3.93798196` -3.78164372`  2.5772305` -1.73983838`  0.593683324`
 
    str
		phase_name Al2O3
 
 
		'Note the use of local parameters to allow for the same names to be used for the same parameters '
		' in different structures. This significantly simplifies the output macro '
		local csL 441.48490` min 20 max 5000
		local csG 10000.00000`_LIMIT_MIN_0.3 min 20 max 5000
		local strL 0.01530` min 0.00001 max 2
		local strG 0.00011`_LIMIT_MIN_0.0001 min 0.00001 max 2
 
 
  		LVol_FWHM_CS_G_L(1, 281.81513`, 0.89, 392.90767`, ,csG  , ,csL )
  		e0_from_Strain( 0.00003`, , strG, , strL)
		Hexagonal(lpa_1  4.759307`, lpc_1  12.992397`)
		MVW( 611.768, 254.863`, 72.020`)
		space_group "R-3cH"
		site Al1 num_posns 12	x 0    	y 0	z 0.148	occ Al+3 1	beq beq_Al_O  0.34729` 
		site O1  num_posns 18	x 0.306	y 0	z 0.25 	occ O-2  1	beq beq_Al_O  0.34729`
		scale  scal_1  6.13160855e-005`
		r_bragg  2.18302298
		Phase_Density_g_on_cm3( 3.98592`)
 
	str
		phase_name silicon
		Cubic(lpa_2  5.431042)
		MVW( 224.684, 160.195`, 27.980`)
		space_group "Fd-3mS"
		site Si1	num_posns 8	x 0	y 0	z 0	occ Si 1	beq beq_Si  0.38226`
		scale  scal_2  0.000103012159`
		r_bragg  2.01378994
		Phase_Density_g_on_cm3( 2.32901`)
 
	for strs {
			'peak shape derived on 574646-mac-001_offline.xye on 21/4/2017'
			'This is a fixed instrumental profile'
			'Just use size/strain on your sample'
			TCHZ_Peak_Type(!pku,-0.00072_0.00002,!pkv, -0.00008_0.00001,!pkw, -0.00080_0.00002,!pkz, 0.00087_0.00002,!pky, 0.01490_0.00011,!pkx, 0.00175_0.00002)
			Simple_Axial_Model(!axial, 2.12938_0.00228)
	}
 
	#ifdef OUTPUT
		Output
	#endif

The output straight from Topas looks like:

@file	seqno	phase	temp	temp_err	th2_zero	th2_zero_err	csL	csL_err	csG	csG_err	strL	strL_err	strG	strG_err	Al_O_beq	Al_O_beq_err	Si_beq	Si_beq_err	a	a_err	b	b_err	c	c_err	al	al_err	be	be_err	ga	ga_err	cellVol	cellVol_err	cellMass	cellMass_err	Lvol	Lvol_err	e0	e0_err	density	density_err	LAC	LAC_err	scale	scale_err	wtpct	wtpct_err	RBragg	RBragg_err	Rwp	Rwp_err	Rexp	Rexp_err	gof	gof_err
xye_files\576460-mac-001_reb_0003.xye	30	Al2O3	30.000000000	0.000000000	-0.740395087	0.034251094	457.056345418	18.647401687	5000.000000000	5836.253245142	0.013722097	0.001656271	0.000010000	0.906905709	0.352918542	0.014508964	0.382080499	0.014808988	4.759301460	0.000009336	4.759301460	0.000009336	12.992385154	0.000041209	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	254.862504865	0.001285843	611.767656000	0.000000000	289.516481798	12.883985498	0.000029935	0.000297908	3.985932675	0.000020107	20.182163481	0.000101808	0.000061165	0.000000254	72.005379050	0.122017420	2.129176452	0.000000000	14.632201273	0.000000000	9.541193204	0.000000000	1.533581907	0.000000000
xye_files\576460-mac-001_reb_0003.xye	30	silicon	30.000000000	0.000000000	-0.740395087	0.034251094	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.352918542	0.014508964	0.382080499	0.014808988	5.431041634	0.000005881	5.431041634	0.000005881	5.431041634	0.000005881	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	160.195162072	0.000520495	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.329014244	0.000007565	24.020119193	0.000078021	0.000103011	0.000000455	27.994620950	0.122017420	2.012050371	0.000000000	14.632201273	0.000000000	9.541193204	0.000000000	1.533581907	0.000000000
xye_files\576461-mac-001_reb_0003.xye	50	Al2O3	50.000000000	0.000000000	-0.812397177	0.035303714	464.403780160	19.173135735	5000.000000000	5809.071294680	0.013181063	0.001643816	0.000010000	0.894178127	0.349627634	0.014540330	0.408054377	0.014973569	4.759793589	0.000009383	4.759793589	0.000009383	12.994024245	0.000041209	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	254.947374482	0.001290043	611.767656000	0.000000000	294.092665429	13.239741734	0.000028754	0.000292552	3.984605795	0.000020159	20.175445026	0.000102072	0.000060399	0.000000252	72.102460855	0.122505922	2.212796335	0.000000000	14.691631182	0.000000000	9.585669178	0.000000000	1.532666203	0.000000000
