History written: Fri Oct 22 13:29:22 2021 Produced by bessrc ####### Get_XPDF ####### ##### General_Setting title=X-ray PDF workingdirectory=C:\Users\nien403\OneDrive - PNNL\Desktop\05052022-Reprocessed-Loop1\ sourcedir=C:\Program Files\PDFgetX2\distribution\ logfile=.pdfgetx2.log quiet=0 debug=0 autosave_isa=1 savefilenamebase=EN_87k_d30_loop1_37-000000_tif_A0 iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr ##### DataFileFormat datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) num_skiplines=4 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=EN_87k_d30_loop1_37-000000_tif_A0.qchi num_sams=1 sambkgfile=EN_87k_d30_loop1_01-000000_tif_A0.qchi 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 3 0.550000 23.0000 0.000000 0.999200 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 ##### Experiment_Setup title=PDF analysis user=me facility=In house 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=0.143200 energy=86.5817 polartype=2 polardegree=0.990000 ## 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=7 #L symbol valence fractions z user_f1 user_f2 user_macoef O 0.00 57.000000 8 0.000000 0.000000 0.001000 H 0.00 111.000000 1 0.000000 0.000000 0.001000 N 0.00 1.000000 7 0.000000 0.000000 0.001000 Na 0.00 1.000000 11 0.000000 0.000000 0.001000 Li 0.00 0.000000 3 0.000000 0.000000 0.001000 K 0.00 0.000000 19 0.000000 0.000000 0.001000 Cs 0.00 0.000000 55 0.000000 0.000000 0.001000 geometry=3 mut=0.020000000 numberdensity=0.00600000 thickness=1.85000 packingFraction=0.500000 theory_mut=0.00102920 ##### 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=0 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=0.800000 samfluore_isa=0 samfluoretype=0 samfluorescale=0.23000000 multiscat_isa=0 xraypolar_isa=0 samabsorp_isa=0 highqscale_isa=1 highqratio=0.600000 scaleconst=0.00016446597 scaleconst_theory=0.00016446597 comptonscat_isa=1 rulandwin_isa=0 rulandintewidth=0.0100000 comptonmethod=0 breitdirac_isa=0 breitdiracexponent=2 detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) detefficiency_a=0.095959154 detefficiency_b=-0.028262632 lauediffuse_isa=1 weight_isa=1 weighttype=0 (0: ^2, 1: , 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=1 dampfqtype=1 dampfqwidth=23.0000 ##### SqGr_Optimization Setup ftmethod=0 ## S(q) qmin=0.550000 qmax=24.000000 qgrid=0.000000 ## G(r) rmin=0.010000 rmax=20.000000 rgrid=0.010000 ## SqOptimization sqoptfunction=0 optqmin=14.0000 optqmax=23.5000 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=0 fitpolariz_isa=1 fitoblique_isa=0 fitfluores_isa=0 fitrulandw_isa=1 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=SqtoFq iqcorrtype=BkgSub iqsimutype=SimuIq sqcorrtype=Compton sqtofqtype=SqData gropttype=OptFq miscdatatype=AtomCompton ##### start data #F EN_87k_d30_loop1_37-000000_tif_A0.gr #D Thu May 05 15:53:46 2022 #C #S 1 G(r) #D #L r(A) G(r) d_r d_Gr 1.000000e-002 -1.183293e-001 -7.539822e-004 4.508138e-004 2.000000e-002 -2.354770e-001 -1.507964e-003 8.894645e-004 3.000000e-002 -3.502839e-001 -2.261947e-003 1.304243e-003 4.000000e-002 -4.616354e-001 -3.015929e-003 1.684331e-003 5.000000e-002 -5.684835e-001 -3.769911e-003 2.020214e-003 6.000000e-002 -6.698671e-001 -4.523893e-003 2.304038e-003 7.000000e-002 -7.649320e-001 -5.277876e-003 2.529933e-003 8.000000e-002 -8.529490e-001 -6.031858e-003 2.694257e-003 9.000000e-002 -9.333299e-001 -6.785840e-003 2.795787e-003 1.000000e-001 -1.005642e+000 -7.539822e-003 2.835851e-003 1.100000e-001 -1.069618e+000 -8.293804e-003 2.818400e-003 1.200000e-001 -1.125169e+000 -9.047787e-003 2.750037e-003 1.300000e-001 -1.172382e+000 -9.801769e-003 2.640013e-003 1.400000e-001 -1.211528e+000 -1.055575e-002 2.500176e-003 1.500000e-001 -1.243058e+000 -1.130973e-002 2.344799e-003 1.600000e-001 -1.267594e+000 -1.206372e-002 2.190126e-003 1.700000e-001 -1.285918e+000 -1.281770e-002 2.053238e-003 1.800000e-001 -1.298959e+000 -1.357168e-002 1.949767e-003 1.900000e-001 -1.307772e+000 -1.432566e-002 1.890459e-003 2.000000e-001 -1.313514e+000 -1.507964e-002 1.877884e-003 2.100000e-001 -1.317413e+000 -1.583363e-002 1.905616e-003 2.200000e-001 -1.320744e+000 -1.658761e-002 1.960874e-003 2.300000e-001 -1.324787e+000 -1.734159e-002 2.028830e-003 2.400000e-001 -1.330799e+000 -1.809557e-002 2.096156e-003 2.500000e-001 -1.339971e+000 -1.884956e-002 2.152856e-003 2.600000e-001 -1.353397e+000 -1.960354e-002 2.192755e-003 2.700000e-001 -1.372030e+000 -2.035752e-002 2.213306e-003 2.800000e-001 -1.396659e+000 -2.111150e-002 2.215107e-003 2.900000e-001 -1.427868e+000 -2.186548e-002 2.201305e-003 3.000000e-001 -1.466016e+000 -2.261947e-002 2.176899e-003 3.100000e-001 -1.511216e+000 -2.337345e-002 2.147938e-003 3.200000e-001 -1.563315e+000 -2.412743e-002 2.120589e-003 3.300000e-001 -1.621890e+000 -2.488141e-002 2.100153e-003 3.400000e-001 -1.686246e+000 -2.563540e-002 2.090183e-003 3.500000e-001 -1.755424e+000 -2.638938e-002 2.091931e-003 3.600000e-001 -1.828214e+000 -2.714336e-002 2.104305e-003 3.700000e-001 -1.903179e+000 -2.789734e-002 2.124354e-003 3.800000e-001 -1.978686e+000 -2.865132e-002 2.148080e-003 3.900000e-001 -2.052942e+000 -2.940531e-002 2.171330e-003 4.000000e-001 -2.124038e+000 -3.015929e-002 2.190552e-003 4.100000e-001 -2.189996e+000 -3.091327e-002 2.203285e-003 4.200000e-001 -2.248819e+000 -3.166725e-002 2.208401e-003 4.300000e-001 -2.298548e+000 -3.242124e-002 2.206106e-003 4.400000e-001 -2.337315e+000 -3.317522e-002 2.197757e-003 4.500000e-001 -2.363394e+000 -3.392920e-002 2.185544e-003 4.600000e-001 -2.375251e+000 -3.468318e-002 2.172061e-003 4.700000e-001 -2.371595e+000 -3.543716e-002 2.159846e-003 4.800000e-001 -2.351413e+000 -3.619115e-002 2.150939e-003 4.900000e-001 -2.314002e+000 -3.694513e-002 2.146557e-003 5.000000e-001 -2.259001e+000 -3.769911e-002 2.146935e-003 5.100000e-001 -2.186397e+000 -3.845309e-002 2.151382e-003 5.200000e-001 -2.096539e+000 -3.920708e-002 2.158509e-003 5.300000e-001 -1.990128e+000 -3.996106e-002 2.166577e-003 5.400000e-001 -1.868207e+000 -4.071504e-002 2.173861e-003 5.500000e-001 -1.732133e+000 -4.146902e-002 2.178971e-003 5.600000e-001 -1.583550e+000 -4.222300e-002 2.181063e-003 5.700000e-001 -1.424341e+000 -4.297699e-002 2.179939e-003 5.800000e-001 -1.256588e+000 -4.373097e-002 2.176016e-003 5.900000e-001 -1.082515e+000 -4.448495e-002 2.170199e-003 6.000000e-001 -9.044337e-001 -4.523893e-002 2.163680e-003 6.100000e-001 -7.246851e-001 -4.599292e-002 2.157693e-003 6.200000e-001 -5.455830e-001 -4.674690e-002 2.153285e-003 6.300000e-001 -3.693576e-001 -4.750088e-002 2.151127e-003 6.400000e-001 -1.981040e-001 -4.825486e-002 2.151413e-003 6.500000e-001 -3.373507e-002 -4.900884e-002 2.153859e-003 6.600000e-001 1.220581e-001 -4.976283e-002 2.157800e-003 6.700000e-001 2.678384e-001 -5.051681e-002 2.162349e-003 6.800000e-001 4.024463e-001 -5.127079e-002 2.166587e-003 6.900000e-001 5.250138e-001 -5.202477e-002 