'-------------------------------------------------------------- '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 10.181 r_exp 9.587 r_p 7.748 r_wp_dash 13.582 r_p_dash 12.603 r_exp_dash 12.790 weighted_Durbin_Watson 0.867 gof 1.062 '-------------------------------------------------------------- '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 @ 53.2148072` -28.5360763` 21.5123415` -15.1584401` 11.9726895` -10.7633211` 8.63692556` -5.51279454` 2.18761224` -1.14249224` -0.234792307` 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, 0.00409`) Absorption(abs, 449.50430`) start_X 10 finish_X 148 '-------------------------------------------------------------- 'Information on structure 'Type in phase/space group/cell etc 'Comment in/out sections as needed '-------------------------------------------------------------- str scale @ 0.000784193197` r_bragg 2.6944052 TCHZ_Peak_Type(pku, 0.00019`,pkv, -0.00007`,pkw, 0.00003`,pkz, 0.00001`,pky, 0.00139`,pkx, 0.00179`) Simple_Axial_Model(axial, 2.40921`) Phase_Density_g_on_cm3( 4.71078`) 'append_bond_lengths 'consider_lattice_parameters 'Out_FCF(S:\Science\Beamlines\Approved\I11\TOPAS_training\Chiu\LaB6\3581-mac-001_Riet_riet_01.inp.cif) space_group Pm-3m phase_name LaB6(660a) Cubic(@ 4.15692`) site La1 x 0 y 0 z 0 occ La 1 beq @ 0.1990` site B2 x @ 0.19892` y 0.5 z 0.5 occ B 1 beq @ 0.0457` view_structure