LaB6 Rietveld Fits with Topas

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.imp TOPAS input file for 11-BM reference LaB6 data


Saul Lapidus


r_exp 4.301 r_exp_dash 4.559 r_wp 7.038 r_wp_dash 7.459 r_p 5.818 r_p_dash 6.604 weighted_Durbin_Watson 0.587 gof 1.636 iters 2000 continue_after_convergence 'do_errors xdd "LaB6_660a_SRM_11bm_3706_2thcorrected.xye" r_exp 4.301 r_exp_dash 4.559 r_wp 7.038 r_wp_dash 7.459 r_p 5.818 r_p_dash 6.604 weighted_Durbin_Watson 0.587 gof 1.636 bkg @ 35.7029728` 79.417906` -63.0224972` 18.3447759` -4.82891559` -0.156282465` -0.576188286` -0.534739089` One_on_X(@ , 1495.31176`) Zero_Error(@, 0.00146`) LP_Factor( 90)

start_X 5 'finish_X 57 prm absorb 350.51768` AB(, absorb) Rp 50000 Rs 1000

lam ymin_on_ymax 0.0005 la 1 lo 0.413850 x_calculation_step 0.0001


Simple_Axial_Model( , 2)

'DLT3-25 Fit str phase_name "LaB6" space_group "Pm-3m"

' Strain_L(@, 0.00301`) CS_L(@, 930.05707`) Strain_G(@, 0.01811`) CS_G(@, 651.64835`)

scale @ 0.000585284223` cell_volume 71.83174`

prm cell_a 4.15692` Cubic(=cell_a;)

site La1 x 0 y 0 z 0 occ La 1 beq @ 0.3984` site B1 x @ 0.19776` y 0.5 z 0.5 occ B 1 beq @ 0.2829`

Out_CIF_STR("LaB6_TOPAS.cif")

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