xye_files\576461-mac-001_reb_0003.xye	50	silicon	50.000000000	0.000000000	-0.812397177	0.035303714	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.349627634	0.014540330	0.408054377	0.014973569	5.431334617	0.000006056	5.431334617	0.000006056	5.431334617	0.000006056	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	160.221089130	0.000536020	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.328637362	0.000007788	24.016232245	0.000080322	0.000101248	0.000000451	27.897539145	0.122505922	1.936206569	0.000000000	14.691631182	0.000000000	9.585669178	0.000000000	1.532666203	0.000000000
xye_files\576462-mac-001_reb_0003.xye	70	Al2O3	70.000000000	0.000000000	-0.880848871	0.035525317	485.853333685	21.025288239	5000.000000000	5835.183824737	0.015792581	0.001656884	0.000010000	0.916456708	0.331996481	0.014451057	0.420349853	0.014921309	4.760311020	0.000009487	4.760311020	0.000009487	12.995620523	0.000041422	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	255.034133834	0.001301636	611.767656000	0.000000000	307.438086970	14.503216691	0.000034452	0.000304838	3.983250283	0.000020326	20.168581598	0.000102919	0.000060367	0.000000250	71.922823012	0.122021715	2.292445550	0.000000000	14.548238223	0.000000000	9.559905369	0.000000000	1.521797305	0.000000000
xye_files\576462-mac-001_reb_0003.xye	70	silicon	70.000000000	0.000000000	-0.880848871	0.035525317	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.331996481	0.014451057	0.420349853	0.014921309	5.431624209	0.000006091	5.431624209	0.000006091	5.431624209	0.000006091	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	160.246718857	0.000539130	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.328264921	0.000007831	24.012391109	0.000080762	0.000102119	0.000000451	28.077176988	0.122021715	2.151463548	0.000000000	14.548238223	0.000000000	9.559905369	0.000000000	1.521797305	0.000000000
xye_files\576463-mac-001_reb_0003.xye	90	Al2O3	90.000000000	0.000000000	-0.703527828	0.035289268	475.605918859	20.342679603	5000.000000000	5897.549999134	0.014390428	0.001668355	0.000010000	0.914911794	0.352004457	0.014676691	0.480279412	0.015330682	4.760897115	0.000009484	4.760897115	0.000009484	12.997435186	0.000041612	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	255.132558739	0.001304070	611.767656000	0.000000000	301.064960013	14.045940582	0.000031393	0.000302022	3.981713627	0.000020349	20.160800973	0.000103032	0.000059966	0.000000251	71.831369590	0.124216169	2.488148571	0.000000000	14.708246327	0.000000000	9.591345896	0.000000000	1.533491388	0.000000000
xye_files\576463-mac-001_reb_0003.xye	90	silicon	90.000000000	0.000000000	-0.703527828	0.035289268	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.352004457	0.014676691	0.480279412	0.015330682	5.431969563	0.000006097	5.431969563	0.000006097	5.431969563	0.000006097	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	160.277287294	0.000539724	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.327820870	0.000007836	24.007811413	0.000080821	0.000101921	0.000000458	28.168630410	0.124216169	1.917091353	0.000000000	14.708246327	0.000000000	9.591345896	0.000000000	1.533491388	0.000000000
