TiO2_fine_qmax26.gr

History written:     Tue Apr 22 15:42:25 2008
Produced by Luke
####### Get_XPDF #######

##### General_Setting
title=X-ray PDF
workingdirectory=D:\LargeResearchFiles\Diffraction\mucat200804\TiO2_rutile\work\
sourcedir=C:\Program Files\PDFgetX2\
logfile=.pdfgetx2.log
quiet=0    debug=0    autosave_isa=1    savefilenamebase=tio2r_300k_1-6_srXp_qspace
iqfilesurfix=.iq    sqfilesurfix=.sq    fqfilesurfix=.fq    grfilesurfix=.gr

##### DataFileFormat
datatype=2    (0:SPEC, 1:CHI, 2:nxm column, 3:unknown)
num_skiplines=32    comment_id=#    delimiter=
### SPEC Format    scan_id=#S    scan_delimiter=
columnname_id=#L    columnname_delimiter=
data_id=    data_delimiter=
### CHI Format
### nxm column Format
### End of file format

##### Data&Background
samfile=tio2r_300k_1-6_srXp_qspace.chi    num_sams=1
sambkgfile=kapton_bgrd_300k_2-3_srXp_qspace.chi    num_sambkgs=1
confile=    num_cons=1
conbkgfile=    num_conbkgs=1
det#  used  xcol detcol deterrcol xmin  xmax  add_det  mul_det   add_bkg  mul_bkg  add_con  mul_con  add_conbkg   mul_conbkg
  0    1    0    1    2    0.500000    27.0000    0.000000    0.526067    0.000000    0.0776796    0.000000    1.00000    0.000000    1.00000

##### Experiment_Setup
title=PDF analysis
user=AM
facility=APS 6ID-D
temperature=300.000    containermut=0.000500000    filtermut=0.0200000
## X-Ray   radiationtype=3
           (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize)
lambda=0.142773    energy=86.8406    polartype=2    polardegree=0.960000
## MonoChromator  crystaltype=0    (0:Perfect, 1:Mosaic, 2:None)
position=0    (0:Primary beam, 1:Diffracted beam)
dspacetype=0    (0:Si{111}, 1:Ge{111}, 2:Customize)    dspacing=3.13200

##### Sample_Setup information    num_atoms=2
#L symbol valence fractions z user_f1 user_f2 user_macoef
   O    0.00   2.000000     8   0.000000   0.000000   0.001000
  Ti    0.00   1.000000    22   0.000000   0.000000   0.001000
geometry=2    mut=0.50000000    numberdensity=0.00600000
thickness=2.00000    packingFraction=0.500000    theory_mut=0.00717669

##### GetIQ_Setup
xformat=2
smoothcorr_isa=0    selfnormalize_isa=0
#L par_name sample sample_bkg  container container_bkg
smooth_degree  2    2    2    2
smooth_width  6    6    6    6
selfnormalize 0    0    0    0
filtercorr_isa=0    samfiltercorr_isa=0    sambkgfiltercorr_isa=0
confiltercorr_isa=0    conbkgfiltercorr_isa=0
scatveffcorr_isa=1    samconveffcorr_isa=1    sambkgveffcorr_isa=0
conbkgveffcorr_isa=0
nonegative_isa=1    negativevalue=-1.00000

##### Calibration_Data
## Detection efficiency energy dependence    detedepxaxis=0
detedepfunctype=0    detedep_elastic=1.00000    detedep_fluores=1.80000
detedep_quadra=0.000000    detedep_spline=0.000000    detedep_file=
## Detector transmission energy dependence    dettcoefxaxis=0
dettcoeffunctype=0    dettcoef_elastic=0.950000    dettcoef_fluores=0.600000
dettcoef_quadra=0.000000    dettcoef_spline=0.000000    dettcoef_file=

