'-------------------------------------------------------------- '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 7.03117258 r_exp 5.7333183 r_p 5.19634916 r_wp_dash 11.6184262 r_p_dash 12.0888869 r_exp_dash 9.4738303 weighted_Durbin_Watson 1.44672435 gof 1.22637053 '-------------------------------------------------------------- '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 '-------------------------------------------------------------- xdd LaB6_NIST660C_5-90_constantslit_25min.xy x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 bkg @ 266.831159`_0.403177585 -302.585513`_0.769368893 233.330763`_0.724806749 -189.279247`_0.68969482 129.722007`_0.640103553 -91.1053756`_0.610935663 62.7907124`_0.559389241 -32.7879696`_0.530615607 10.5263213`_0.467538024 -2.69472943`_0.436639771 1.9546768`_0.346107595 -0.776016441`_0.323406088 'Bruker D8 Advance Eco Diffractometer Fundamental parameters lam ymin_on_ymax 0.0001 la .05 lo 1.542 lh 25 lg 105 ' bremsstrahlung radiation lam ymin_on_ymax 0.00001 Lam_recs { 0.579 1.5405909 0.4374157 ' the K alpha 1 and K alpha 2 lines, characterised more accurately by the CuKa4 profile 0.080 1.5410639 0.6432140 0.236 1.5443990 0.5128764 0.105 1.5446855 0.6872322 0.003 1.39225 0.75 ' K beta slipping through filter } LP_Factor(!th2_monochromator, 0) ' Lorentz and polarisation factors (unpolarised) Radius(280,280) ' primary and secondary radius of the diffractometer circle Divergence(, 0.5) ' Horizontal divergence of the beam in degrees in the equitorial plane Slit_Width(, 0.24254`_0.00122) ' Aperture of the receiving slit in the equitorial plane in mm. (adds a hat function to the peakshape, refined) Full_Axial_Model(10, 20, 10, 2.85571`_0.02700, 2.5) ' Tube filament length in mm, Sample length in axial direction in [mm], Length of the detector (= receiving) slit in [mm], length of the primary soller slit in degrees (refined, should be close to actual), length of the secondary soller slit in degrees. lpsd_th2_angular_range_degrees 3.1 ' detector angular coverage lpsd_equitorial_divergence_degrees 0.5 'the equitorial divergence in degrees of the primary beam 'lpsd_equitorial_sample_length_mm 10 ' is the lengths of the sample in the equitorial plane. nb this is variable a constant slit width setup. ' Mechanical parameters Zero_Error(zero, 0.02278`_0.00008) ' a refined zero error for the sample Specimen_Displacement(!height,-0.15) ' the height adjustment for a glass coverslip placed ontop of a sample holder. '-------------------------------------------------------------- 'Information on structure 'Type in phase/space group/cell etc 'Comment in/out sections as needed '-------------------------------------------------------------- prm_with_error !NIST660C 4.156826_0.00008 str a =NIST660C;: 4.156826`_0.000080 b =NIST660C;: 4.156826`_0.000080 c =NIST660C;: 4.156826`_0.000080 al 90. be 90. ga 90. volume 71.827`_0.004 space_group Pm-3m site La1 x 0 y 0 z 0 occ La 1. beq @ 1.56371`_0.01463 site B1 x @ 0.19985`_0.00056 y 0.5 z 0.5 occ B 1. beq @ 1.67992`_0.09380 scale @ 0.00401193685`_8.746e-006 r_bragg 0.810157899 Phase_Density_g_on_cm3( 4.71094`_0.00027) CS_L(927.6) ' the reported average crystalite length in nm of NIST660C particles ' CS_G(@, 876.45221_1.80674) ' Strain_L(@, 0.00098_0.00003) ' Strain_G(@, 0.01084_0.00003) C_matrix_normalized { 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 bkg23759056 1: 100 -78 89 -73 77 -61 62 -46 44 -31 28 -16 -1 -0 -0 1 4 1 -1 bkg23752912 2: -78 100 -80 88 -72 75 -58 58 -42 40 -26 23 -0 0 0 3 4 0 -1 bkg23748048 3: 89 -80 100 -79 86 -68 70 -53 53 -36 33 -18 0 0 0 3 2 1 -2 bkg23748304 4: -73 88 -79 100 -77 84 -66 67 -50 50 -31 28 0 -0 -1 -2 -2 0 -1 bkg23753168 5: 77 -72 86 -77 100 -76 82 -63 64 -45 42 -23 -0 0 0 0 -0 1 -0 bkg23744720 6: -61 75 -68 84 -76 100 -74 81 -60 61 -40 38 0 0 0 0 -0 0 1 bkg23746512 7: 62 -58 70 -66 82 -74 100 -71 77 -54 52 -28 0 -0 -0 -1 -1 1 2 bkg23754192 8: -46 58 -53 67 -63 81 -71 100 -68 75 -47 46 -0 0 0 -1 -1 0 4 bkg23750864 9: 44 -42 53 -50 64 -60 77 -68 100 -61 66 -35 0 -0 -0 -0 -1 2 -2 bkg23747024 10: -31 40 -36 50 -45 61 -54 75 -61 100 -52 61 0 -0 -1 -3 -4 -2 -4 bkg23750352 11: 28 -26 33 -31 42 -40 52 -47 66 -52 100 -39 0 0 1 -0 -3 -0 -4 bkg23759824 12: -16 23 -18 28 -23 38 -28 46 -35 61 -39 100 1 -1 -1 -2 -4 3 0 m6165a6ef_8 13: -1 -0 0 0 -0 0 0 -0 0 0 0 1 100 -39 -51 0 -1 -0 0 zero 14: -0 0 0 -0 0 0 -0 0 -0 -0 0 -1 -39 100 75 2 1 -1 0 prim_soll25383360_ 15: -0 0 0 -1 0 0 -0 0 -0 -1 1 -1 -51 75 100 2 1 -0 0 scale19573952_ 16: 1 3 3 -2 0 0 -1 -1 -0 -3 -0 -2 0 2 2 100 78 -1 7 beq26234592_ 17: 4 4 2 -2 -0 -0 -1 -1 -1 -4 -3 -4 -1 1 1 78 100 -2 5 x26884504_ 18: 1 0 1 0 1 0 1 0 2 -2 -0 3 -0 -1 -0 -1 -2 100 7 beq26235792_ 19: -1 -1 -2 -1 -0 1 2 4 -2 -4 -4 0 0 0 0 7 5 7 100 }