xye_files\576464-mac-001_reb_0003.xye	110	Al2O3	110.000000000	0.000000000	-0.701583629	0.035318818	480.349448846	20.517785024	5000.000000000	5830.324740872	0.015176590	0.001659493	0.000010000	0.917406941	0.381850116	0.014560194	0.507470746	0.015241752	4.761478894	0.000009443	4.761478894	0.000009443	12.999133546	0.000041549	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	255.228262771	0.001300156	611.767656000	0.000000000	304.015666103	14.161232126	0.000033108	0.000304387	3.980220587	0.000020272	20.153241191	0.000102646	0.000061035	0.000000252	72.107533398	0.121844748	2.065533571	0.000000000	14.513534949	0.000000000	9.549136409	0.000000000	1.519879320	0.000000000
xye_files\576464-mac-001_reb_0003.xye	110	silicon	110.000000000	0.000000000	-0.701583629	0.035318818	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.381850116	0.014560194	0.507470746	0.015241752	5.432316833	0.000006122	5.432316833	0.000006122	5.432316833	0.000006122	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	160.308029204	0.000542026	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.327374469	0.000007867	24.003207489	0.000081134	0.000102346	0.000000455	27.892466602	0.121844748	2.058927699	0.000000000	14.513534949	0.000000000	9.549136409	0.000000000	1.519879320	0.000000000
xye_files\576465-mac-001_reb_0003.xye	130	Al2O3	130.000000000	0.000000000	-0.736181437	0.036114760	481.324413199	20.726623111	5000.000000000	5873.782695800	0.015765805	0.001673105	0.000010000	0.931858886	0.379068548	0.014651644	0.511254055	0.015342909	4.762064520	0.000009612	4.762064520	0.000009612	13.000969502	0.000042139	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	255.327105405	0.001321909	611.767656000	0.000000000	304.622016741	14.308217416	0.000034394	0.000309927	3.978679758	0.000020596	20.145439437	0.000104283	0.000059907	0.000000248	72.020563118	0.122483432	2.073157162	0.000000000	14.503811050	0.000000000	9.600815270	0.000000000	1.510685358	0.000000000
xye_files\576465-mac-001_reb_0003.xye	130	silicon	130.000000000	0.000000000	-0.736181437	0.036114760	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.379068548	0.014651644	0.511254055	0.015342909	5.432654340	0.000006251	5.432654340	0.000006251	5.432654340	0.000006251	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	160.337910675	0.000553513	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.326940726	0.000008031	23.998734117	0.000082823	0.000100910	0.000000450	27.979436882	0.122483432	2.302132815	0.000000000	14.503811050	0.000000000	9.600815270	0.000000000	1.510685358	0.000000000
xye_files\576466-mac-001_reb_0003.xye	150	Al2O3	150.000000000	0.000000000	-0.635163488	0.036157329	499.236908045	22.525692251	5000.000000000	5909.062839966	0.016637932	0.001695928	0.000010000	0.948028749	0.410719473	0.014885177	0.564343278	0.015578883	4.762667978	0.000009678	4.762667978	0.000009678	13.002850501	0.000042344	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	255.428771061	0.001330277	611.767656000	0.000000000	315.754622440	15.516606620	0.000036296	0.000316427	3.977096165	0.000020709	20.137421157	0.000104859	0.000060639	0.000000254	71.898486551	0.123772162	2.325527727	0.000000000	14.544761034	0.000000000	9.545510299	0.000000000	1.523727970	0.000000000
xye_files\576466-mac-001_reb_0003.xye	150	silicon	150.000000000	0.000000000	-0.635163488	0.036157329	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.410719473	0.014885177	0.564343278	0.015578883	5.433020158	0.000006302	5.433020158	0.000006302	5.433020158	0.000006302	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	160.370302768	0.000558121	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.326470723	0.000008094	23.993886778	0.000083479	0.000102784	0.000000461	28.101513449	0.123772162	1.862890550	0.000000000	14.544761034	0.000000000	9.545510299	0.000000000	1.523727970	0.000000000