##### IQ_Simulation
### Elastic    used_isa=1    mymethod=1
do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
do_polarization=1    do_oblincident=0    do_energydep=0
do_breitdirac=0    breitdiracexpo=2.00000
do_rulandwin=0    rulandwinwidth=0.00100000
do_useredit=0    add_user=0.000000    mul_user=1.00000
### Compton    used_isa=1    mymethod=1
do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
do_polarization=1    do_oblincident=0    do_energydep=0
do_breitdirac=0    breitdiracexpo=2.00000
do_rulandwin=0    rulandwinwidth=0.00100000
do_useredit=0    add_user=0.000000    mul_user=1.00000
### Fluores    used_isa=1    mymethod=1
do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
do_polarization=1    do_oblincident=0    do_energydep=0
do_breitdirac=0    breitdiracexpo=2.00000
do_rulandwin=0    rulandwinwidth=0.00100000
do_useredit=0    add_user=0.000000    mul_user=1.00000

##### Correction_Setup    corrmethod=0
oblincident_isa=1    dettranscoef=0.980000    samfluore_isa=1
samfluoretype=0    samfluorescale=-86.872335
multiscat_isa=1    xraypolar_isa=1    samabsorp_isa=1
highqscale_isa=1    highqratio=0.600000    scaleconst=0.040910432
scaleconst_theory=0.040910432
comptonscat_isa=1    rulandwin_isa=0    rulandintewidth=0.0100000
comptonmethod=0    breitdirac_isa=1    breitdiracexponent=3
detefficiency_isa=1    detefficiencytype=2    (0-1: linear, 2-3: quadratic)
detefficiency_a=0.041826118    detefficiency_b=-0.021345674
lauediffuse_isa=1
weight_isa=1    weighttype=0    (0: <ASF>^2, 1: <ASF^2>, 2: Data Smoothed)
weightsmoothrmin=3.00000    weightsmoothwidth=100    weightsmoothcycles=600
editsq_isa=0    editsqtype=0    add_sq=0.000000    mul_sq=1.00000
editsqsmoothrmin=3.00000    editsqsmoothwidth=100    editsqsmoothcycles=600
smoothdata_isa=0    smoothfunctype=0    smoothqmin=12.0000    smoothboxwidth=9
interpolateqmin_isa=0    qmininterpolationtype=0
dampfq_isa=0    dampfqtype=0    dampfqwidth=23.0000

##### SqGr_Optimization Setup
ftmethod=0
## S(q)  qmin=0.010000    qmax=26.000000    qgrid=0.000000
## G(r)  rmin=0.010000    rmax=60.000000    rgrid=0.030000
## SqOptimization  sqoptfunction=1
optqmin=15.0000    optqmax=40.0000    optqgrid=0.000000
optrmin=0.000000    optrmax=2.20000    optrgrid=0.0200000
maxiter=20    relstep=0.000000    weighttype=0    weightfunc=0
fitbkgmult_isa=0    fitsampmut_isa=1    fitpolariz_isa=1
fitoblique_isa=0    fitfluores_isa=1
fitrulandw_isa=0    fitenergya_isa=1    fitenergyb_isa=1
fitsimurulandw_isa=1    fitDetEdepfluores_isa=0    fitDetEdepquadra_isa=0
fitDetEdepspline_isa=0    fitDetTCoefElastic_isa=0    fitDetTCoefFluores_isa=0
fitDetTcoefquadra_isa=0    fitDetTcoefspline_isa=0

