'-------------------------------------------------------------- 'Input File for simple Rietveld Refinement 'Use save/set current button then run with F6 in topas 'Replace $ and # symbols with text/numbers as needed '-------------------------------------------------------------- r_wp 10.272 r_exp 9.587 r_p 7.914 r_wp_dash 13.705 r_p_dash 12.879 r_exp_dash 12.792 weighted_Durbin_Watson 0.855 gof 1.071 '-------------------------------------------------------------- 'General information about refinement here 'Remove comments as required '-------------------------------------------------------------- iters 100000 chi2_convergence_criteria 0.001 'do_errors '-------------------------------------------------------------- 'Information on datafile etc here 'Check that default weighting is appropriate for your data '-------------------------------------------------------------- 'Replace rge MAC data file in the next line xdd 3581-mac-001.xye x_calculation_step = Yobs_dx_at(Xo); convolution_step 1 bkg @ 53.369905` -28.7042019` 21.6239438` -15.2103269` 11.9792434` -10.7720336` 8.6197849` -5.50625268` 2.17265938` -1.13639017` -0.245028787` lam ymin_on_ymax 0.0001 la 1.0 lo 0.826517 lh 0.001 LP_Factor( 90) 'change the LP correction or lh value if required Zero_Error(zero, 0.00401`) Absorption(abs, 213.88323`) start_X 10 finish_X 148 '-------------------------------------------------------------- 'Information on structure 'Type in phase/space group/cell etc 'Comment in/out sections as needed '-------------------------------------------------------------- ' I11 instrumental pararameters Rp 48000 Rs 430 Slit_Width(0.015) Simple_Axial_Model(axial, 6.02680`) start_X 10 finish_X 148 ' Mechanical parameters ' CS_L(@, 2433.49811_10.90951) ' CS_G(@, 876.45221_1.80674) LVol_FWHM_CS_G_L( 1, 621.83771`, 0.89, 661.72479`,@, 883.24716`,@, 2698.59419`) ' Strain_L(@, 0.00098_0.00003) ' Strain_G(@, 0.01084_0.00003) e0_from_Strain( 0.00293`,@, 0.01099`,@, 0.00137`) str scale @ 0.000784003041` r_bragg 2.72784572 space_group Pm-3m phase_name LaB6(660a) Cubic(@ 4.15692`) site La1 x 0 y 0 z 0 occ La 1 beq @ 0.1994` site B2 x @ 0.19892` y 0.5 z 0.5 occ B 1 beq @ 0.0484` view_structure