'Input file for Simple Rietveld or Pawley refinement r_wp 13.8886411 r_exp 9.94831672 r_p 9.40026865 weighted_Durbin_Watson 1.13316733 gof 1.39607951 iters 1000 chi2_convergence_criteria 0.001 do_errors xdd peak_positions.RAW finish_X 72 x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 bkg @ 29.3066214`_0.383747328 -20.0076669`_0.766877015 6.26083222`_0.640644438 -1.18971567`_0.584136929 -0.262520402`_0.390445009 -0.203993597`_0.351693774 Simple_Axial_Model(axial, 10.6025342`_0.103230553) 'Bragg Brentano Cu Ka1/a2 graphite diffracted beam mono scint analytical peak shape LP_Factor(!th2_monochromator, 26.6) CuKa2_analyt(0.0001) Zero_Error(zero, 0.0563952332`_0.00107412789) hkl_Is phase_name Pawley_fit TCHZ_Peak_Type(pku,-0.0304570119`_0.00896452575,pkv, 0.0393532864`_0.00778649244,pkw, -0.012630441`_0.00153477448,!pkz, 0.0000,pkx, 0.190126043`_0.0022978995,!pky, 0.0000) a lpa 4.594060`_0.000097 b lpa 4.594060` c lpc 2.958450`_0.000063 al 90 be 90 ga 90 space_group P42nm load hkl_m_d_th2 I { 1 1 0 4 3.248491 27.43386 @ 49.8798421`_0.2629 1 0 1 8 2.487321 36.08112 @ 36.2155028`_0.3034 2 0 0 4 2.297030 39.18712 @ 6.24929939`_0.1476 1 1 1 8 2.187307 41.23993 @ 23.7075414`_0.2884 2 1 0 8 2.054526 44.03971 @ 10.5277068`_0.2136 2 1 1 16 1.687513 54.31909 @ 124.813567`_0.8765 2 2 0 4 1.624245 56.62111 @ 42.142235`_0.5494 0 0 2 2 1.479225 62.76447 @ 22.9263242`_0.4733 3 1 0 8 1.452769 64.04173 @ 26.2924348`_0.5145 2 2 1 8 1.423779 65.50678 @ 2.41631015`_0.2214 3 0 1 8 1.359965 69.00066 @ 74.9792728`_0.9317 1 1 2 8 1.346225 69.80645 @ 35.0754081`_0.6849 3 1 1 16 1.304027 72.41449 @ 0.000548754386`_24.6_LIMIT_MIN_1e-15 3 2 0 8 1.274163 74.39336 @ 0.00011391385`_747.6_LIMIT_MIN_1e-15 2 0 2 8 1.243661 76.54180 @ 0.00115658852`_1823_LIMIT_MIN_1e-15 2 1 2 16 1.200451 79.83360 @ 598.139473`_3873_LIMIT_MIN_1e-15 3 2 1 16 1.170243 82.33136 @ 22.1613871`_1.396_LIMIT_MIN_1e-15 4 0 0 4 1.148515 84.24088 @ 16.1668027`_1.396_LIMIT_MIN_1e-15 4 1 0 8 1.114223 87.47141 @ 6.10508984`_1.396_LIMIT_MIN_1e-15 2 2 2 8 1.093653 89.55180 @ 40.4241406`_1.396_LIMIT_MIN_1e-15 } C_matrix_normalized { 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 bkg_rec16A58939B30_ 1: 100 72 91 71 78 57 3 3 -1 0 -0 -9 3 3 -0 -2 -3 -4 -5 1 4 -2 -8 -24 -20 -13 19 -72 45 5 0 0 0 0 bkg_rec16A58939BD8_ 2: 72 100 75 91 66 74 1 2 -4 3 -3 -3 2 2 2 1 -1 -2 -4 2 5 0 -6 -22 -20 -13 20 -74 44 5 0 0 0 0 bkg_rec16A58939C80_ 3: 91 75 100 72 84 61 -1 0 -7 6 -5 3 1 1 3 2 -0 -1 -2 5 7 2 -5 -21 -19 -12 20 -73 44 5 0 0 0 0 bkg_rec16A58939D28_ 4: 71 91 72 100 62 79 -0 1 -5 4 -3 2 1 1 1 0 -1 -2 -3 4 8 5 -2 -16 -17 -11 20 -68 38 4 0 0 0 0 bkg_rec16A58939DD0_ 5: 78 66 84 62 100 49 -0 1 -6 6 -4 3 1 1 3 -2 -5 -5 -6 5 8 6 -0 -13 -15 -10 18 -61 34 4 0 0 0 0 bkg_rec16A58939E78_ 6: 57 74 61 79 49 100 -2 -1 -7 7 -6 7 -0 -0 3 4 1 -1 -4 0 4 8 3 -6 -11 -7 16 -50 22 3 0 0 0 0 axial 7: 3 1 -1 -0 -0 -2 100 68 23 -29 38 -28 39 40 -3 -3 -1 -2 -2 -2 -2 -2 -2 -2 -2 -1 -1 1 -0 1 0 0 0 0 zero 8: 3 2 0 1 1 -1 68 100 14 -18 25 -22 87 70 -3 -2 -1 -2 -2 -2 -2 -2 -2 -2 -2 0 -2 -2 3 1 0 0 0 0 pku 9: -1 -4 -7 -5 -6 -7 23 14 100 -99 93 -60 7 7 -8 -4 -1 -3 -1 -3 -4 -4 -4 -1 -3 -0 0 4 -3 -0 0 0 0 0 pkv 10: 0 3 6 4 6 7 -29 -18 -99 100 -97 56 -9 -10 8 4 1 2 1 3 4 4 4 2 3 0 0 -3 3 0 0 0 0 0 pkw 11: -0 -3 -5 -3 -4 -6 38 25 93 -97 100 -45 13 15 -7 -4 -1 -2 -1 -2 -3 -3 -3 -1 -3 -0 0 3 -2 -0 0 0 0 0 pkx 12: -9 -3 3 2 3 7 -28 -22 -60 56 -45 100 -16 -14 11 8 4 6 5 7 7 8 9 6 8 3 4 -3 1 -2 0 0 0 0 lpa 13: 3 2 1 1 1 -0 39 87 7 -9 13 -16 100 52 -2 -1 -1 -1 -1 -2 -1 -2 -1 -1 -1 0 -2 -3 5 1 0 0 0 0 lpc 14: 3 2 1 1 1 -0 40 70 7 -10 15 -14 52 100 -2 -2 -1 -1 -1 -2 -1 -0 -1 -1 -2 2 -2 -1 2 1 0 0 0 0 iprm16A589ACAD0_ 15: -0 2 3 1 3 3 -3 -3 -8 8 -7 11 -2 -2 100 1 1 1 1 1 1 1 1 1 1 0 1 -1 1 -0 0 0 0 0 iprm16A589ACB60_ 16: -2 1 2 0 -2 4 -3 -2 -4 4 -4 8 -1 -2 1 100 1 1 1 0 0 1 1 1 1 0 0 -0 -0 -0 0 0 0 0 iprm16A589ACBF0_ 17: -3 -1 -0 -1 -5 1 -1 -1 -1 1 -1 4 -1 -1 1 1 100 1 1 0 0 0 0 1 1 0 -0 1 -1 -0 0 0 0 0 iprm16A589ACC80_ 18: -4 -2 -1 -2 -5 -1 -2 -2 -3 2 -2 6 -1 -1 1 1 1 100 1 1 0 0 0 1 1 1 -0 2 -1 -0 0 0 0 0 iprm16A589ACD10_ 19: -5 -4 -2 -3 -6 -4 -2 -2 -1 1 -1 5 -1 -1 1 1 1 1 100 1 0 -0 0 0 1 1 -1 2 -1 -0 0 0 0 0 iprm16A589ACDA0_ 20: 1 2 5 4 5 0 -2 -2 -3 3 -2 7 -2 -2 1 0 0 1 1 100 1 1 1 0 -0 -0 1 -3 2 0 0 0 0 0 iprm16A589ACE30_ 21: 4 5 7 8 8 4 -2 -2 -4 4 -3 7 -1 -1 1 0 0 0 0 1 100 2 1 0 -0 -0 2 -5 2 0 0 0 0 0 iprm16A589ACEC0_ 22: -2 0 2 5 6 8 -2 -2 -4 4 -3 8 -2 -0 1 1 0 0 -0 1 2 100 1 4 1 1 1 1 -3 -0 0 0 0 0 iprm16A589ACF50_ 23: -8 -6 -5 -2 -0 3 -2 -2 -4 4 -3 9 -1 -1 1 1 0 0 0 1 1 1 100 4 3 2 -1 6 -6 -1 0 0 0 0 iprm16A589ACFE0_ 24: -24 -22 -21 -16 -13 -6 -2 -2 -1 2 -1 6 -1 -1 1 1 1 1 0 0 0 4 4 100 6 4 -6 21 -15 -0 0 0 0 0 iprm16A589AD070_ 25: -20 -20 -19 -17 -15 -11 -2 -2 -3 3 -3 8 -1 -2 1 1 1 1 1 -0 -0 1 3 6 100 -1 1 14 -10 -3 0 0 0 0 iprm16A589AD580_ 26: -13 -13 -12 -11 -10 -7 -1 0 -0 0 -0 3 0 2 0 0 0 1 1 -0 -0 1 2 4 -1 100 12 9 -12 -6 0 0 0 0 iprm16A589AD610_ 27: 19 20 20 20 18 16 -1 -2 0 0 0 4 -2 -2 1 0 -0 -0 -1 1 2 1 -1 -6 1 12 100 -27 -8 -80 0 0 0 0 iprm16A589AD6A0_ 28: -72 -74 -73 -68 -61 -50 1 -2 4 -3 3 -3 -3 -1 -1 -0 1 2 2 -3 -5 1 6 21 14 9 -27 100 -87 5 0 0 0 0 iprm16A589AD730_ 29: 45 44 44 38 34 22 -0 3 -3 3 -2 1 5 2 1 -0 -1 -1 -1 2 2 -3 -6 -15 -10 -12 -8 -87 100 9 0 0 0 0 iprm16A589AD7C0_ 30: 5 5 5 4 4 3 1 1 -0 0 -0 -2 1 1 -0 -0 -0 -0 -0 0 0 -0 -1 -0 -3 -6 -80 5 9 100 0 0 0 0 iprm16A589AD850_ 31: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 iprm16A589AD8E0_ 32: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 iprm16A589AD970_ 33: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 iprm16A589ADA00_ 34: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 }