xye_files\576467-mac-001_reb_0003.xye	170	Al2O3	170.000000000	0.000000000	-0.590086622	0.035728812	453.762581191	18.832182354	5000.000000000	6005.106591983	0.013262418	0.001704684	0.000010000	0.938671943	0.413333194	0.015046985	0.611639106	0.015903846	4.763309482	0.000009674	4.763309482	0.000009674	13.004715379	0.000042513	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	255.534228924	0.001332419	611.767656000	0.000000000	287.464236568	13.024492832	0.000028932	0.000307294	3.975454835	0.000020726	20.129110531	0.000104941	0.000059743	0.000000252	71.831432519	0.125089853	2.300890720	0.000000000	14.638001041	0.000000000	9.601475435	0.000000000	1.524557464	0.000000000
xye_files\576467-mac-001_reb_0003.xye	170	silicon	170.000000000	0.000000000	-0.590086622	0.035728812	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.413333194	0.015046985	0.611639106	0.015903846	5.433385998	0.000006287	5.433385998	0.000006287	5.433385998	0.000006287	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	160.402701270	0.000556862	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.326000818	0.000008073	23.989040438	0.000083257	0.000101623	0.000000460	28.168567481	0.125089853	2.206670581	0.000000000	14.638001041	0.000000000	9.601475435	0.000000000	1.524557464	0.000000000
xye_files\576468-mac-001_reb_0003.xye	190	Al2O3	190.000000000	0.000000000	-0.555840481	0.036545211	486.968859310	21.540165789	5000.000000000	5934.572845638	0.015283316	0.001700448	0.000010000	0.943067770	0.409043523	0.015009272	0.599686824	0.015906226	4.763945854	0.000009689	4.763945854	0.000009689	13.006662915	0.000042439	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	255.640789615	0.001333070	611.767656000	0.000000000	308.131578414	14.849829691	0.000033341	0.000313037	3.973797716	0.000020719	20.120719961	0.000104905	0.000059801	0.000000252	71.864040181	0.124818793	2.480488544	0.000000000	14.584574024	0.000000000	9.570391793	0.000000000	1.523926537	0.000000000
xye_files\576468-mac-001_reb_0003.xye	190	silicon	190.000000000	0.000000000	-0.555840481	0.036545211	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.409043523	0.015009272	0.599686824	0.015906226	5.433764885	0.000006376	5.433764885	0.000006376	5.433764885	0.000006376	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	160.436259758	0.000564788	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.325514287	0.000008184	23.984022645	0.000084406	0.000101578	0.000000460	28.135959819	0.124818793	2.048403943	0.000000000	14.584574024	0.000000000	9.570391793	0.000000000	1.523926537	0.000000000
xye_files\576469-mac-001_reb_0003.xye	210	Al2O3	210.000000000	0.000000000	-0.539994383	0.035720625	524.784239486	25.071437281	5000.000000000	5959.118009091	0.018798767	0.001716238	0.000010000	0.973833586	0.396436028	0.014981987	0.643849127	0.016009905	4.764583443	0.000009770	4.764583443	0.000009770	13.008603262	0.000042772	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	255.747369202	0.001344351	611.767656000	0.000000000	331.607712627	17.238954179	0.000041011	0.000327895	3.972141684	0.000020876	20.112334897	0.000105705	0.000059208	0.000000249	71.843645119	0.124749760	2.366026678	0.000000000	14.530574512	0.000000000	9.613881168	0.000000000	1.511416072	0.000000000
xye_files\576469-mac-001_reb_0003.xye	210	silicon	210.000000000	0.000000000	-0.539994383	0.035720625	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.396436028	0.014981987	0.643849127	0.016009905	5.434133194	0.000006290	5.434133194	0.000006290	5.434133194	0.000006290	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	160.468885803	0.000557290	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.325041471	0.000008072	23.979146287	0.000083252	0.000100693	0.000000456	28.156354881	0.124749760	2.249226762	0.000000000	14.530574512	0.000000000	9.613881168	0.000000000	1.511416072	0.000000000