##### Save&Plot Settings
datatype=GrData    iqcorrtype=BkgSub    iqsimutype=SimuIq
sqcorrtype=Compton    sqtofqtype=FqData
gropttype=OptFq    miscdatatype=AtomASF
##### start data
#F tio2r_300k_1-6_srXp_qspace.gr
#D Tue May 19 20:13:15 2015
#C
#S 1    G(r)
#D
#L r(A)    G(r)    d_r    d_Gr
  3.000000e-002   -1.708577e-001   -2.261947e-003    7.534023e-001
  6.000000e-002   -3.474954e-001   -4.523893e-003    1.146748e+000
  9.000000e-002   -5.413945e-001   -6.785840e-003    1.013071e+000
  1.200000e-001   -7.685137e-001   -9.047787e-003    5.227350e-001
  1.500000e-001   -1.039247e+000   -1.130973e-002    5.732173e-001
  1.800000e-001   -1.344566e+000   -1.357168e-002    9.907350e-001
  2.100000e-001   -1.647653e+000   -1.583363e-002    1.029914e+000
  2.400000e-001   -1.888955e+000   -1.809557e-002    7.239948e-001
  2.700000e-001   -2.005841e+000   -2.035752e-002    6.167028e-001
  3.000000e-001   -1.959464e+000   -2.261947e-002    9.039862e-001
  3.300000e-001   -1.755943e+000   -2.488141e-002    9.938148e-001
  3.600000e-001   -1.450196e+000   -2.714336e-002    7.931696e-001
  3.900000e-001   -1.128481e+000   -2.940531e-002    6.718313e-001
  4.200000e-001   -8.762168e-001   -3.166725e-002    8.662149e-001
  4.500000e-001   -7.454579e-001   -3.392920e-002    9.627377e-001
  4.800000e-001   -7.370581e-001   -3.619115e-002    8.208988e-001
  5.100000e-001   -8.056276e-001   -3.845309e-002    7.088672e-001
  5.400000e-001   -8.842022e-001   -4.071504e-002    8.482207e-001
  5.700000e-001   -9.160064e-001   -4.297699e-002    9.402611e-001
  6.000000e-001   -8.777372e-001   -4.523893e-002    8.341068e-001
  6.300000e-001   -7.839101e-001   -4.750088e-002    7.336765e-001
  6.600000e-001   -6.721391e-001   -4.976283e-002    8.386860e-001
  6.900000e-001   -5.791279e-001   -5.202477e-002    9.239874e-001
  7.200000e-001   -5.213257e-001   -5.428672e-002    8.412944e-001
  7.500000e-001   -4.905457e-001   -5.654867e-002    7.511117e-001
  7.800000e-001   -4.656166e-001   -5.881061e-002    8.331599e-001
  8.100000e-001   -4.316671e-001   -6.107256e-002    9.118541e-001
  8.400000e-001   -3.943252e-001   -6.333451e-002    8.456208e-001
  8.700000e-001   -3.793887e-001   -6.559645e-002    7.639262e-001
  9.000000e-001   -4.174743e-001   -6.785840e-002    8.296223e-001
  9.300000e-001   -5.225853e-001   -7.012035e-002    9.023595e-001
  9.600000e-001   -6.778871e-001   -7.238229e-002    8.482949e-001
  9.900000e-001   -8.385310e-001   -7.464424e-002    7.737620e-001
  1.020000e+000   -9.518212e-001   -7.690619e-002    8.274823e-001
  1.050000e+000   -9.846965e-001   -7.916813e-002    8.950795e-001
  1.080000e+000   -9.433511e-001   -8.143008e-002    8.502439e-001
  1.110000e+000   -8.730983e-001   -8.369203e-002    7.813916e-001
  1.140000e+000   -8.368661e-001   -8.595397e-002    8.256884e-001
  1.170000e+000   -8.825558e-001   -8.821592e-002    8.889079e-001
  1.200000e+000   -1.016319e+000   -9.047787e-002    8.516216e-001
  1.230000e+000   -1.196561e+000   -9.273981e-002    7.877617e-001
  1.260000e+000   -1.352975e+000   -9.500176e-002    8.245170e-001
  1.290000e+000   -1.421583e+000   -9.726371e-002    8.837774e-001
  1.320000e+000   -1.377766e+000   -9.952565e-002    8.525866e-001
  1.350000e+000   -1.249717e+000   -1.017876e-001    7.930361e-001
  1.380000e+000   -1.104671e+000   -1.040495e-001    8.236585e-001
  1.410000e+000   -1.014635e+000   -1.063115e-001    8.793948e-001