2.169742e-003 7.000000e-001 6.349690e-001 -5.277876e-002 2.171315e-003 7.100000e-001 7.320317e-001 -5.353274e-002 2.171155e-003 7.200000e-001 8.161994e-001 -5.428672e-002 2.169455e-003 7.300000e-001 8.877258e-001 -5.504070e-002 2.166688e-003 7.400000e-001 9.470919e-001 -5.579468e-002 2.163498e-003 7.500000e-001 9.949715e-001 -5.654867e-002 2.160562e-003 7.600000e-001 1.032192e+000 -5.730265e-002 2.158457e-003 7.700000e-001 1.059694e+000 -5.805663e-002 2.157555e-003 7.800000e-001 1.078488e+000 -5.881061e-002 2.157961e-003 7.900000e-001 1.089610e+000 -5.956460e-002 2.159508e-003 8.000000e-001 1.094086e+000 -6.031858e-002 2.161814e-003 8.100000e-001 1.092896e+000 -6.107256e-002 2.164368e-003 8.200000e-001 1.086938e+000 -6.182654e-002 2.166642e-003 8.300000e-001 1.077008e+000 -6.258052e-002 2.168193e-003 8.400000e-001 1.063778e+000 -6.333451e-002 2.168747e-003 8.500000e-001 1.047788e+000 -6.408849e-002 2.168238e-003 8.600000e-001 1.029440e+000 -6.484247e-002 2.166812e-003 8.700000e-001 1.009003e+000 -6.559645e-002 2.164781e-003 8.800000e-001 9.866177e-001 -6.635044e-002 2.162561e-003 8.900000e-001 9.623202e-001 -6.710442e-002 2.160581e-003 9.000000e-001 9.360560e-001 -6.785840e-002 2.159202e-003 9.100000e-001 9.077065e-001 -6.861238e-002 2.158650e-003 9.200000e-001 8.771151e-001 -6.936636e-002 2.158978e-003 9.300000e-001 8.441144e-001 -7.012035e-002 2.160067e-003 9.400000e-001 8.085526e-001 -7.087433e-002 2.161660e-003 9.500000e-001 7.703184e-001 -7.162831e-002 2.163418e-003 9.600000e-001 7.293625e-001 -7.238229e-002 2.164995e-003 9.700000e-001 6.857147e-001 -7.313628e-002 2.166100e-003 9.800000e-001 6.394959e-001 -7.389026e-002 2.166553e-003 9.900000e-001 5.909244e-001 -7.464424e-002 2.166310e-003 1.000000e+000 5.403162e-001 -7.539822e-002 2.165467e-003 1.010000e+000 4.880787e-001 -7.615220e-002 2.164224e-003 1.020000e+000 4.346989e-001 -7.690619e-002 2.162851e-003 1.030000e+000 3.807265e-001 -7.766017e-002 2.161623e-003 1.040000e+000 3.267518e-001 -7.841415e-002 2.160768e-003 1.050000e+000 2.733809e-001 -7.916813e-002 2.160427e-003 1.060000e+000 2.212081e-001 -7.992212e-002 2.160631e-003 1.070000e+000 1.707878e-001 -8.067610e-002 2.161300e-003 1.080000e+000 1.226069e-001 -8.143008e-002 2.162269e-003 1.090000e+000 7.705899e-002 -8.218406e-002 2.163324e-003 1.100000e+000 3.442172e-002 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2.163477e-003 1.280000e+000 -6.354053e-001 -9.650973e-002 2.162681e-003 1.290000e+000 -7.016821e-001 -9.726371e-002 2.161787e-003 1.300000e+000 -7.717349e-001 -9.801769e-002 2.160943e-003 1.310000e+000 -8.447778e-001 -9.877167e-002 2.160289e-003 1.320000e+000 -9.198642e-001 -9.952565e-002 2.159925e-003 1.330000e+000 -9.959175e-001 -1.002796e-001 2.159897e-003 1.340000e+000 -1.071768e+000 -1.010336e-001 2.160193e-003 1.350000e+000 -1.146192e+000 -1.017876e-001 2.160744e-003 1.360000e+000 -1.217961e+000 -1.025416e-001 2.161443e-003 1.370000e+000 -1.285882e+000 -1.032956e-001 2.162167e-003 1.380000e+000 -1.348843e+000 -1.040495e-001 2.162803e-003 1.390000e+000 -1.405861e+000 -1.048035e-001 2.163266e-003 1.400000e+000 -1.456114e+000 -1.055575e-001 2.163515e-003 1.410000e+000 -1.498979e+000 -1.063115e-001 2.163559e-003 1.420000e+000 -1.534054e+000 -1.070655e-001 2.163449e-003 1.430000e+000 -1.561180e+000 -1.078195e-001 2.163265e-003 1.440000e+000 -1.580448e+000 -1.085734e-001 2.163098e-003 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