xye_files\576470-mac-001_reb_0003.xye	230	Al2O3	230.000000000	0.000000000	-0.602201960	0.036026591	476.949364242	20.800670227	5000.000000000	6008.348691468	0.015686520	0.001721346	0.000010000	0.965496459	0.454899400	0.015107205	0.662714936	0.016045773	4.765202339	0.000009769	4.765202339	0.000009769	13.010538402	0.000042797	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	255.851868646	0.001344936	611.767656000	0.000000000	301.900750276	14.365870176	0.000034221	0.000321010	3.970519313	0.000020868	20.104120270	0.000105664	0.000060367	0.000000253	72.127859367	0.123927445	2.364320116	0.000000000	14.503697518	0.000000000	9.577692663	0.000000000	1.514320623	0.000000000
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xye_files\576482-mac-001_reb_0003.xye	600	Al2O3	600.000000000	0.000000000	0.243515384	0.038199574	571.549446449	30.667820442	4990.261863379	6204.664828433	0.020878422	0.001821147	0.001021860	0.016231043	0.622097837	0.016006061	1.305297460	0.018373357	4.778515190	0.000010556	4.778515190	0.000010556	13.050935698	0.000045537	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	258.082301716	0.001452960	611.767656000	0.000000000	360.538671367	21.060516557	0.000045579	0.000006162	3.936204765	0.000022157	19.930373777	0.000112187	0.000060050	0.000000257	71.837437941	0.129141067	2.917034455	0.000000000	14.707107212	0.000000000	9.653941019	0.000000000	1.523430398	0.000000000
xye_files\576482-mac-001_reb_0003.xye	600	silicon	600.000000000	0.000000000	0.243515384	0.038199574	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.622097837	0.016006061	1.305297460	0.018373357	5.442205084	0.000007078	5.442205084	0.000007078	5.442205084	0.000007078	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	161.185032509	0.000628942	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.314711289	0.000009029	23.872606701	0.000093123	0.000102632	0.000000487	28.162562059	0.129141067	2.333737610	0.000000000	14.707107212	0.000000000	9.653941019	0.000000000	1.523430398	0.000000000
xye_files\576483-mac-001_reb_0003.xye	650	Al2O3	650.000000000	0.000000000	0.474401850	0.038125276	617.597087290	35.371338252	4999.961931319	5853.958160914	0.021573696	0.001807885	0.000053449	0.264120160	0.655948994	0.016271230	1.359971313	0.018884746	4.780372042	0.000010517	4.780372042	0.000010517	13.056618491	0.000045550	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	258.395378290	0.001450992	611.767656000	0.000000000	388.959838814	23.999400944	0.000047051	0.000079741	3.931435587	0.000022073	19.906225771	0.000111763	0.000059957	0.000000260	71.996582090	0.130434474	2.630110732	0.000000000	14.812027788	0.000000000	9.643557790	0.000000000	1.535950539	0.000000000
xye_files\576483-mac-001_reb_0003.xye	650	silicon	650.000000000	0.000000000	0.474401850	0.038125276	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.655948994	0.016271230	1.359971313	0.018884746	5.443278121	0.000007160	5.443278121	0.000007160	5.443278121	0.000007160	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	161.280393655	0.000636529	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.313342656	0.000009127	23.858491413	0.000094135	0.000101732	0.000000490	28.003417910	0.130434474	1.890718721	0.000000000	14.812027788	0.000000000	9.643557790	0.000000000	1.535950539	0.000000000