  1.440000e+000   -1.019431e+000   -1.085734e-001    8.532452e-001
  1.470000e+000   -1.106649e+000   -1.108354e-001    7.974835e-001
  1.500000e+000   -1.219299e+000   -1.130973e-001    8.230950e-001
  1.530000e+000   -1.287087e+000   -1.153593e-001    8.757458e-001
  1.560000e+000   -1.264239e+000   -1.176212e-001    8.538365e-001
  1.590000e+000   -1.152745e+000   -1.198832e-001    8.013205e-001
  1.620000e+000   -9.973736e-001   -1.221451e-001    8.226021e-001
  1.650000e+000   -8.541028e-001   -1.244071e-001    8.724450e-001
  1.680000e+000   -7.487277e-001   -1.266690e-001    8.541585e-001
  1.710000e+000   -6.491619e-001   -1.289310e-001    8.045059e-001
  1.740000e+000   -4.692724e-001   -1.311929e-001    8.220752e-001
  1.770000e+000   -1.064108e-001   -1.334549e-001    8.694881e-001
  1.800000e+000    5.030918e-001   -1.357168e-001    8.545867e-001
  1.830000e+000    1.337073e+000   -1.379787e-001    8.077585e-001
  1.860000e+000    2.273875e+000   -1.402407e-001    8.220728e-001
  1.890000e+000    3.121940e+000   -1.425026e-001    8.669320e-001
  1.920000e+000    3.682645e+000   -1.447646e-001    8.546276e-001
  1.950000e+000    3.820477e+000   -1.470265e-001    8.101878e-001
  1.980000e+000    3.510672e+000   -1.492885e-001    8.218149e-001
  2.010000e+000    2.844421e+000   -1.515504e-001    8.646110e-001
  2.040000e+000    1.990751e+000   -1.538124e-001    8.547781e-001
  2.070000e+000    1.133074e+000   -1.560743e-001    8.125659e-001
  2.100000e+000    4.083107e-001   -1.583363e-001    8.217658e-001
  2.130000e+000   -1.268536e-001   -1.605982e-001    8.625758e-001
  2.160000e+000   -4.923321e-001   -1.628602e-001    8.548708e-001
  2.190000e+000   -7.511309e-001   -1.651221e-001    8.146270e-001
  2.220000e+000   -9.660279e-001   -1.673841e-001    8.216074e-001
  2.250000e+000   -1.168214e+000   -1.696460e-001    8.605769e-001
  2.280000e+000   -1.350710e+000   -1.719079e-001    8.548686e-001
  2.310000e+000   -1.485140e+000   -1.741699e-001    8.166124e-001
  2.340000e+000   -1.548605e+000   -1.764318e-001    8.217392e-001
  2.370000e+000   -1.543753e+000   -1.786938e-001    8.589710e-001
  2.400000e+000   -1.500855e+000   -1.809557e-001    8.549050e-001
  2.430000e+000   -1.461953e+000   -1.832177e-001    8.182875e-001
  2.460000e+000   -1.457431e+000   -1.854796e-001    8.216456e-001
  2.490000e+000   -1.489172e+000   -1.877416e-001    8.573269e-001
  2.520000e+000   -1.530079e+000   -1.900035e-001    8.549135e-001
  2.550000e+000   -1.539981e+000   -1.922655e-001    8.199636e-001
  2.580000e+000   -1.488496e+000   -1.945274e-001    8.217192e-001
  2.610000e+000   -1.371567e+000   -1.967894e-001    8.558209e-001
  2.640000e+000   -1.212132e+000   -1.990513e-001    8.547793e-001
  2.670000e+000   -1.044602e+000   -2.013133e-001    8.213183e-001
  2.700000e+000   -8.922040e-001   -2.035752e-001    8.216595e-001
  2.730000e+000   -7.506765e-001   -2.058371e-001    8.544301e-001
  2.760000e+000   -5.886447e-001   -2.080991e-001    8.548547e-001
  2.790000e+000   -3.660042e-001   -2.103610e-001    8.229440e-001
  2.820000e+000   -6.150940e-002   -2.126230e-001    8.219027e-001
  2.850000e+000    3.049746e-001   -2.148849e-001    8.531081e-001
  2.880000e+000    6.683115e-001   -2.171469e-001    8.546006e-001
  2.910000e+000    9.362127e-001   -2.194088e-001    8.240941e-001
  2.940000e+000    1.022779e+000   -2.216708e-001    8.219937e-001
