'-------------------------------------------------------------- '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 8.37729845 r_exp 6.06790494 r_p 6.20158949 r_wp_dash 17.280063 r_p_dash 21.1963539 r_exp_dash 12.5164193 weighted_Durbin_Watson 1.24853038 gof 1.38059158 '-------------------------------------------------------------- '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-1p5h_10-150_004soller_0p5degfixeddiv_1degpAS_1degsAS_onSiwafer-spinner_Empyrean_05-10-21.xy x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 bkg @ 258.104531`_0.344780944 -215.159978`_0.650844557 160.082291`_0.604515471 -93.0091986`_0.580744299 59.9323287`_0.546418556 -30.2031538`_0.532656895 13.5979814`_0.49777243 -6.47847694`_0.48430263 3.532026`_0.434601161 0.611927832`_0.417929642 -0.477137258`_0.333647805 -0.414379777`_0.313837661 'Panalytical Empyrean Diffractometer - ICL LP_Factor(!th2_monochromator, 27.26) lam ymin_on_ymax 0.0001 la 1 lo @ 1.5406336`_1.6194326e-006 lg @ 0.65446`_0.00383 'lh @ 0.00131_0.00424_LIMIT_MIN_1e-006 ' wavelength la: fraction, lo: wavelength centre, lh: Lorentz broadening, lg: Gauss Broadening. Refined values since monochromator alignment will affect. Radius(240,240) ' primary and secondary radius of the diffractometer circle Divergence( , 0.5) ' Horizontal divergence of the beam in degrees in the equitorial plane Slit_Width(@, 0.12249`_0.00172) ' Aperture of the receiving slit in the equitorial plane in mm. (adds a hat function to the peakshape, refined) Full_Axial_Model(10, 10, 10, @ 7.47337`_0.19535, 2.3) ' 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 3.743 ' 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,-0.13948_0.00029) ' a refined zero error for the sample Specimen_Displacement(hei, 0.36450`_0.00022) 'a height adjustment for the sample. Either refine zero or height. not both. '-------------------------------------------------------------- '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 @ 1.24695`_0.00845 site B1 x @ 0.19992`_0.00068 y 0.5 z 0.5 occ B 1. beq @ 1.13653`_0.06378 scale @ 0.00328986069`_7.94e-006 r_bragg 2.7266668 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(@, 0.04715_0.00031) C_matrix_normalized { 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 bkg32326672 1: 100 -59 85 -51 68 -39 52 -29 39 -19 26 -9 2 1 0 -4 -1 0 4 0 1 bkg32324624 2: -59 100 -60 83 -49 66 -37 51 -28 38 -18 24 1 -1 -0 -3 1 3 5 0 1 bkg32326928 3: 85 -60 100 -59 81 -47 63 -35 46 -23 30 -11 1 0 -0 -1 -0 1 2 -0 2 bkg32328208 4: -51 83 -59 100 -58 80 -46 62 -34 45 -21 28 1 1 0 -1 -1 -1 1 1 2 bkg32325392 5: 68 -49 81 -58 100 -56 78 -43 57 -29 36 -13 0 -1 -1 -1 2 2 2 -0 3 bkg32324880 6: -39 66 -47 80 -56 100 -56 77 -42 55 -26 33 1 1 0 -1 -2 -0 1 1 2 bkg32325136 7: 52 -37 63 -46 78 -56 100 -54 73 -38 46 -18 -0 -1 -0 -0 1 1 1 -0 3 bkg27170096 8: -29 51 -35 62 -43 77 -54 100 -53 72 -35 43 1 0 -0 -1 -0 0 1 2 0 bkg27169072 9: 39 -28 46 -34 57 -42 73 -53 100 -49 63 -24 -0 -0 -0 0 0 0 0 -0 -0 bkg27170864 10: -19 38 -23 45 -29 55 -38 72 -49 100 -44 60 0 -0 -0 -1 0 1 2 2 -2 bkg27170608 11: 26 -18 30 -21 36 -26 46 -35 63 -44 100 -32 0 0 0 -0 -0 0 0 -2 -2 bkg27168816 12: -9 24 -11 28 -13 33 -18 43 -24 60 -32 100 0 -0 -0 -2 1 1 3 0 -1 m6165a6ef_1e 13: 2 1 1 1 0 1 -0 1 -0 0 0 0 100 44 19 -56 -48 1 5 0 -0 hei 14: 1 -1 0 1 -1 1 -1 0 -0 -0 0 -0 44 100 70 -11 -68 -4 -2 2 -1 lo27897952_ 15: 0 -0 -0 0 -1 0 -0 -0 -0 -0 0 -0 19 70 100 -8 -28 -3 -2 1 -1 lg32524544_ 16: -4 -3 -1 -1 -1 -1 -0 -1 0 -1 -0 -2 -56 -11 -8 100 9 -3 -13 -0 1 prim_soll27799456_ 17: -1 1 -0 -1 2 -2 1 -0 0 0 -0 1 -48 -68 -28 9 100 5 2 -2 1 scale19573952_ 18: 0 3 1 -1 2 -0 1 0 0 1 0 1 1 -4 -3 -3 5 100 70 1 3 beq26239152_ 19: 4 5 2 1 2 1 1 1 0 2 0 3 5 -2 -2 -13 2 70 100 3 -10 x26884504_ 20: 0 0 -0 1 -0 1 -0 2 -0 2 -2 0 0 2 1 -0 -2 1 3 100 1 beq26238912_ 21: 1 1 2 2 3 2 3 0 -0 -2 -2 -1 -0 -1 -1 1 1 3 -10 1 100 }