xye_files\576484-mac-001_reb_0003.xye	700	Al2O3	700.000000000	0.000000000	-0.526273384	0.038935630	637.841132082	37.199990179	4947.285123427	13438.184133285	0.019403499	0.001801538	0.017463350	0.002502621	0.670065855	0.016112170	1.422492336	0.018911144	4.782005309	0.000010457	4.782005309	0.000010457	13.061399680	0.000045021	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	258.666662023	0.001440398	611.767656000	0.000000000	401.320325660	34.046659264	0.000065602	0.000005708	3.927312387	0.000021866	19.885348573	0.000110715	0.000060371	0.000000258	71.892475084	0.129191661	2.512370531	0.000000000	14.560790968	0.000000000	9.597527038	0.000000000	1.517139875	0.000000000
xye_files\576484-mac-001_reb_0003.xye	700	silicon	700.000000000	0.000000000	-0.526273384	0.038935630	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.670065855	0.016112170	1.422492336	0.018911144	5.444066268	0.000007399	5.444066268	0.000007399	5.444066268	0.000007399	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	161.350460475	0.000657907	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.312338082	0.000009426	23.848130807	0.000097212	0.000103028	0.000000492	28.107524916	0.129191661	2.354752381	0.000000000	14.560790968	0.000000000	9.597527038	0.000000000	1.517139875	0.000000000
xye_files\576485-mac-001_reb_0003.xye	750	Al2O3	750.000000000	0.000000000	0.385175915	0.039246091	610.019717257	33.217870851	4685.455320000	9627.099430640	0.016395372	0.001751439	0.013063504	0.002831417	0.711286407	0.016218156	1.508287062	0.019256781	4.783891686	0.000010326	4.783891686	0.000010326	13.067210074	0.000043966	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	258.985936123	0.001417508	611.767656000	0.000000000	383.728193537	27.505767901	0.000052157	0.000006130	3.922470853	0.000021465	19.860834204	0.000108687	0.000060830	0.000000260	71.979253723	0.129974054	2.950887519	0.000000000	14.687161093	0.000000000	9.590819890	0.000000000	1.531377011	0.000000000
xye_files\576485-mac-001_reb_0003.xye	750	silicon	750.000000000	0.000000000	0.385175915	0.039246091	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.711286407	0.016218156	1.508287062	0.019256781	5.445231543	0.000007453	5.445231543	0.000007453	5.445231543	0.000007453	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	161.454091421	0.000663055	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.310853884	0.000009487	23.832823642	0.000097847	0.000103426	0.000000500	28.020746277	0.129974054	2.048285481	0.000000000	14.687161093	0.000000000	9.590819890	0.000000000	1.531377011	0.000000000
xye_files\576486-mac-001_reb_0003.xye	800	Al2O3	800.000000000	0.000000000	0.615905821	0.040336826	664.506446000	38.932240154	4669.090957500	11059.275471658	0.015691558	0.001742441	0.019392934	0.002168846	0.746072454	0.016230079	1.611810418	0.019528069	4.785681560	0.000010345	4.785681560	0.000010345	13.072544178	0.000043899	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	259.285567968	0.001419444	611.767656000	0.000000000	417.086865991	35.001868954	0.000063680	0.000005182	3.917938024	0.000021445	19.837882913	0.000108584	0.000060969	0.000000260	72.085191042	0.129650061	2.619215822	0.000000000	14.605357268	0.000000000	9.564971351	0.000000000	1.526962992	0.000000000
xye_files\576486-mac-001_reb_0003.xye	800	silicon	800.000000000	0.000000000	0.615905821	0.040336826	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.746072454	0.016230079	1.611810418	0.019528069	5.446266357	0.000007690	5.446266357	0.000007690	5.446266357	0.000007690	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	161.546157253	0.000684344	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.309536919	0.000009781	23.819241216	0.000100873	0.000103180	0.000000499	27.914808958	0.129650061	2.132872592	0.000000000	14.605357268	0.000000000	9.564971351	0.000000000	1.526962992	0.000000000