  2.970000e+000    8.826704e-001   -2.239327e-001    8.519776e-001
  3.000000e+000    5.303032e-001   -2.261947e-001    8.545641e-001
  3.030000e+000    3.525098e-002   -2.284566e-001    8.253177e-001
  3.060000e+000   -5.039692e-001   -2.307186e-001    8.220772e-001
  3.090000e+000   -9.956311e-001   -2.329805e-001    8.507914e-001
  3.120000e+000   -1.383887e+000   -2.352425e-001    8.544138e-001
  3.150000e+000   -1.658599e+000   -2.375044e-001    8.264702e-001
  3.180000e+000   -1.842626e+000   -2.397663e-001    8.222466e-001
  3.210000e+000   -1.963798e+000   -2.420283e-001    8.497202e-001
  3.240000e+000   -2.025742e+000   -2.442902e-001    8.542463e-001
  3.270000e+000   -1.991945e+000   -2.465522e-001    8.275396e-001
  3.300000e+000   -1.791267e+000   -2.488141e-001    8.224438e-001
  3.330000e+000   -1.343573e+000   -2.510761e-001    8.487255e-001
  3.360000e+000   -5.954840e-001   -2.533380e-001    8.540296e-001
  3.390000e+000    4.478586e-001   -2.556000e-001    8.284622e-001
  3.420000e+000    1.707500e+000   -2.578619e-001    8.226133e-001
  3.450000e+000    3.038000e+000   -2.601239e-001    8.478673e-001
  3.480000e+000    4.255487e+000   -2.623858e-001    8.539553e-001
  3.510000e+000    5.177887e+000   -2.646478e-001    8.294172e-001
  3.540000e+000    5.665550e+000   -2.669097e-001    8.227234e-001
  3.570000e+000    5.651348e+000   -2.691717e-001    8.469086e-001
  3.600000e+000    5.153121e+000   -2.714336e-001    8.537881e-001
  3.630000e+000    4.266579e+000   -2.736955e-001    8.303555e-001
  3.660000e+000    3.141733e+000   -2.759575e-001    8.228924e-001
  3.690000e+000    1.949537e+000   -2.782194e-001    8.459466e-001
  3.720000e+000    8.471224e-001   -2.804814e-001    8.535140e-001
  3.750000e+000   -5.025090e-002   -2.827433e-001    8.312647e-001
  3.780000e+000   -6.845471e-001   -2.850053e-001    8.232843e-001
  3.810000e+000   -1.055124e+000   -2.872672e-001    8.452925e-001
  3.840000e+000   -1.205394e+000   -2.895292e-001    8.533346e-001
  3.870000e+000   -1.201344e+000   -2.917911e-001    8.319845e-001
  3.900000e+000   -1.109301e+000   -2.940531e-001    8.233972e-001
  3.930000e+000   -9.799303e-001   -2.963150e-001    8.444439e-001
  3.960000e+000   -8.425632e-001   -2.985770e-001    8.530608e-001
  3.990000e+000   -7.096534e-001   -3.008389e-001    8.327131e-001
  4.020000e+000   -5.871527e-001   -3.031009e-001    8.236477e-001
  4.050000e+000   -4.845485e-001   -3.053628e-001    8.437876e-001
  4.080000e+000   -4.191207e-001   -3.076247e-001    8.529164e-001
  4.110000e+000   -4.122298e-001   -3.098867e-001    8.334709e-001
  4.140000e+000   -4.795891e-001   -3.121486e-001    8.238548e-001
  4.170000e+000   -6.205298e-001   -3.144106e-001    8.430144e-001
  4.200000e+000   -8.118019e-001   -3.166725e-001    8.525957e-001
  4.230000e+000   -1.009304e+000   -3.189345e-001    8.341102e-001
  4.260000e+000   -1.157445e+000   -3.211964e-001    8.241412e-001
  4.290000e+000   -1.202504e+000   -3.234584e-001    8.424660e-001
  4.320000e+000   -1.104986e+000   -3.257203e-001    8.524618e-001
  4.350000e+000   -8.470867e-001   -3.279823e-001    8.347866e-001
  4.380000e+000   -4.342124e-001   -3.302442e-001    8.243308e-001
  4.410000e+000    1.077249e-001   -3.325062e-001    8.417555e-001
  4.440000e+000    7.362088e-001   -3.347681e-001    8.521748e-001
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