xye_files\576487-mac-001_reb_0003.xye	850	Al2O3	850.000000000	0.000000000	0.722434934	0.040343271	714.722833828	44.636588047	2178.068185000	1198.875602027	0.015466636	0.001735171	0.020826557	0.002095425	0.767416573	0.016438122	1.680948637	0.020065756	4.787399126	0.000010309	4.787399126	0.000010309	13.077820776	0.000043809	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	259.576448002	0.001416312	611.767656000	0.000000000	427.213673414	35.882196033	0.000066296	0.000005057	3.913547603	0.000021350	19.815652684	0.000108101	0.000060298	0.000000260	72.118118689	0.131459632	2.728377503	0.000000000	14.752155616	0.000000000	9.639118018	0.000000000	1.530446623	0.000000000
xye_files\576487-mac-001_reb_0003.xye	850	silicon	850.000000000	0.000000000	0.722434934	0.040343271	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.767416573	0.016438122	1.680948637	0.020065756	5.447250983	0.000007725	5.447250983	0.000007725	5.447250983	0.000007725	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	161.633790505	0.000687708	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.308284754	0.000009818	23.806327100	0.000101259	0.000101935	0.000000502	27.881881311	0.131459632	2.393207079	0.000000000	14.752155616	0.000000000	9.639118018	0.000000000	1.530446623	0.000000000
xye_files\576488-mac-001_reb_0003.xye	900	Al2O3	900.000000000	0.000000000	0.776417065	0.042196441	688.788503433	42.260247768	2001.956169360	1029.026606398	0.010628207	0.001773902	0.027199411	0.001749762	0.808852408	0.016956026	1.764116546	0.020941668	4.789100669	0.000010533	4.789100669	0.000010533	13.082861626	0.000044520	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	259.861123667	0.001445211	611.767656000	0.000000000	409.387295670	34.159971953	0.000072825	0.000004464	3.909260345	0.000021738	19.793944804	0.000110066	0.000060604	0.000000268	72.239120277	0.134983562	2.875642304	0.000000000	15.094544364	0.000000000	9.611836520	0.000000000	1.570412099	0.000000000
xye_files\576488-mac-001_reb_0003.xye	900	silicon	900.000000000	0.000000000	0.776417065	0.042196441	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.808852408	0.016956026	1.764116546	0.020941668	5.448210000	0.000008077	5.448210000	0.000008077	5.448210000	0.000008077	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	161.719174962	0.000719295	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.307066026	0.000010258	23.793757840	0.000105798	0.000101896	0.000000518	27.760879723	0.134983562	2.691516046	0.000000000	15.094544364	0.000000000	9.611836520	0.000000000	1.570412099	0.000000000
xye_files\576489-mac-001_reb_0003.xye	950	Al2O3	950.000000000	0.000000000	0.908465161	0.041659576	880.300942662	67.529064704	672.242063899	43.550305342	0.013083333	0.001729642	0.022609201	0.002153541	0.818147427	0.016859076	1.878076692	0.021330769	4.790795509	0.000010394	4.790795509	0.000010394	13.088166022	0.000044049	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	260.150517741	0.001428618	611.767656000	0.000000000	347.809930056	17.378705314	0.000066501	0.000005177	3.904911644	0.000021440	19.771925819	0.000108560	0.000060204	0.000000266	72.155076155	0.135357157	2.934422060	0.000000000	15.041938064	0.000000000	9.633142205	0.000000000	1.561477838	0.000000000
xye_files\576489-mac-001_reb_0003.xye	950	silicon	950.000000000	0.000000000	0.908465161	0.041659576	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	0.818147427	0.016859076	1.878076692	0.021330769	5.449192447	0.000008084	5.449192447	0.000008084	5.449192447	0.000008084	90.000000000	0.000000000	90.000000000	0.000000000	90.000000000	0.000000000	161.806676611	0.000720217	224.684000000	0.000000000	-1.000000000	0.000000000	-1.000000000	0.000000000	2.305818413	0.000010260	23.780890676	0.000105819	0.000101706	0.000000519	27.844923845	0.135357157	2.427020131	0.000000000	15.041938064	0.000000000	9.633142205	0.000000000	1.561477838	0.000000000

Once the data has gone through the gnuplot script, it looks like

@file	seqno	phase	Al2O3_temp	Al2O3_temp_err	Al2O3_th2_zero	Al2O3_th2_zero_err	Al2O3_csL	Al2O3_csL_err	Al2O3_csG	Al2O3_csG_err	Al2O3_strL	Al2O3_strL_err	Al2O3_strG	Al2O3_strG_err	Al2O3_Al_O_beq	Al2O3_Al_O_beq_err	Al2O3_Si_beq	Al2O3_Si_beq_err	Al2O3_a	Al2O3_a_err	Al2O3_b	Al2O3_b_err	Al2O3_c	Al2O3_c_err	Al2O3_al	Al2O3_al_err	Al2O3_be	Al2O3_be_err	Al2O3_ga	Al2O3_ga_err	Al2O3_cellVol	Al2O3_cellVol_err	Al2O3_cellMass	Al2O3_cellMass_err	Al2O3_Lvol	Al2O3_Lvol_err	Al2O3_e0	Al2O3_e0_err	Al2O3_density	Al2O3_density_err	Al2O3_LAC	Al2O3_LAC_err	Al2O3_scale	Al2O3_scale_err	Al2O3_wtpct	Al2O3_wtpct_err	Al2O3_RBragg	Al2O3_RBragg_err	Al2O3_Rwp	Al2O3_Rwp_err	Al2O3_Rexp	Al2O3_Rexp_err	Al2O3_gof	Al2O3_gof_err
xye_files\576460-mac-001_reb_0003.xye	30	Al2O3	30.000000000	0.000000000	-0.740395087	0.034251094	457.056345418	18.647401687	5000.000000000	5836.253245142	0.013722097	0.001656271	0.000010000	0.906905709	0.352918542	0.014508964	0.382080499	0.014808988	4.759301460	0.000009336	4.759301460	0.000009336	12.992385154	0.000041209	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	254.862504865	0.001285843	611.767656000	0.000000000	289.516481798	12.883985498	0.000029935	0.000297908	3.985932675	0.000020107	20.182163481	0.000101808	0.000061165	0.000000254	72.005379050	0.122017420	2.129176452	0.000000000	14.632201273	0.000000000	9.541193204	0.000000000	1.533581907	0.000000000
xye_files\576461-mac-001_reb_0003.xye	50	Al2O3	50.000000000	0.000000000	-0.812397177	0.035303714	464.403780160	19.173135735	5000.000000000	5809.071294680	0.013181063	0.001643816	0.000010000	0.894178127	0.349627634	0.014540330	0.408054377	0.014973569	4.759793589	0.000009383	4.759793589	0.000009383	12.994024245	0.000041209	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	254.947374482	0.001290043	611.767656000	0.000000000	294.092665429	13.239741734	0.000028754	0.000292552	3.984605795	0.000020159	20.175445026	0.000102072	0.000060399	0.000000252	72.102460855	0.122505922	2.212796335	0.000000000	14.691631182	0.000000000	9.585669178	0.000000000	1.532666203	0.000000000
xye_files\576462-mac-001_reb_0003.xye	70	Al2O3	70.000000000	0.000000000	-0.880848871	0.035525317	485.853333685	21.025288239	5000.000000000	5835.183824737	0.015792581	0.001656884	0.000010000	0.916456708	0.331996481	0.014451057	0.420349853	0.014921309	4.760311020	0.000009487	4.760311020	0.000009487	12.995620523	0.000041422	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	255.034133834	0.001301636	611.767656000	0.000000000	307.438086970	14.503216691	0.000034452	0.000304838	3.983250283	0.000020326	20.168581598	0.000102919	0.000060367	0.000000250	71.922823012	0.122021715	2.292445550	0.000000000	14.548238223	0.000000000	9.559905369	0.000000000	1.521797305	0.000000000
xye_files\576463-mac-001_reb_0003.xye	90	Al2O3	90.000000000	0.000000000	-0.703527828	0.035289268	475.605918859	20.342679603	5000.000000000	5897.549999134	0.014390428	0.001668355	0.000010000	0.914911794	0.352004457	0.014676691	0.480279412	0.015330682	4.760897115	0.000009484	4.760897115	0.000009484	12.997435186	0.000041612	90.000000000	0.000000000	90.000000000	0.000000000	120.000000000	0.000000000	255.132558739	0.001304070	611.767656000	0.000000000	301.064960013	14.045940582	0.000031393	0.000302022	3.981713627	0.000020349	20.160800973	0.000103032	0.000059966	0.000000251	71.831369590	0.124216169	2.488148571	0.000000000	14.708246327	0.000000000	9.591345896	0.000000000	1.533491388	0.000000000
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The produced PDF file looks like this.