'-------------------------------------------------------------- 'Input File for simple tof Rietveld Refinement 'Use save/set current button then run with F6 in topas 'Replace $ and # symbols with text/numbers as needed '-------------------------------------------------------------- r_wp 19.995 r_exp 205.051 r_p 19.794 r_wp_dash 27.166 r_p_dash 40.995 r_exp_dash 278.599 weighted_Durbin_Watson 0.660 gof 0.098 '-------------------------------------------------------------- 'General information about refinement here 'Remove comments as required '-------------------------------------------------------------- iters 100000 chi2_convergence_criteria 0.001 randomize_on_errors continue_after_convergence 'do_errors '-------------------------------------------------------------- 'Information on datafile etc here '-------------------------------------------------------------- TOF_XYE( HRP37378_bs.xye, 3) x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 ' rebin_with_dx_of = 3 0.0001 X; TOF_LAM(0.001) scale_pks = D_spacing^4; bkg @ 0.24283906` 0.195998254` 0.0239994475` -0.00837030261` -0.00131089011` -0.00408572469` start_X 30000 finish_X 120000 '-------------------------------------------------------------- 'Change instrument/peak shape constants from a recent silicon calibration 'Only refine these parameters if you're sure what you're doing 'Peak shape macro courtesy of Bill David 'Get macros you need from http://www.dur.ac.uk/john.evans/topas_academic/topas_macros.htm 'or use the alternate peak shape description currently commented out '-------------------------------------------------------------- TOF_LAM(0.001) TOF_x_axis_calibration(!t0_bs, 0.80, !difc_bs, 48199.28, !difa_bs, -5.54) wifd_pkshape(!two_theta, 168.657, !aprm, 2.50000, !tauf_2, 9.80744, !tauf_1, 0.43977, !tauf_0, 0.000, !taus_0, 25.27420, !taus_1, 2.66797, !t_eff, 144.41296, !hhh, 3.58595, !hhh_0, 11.61348) 'Topas .str file generated by ISODISPLACE 'Topas .str file generated by ISODISPLACE str space_group P1c1 a @ 5.28238` b @ 5.16234` c @ 7.67212` al 90.00000 be @ 91.73594` ga 90.00000 'mode definitions prm a1 0.01559` min -2.00 max 2.00 'Pm-3m[0,0,0]GM4-(a,a,b)[W:a]T1u(a) prm a2 0.19035` min -2.00 max 2.00 'Pm-3m[0,0,0]GM4-(a,a,b)[W:a]T1u(b) prm a3 -0.08975` min -2.00 max 2.00 'Pm-3m[1/2,1/2,1/2]R4-(0,a,-a)[W:a]T1u(a) prm a4 -0.25489` min -2.00 max 2.00 'Pm-3m[0,1/2,0]X5-(0,0,a,0,0,0)[W:a]T1u(a) prm a5 0.51624` min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M3-(a,0,0)[W:a]T1u(a) prm a6 0.03253` min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M5-(0,0,a,0,0,0)[W:a]T1u(a) prm a7 -0.06574` min -2.83 max 2.83 'Pm-3m[0,0,0]GM4-(a,a,b)[O:d]A2u(a) prm a8 0.11180` min -2.00 max 2.00 'Pm-3m[0,0,0]GM4-(a,a,b)[O:d]A2u(b) prm a9 -0.11230` min -2.83 max 2.83 'Pm-3m[0,0,0]GM4-(a,a,b)[O:d]Eu(a) prm a10 0.19276` min -2.83 max 2.83 'Pm-3m[0,0,0]GM4-(a,a,b)[O:d]Eu(b) prm a11 0.02477` min -2.83 max 2.83 'Pm-3m[0,0,0]GM5-(0,a,-a)[O:d]Eu(a) prm a12 0.00017` min -2.83 max 2.83 'Pm-3m[1/2,1/2,1/2]R3+(0,a)[O:d]A2u(a) prm a13 0.79862` min -2.83 max 2.83 'Pm-3m[1/2,1/2,1/2]R4+(a,b,b)[O:d]Eu(a) prm a14 -1.10806` min -2.83 max 2.83 'Pm-3m[1/2,1/2,1/2]R4+(a,b,b)[O:d]Eu(b) prm a15 -0.01686` min -2.83 max 2.83 'Pm-3m[1/2,1/2,1/2]R5+(0,a,-a)[O:d]Eu(a) prm a16 0.03065` min -2.00 max 2.00 'Pm-3m[0,1/2,0]X5+(0,0,a,0,0,0)[O:d]Eu(a) prm a17 -0.02535` min -2.83 max 2.83 'Pm-3m[0,1/2,0]X4-(0,a,0)[O:d]Eu(a) prm a18 -0.01136` min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5-(0,0,a,0,0,0)[O:d]A2u(a) prm a19 0.07118` min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5-(0,0,a,0,0,0)[O:d]Eu(a) prm a20 -0.00895` min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M1+(a,0,0)[O:d]A2u(a) prm a21 0.12428` min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M4+(a,0,0)[O:d]Eu(a) prm a22 0.04111` min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M5+(a,a,0,0,a,-a)[O:d]Eu(a) prm a23 0.13831` min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M3-(a,0,0)[O:d]A2u(a) prm a24 -0.02817` min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M5-(0,0,a,0,0,0)[O:d]Eu(a) prm !b1 0.00000 min -2.00 max 2.00 'Pm-3m[0,0,0]GM1+(a)[W:a]order(a) prm !b2 0.00000 min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M1+(a,0,0)[W:a]order(a) prm !b3 0.00000 min -3.46 max 3.46 'Pm-3m[0,0,0]GM1+(a)[O:d]order(a) prm !b4 0.00000 min -2.45 max 2.45 'Pm-3m[0,0,0]GM3+(a,0)[O:d]order(a) prm !b5 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,1/2]R4-(0,a,-a)[O:d]order(a) prm !b6 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X2+(0,a,0)[O:d]order(a) prm !b7 0.00000 min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M1+(a,0,0)[O:d]order(a) prm !b8 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M5-(0,0,a,0,0,0)[O:d]order(a) 'mode-amplitude to delta-coord/occ transformation prm W_1_dx = + 0.09403*a1 + 0.09403*a6;: 0.00452` prm W_1_dy = - 0.09403*a3 + 0.09403*a4;: -0.01553` prm W_1_dz = + 0.06649*a2 + 0.06649*a5;: 0.04698` prm W_2_dx = + 0.09403*a1 - 0.09403*a6;: -0.00159` prm W_2_dy = + 0.09403*a3 + 0.09403*a4;: -0.03241` prm W_2_dz = + 0.06649*a2 - 0.06649*a5;: -0.02167` prm O_1_dx = + 0.04702*a7 + 0.03324*a9 - 0.03324*a11 + 0.04702*a12 + 0.04702*a13 - 0.04702*a18 + 0.04702*a19 + 0.04702*a20 + 0.04702*a21;: 0.03922` prm O_1_dy = - 0.04702*a7 + 0.03324*a9 - 0.03324*a11 - 0.04702*a12 + 0.04702*a13 + 0.04702*a18 + 0.04702*a19 - 0.04702*a20 + 0.04702*a21;: 0.04515` prm O_1_dz = + 0.04702*a10 - 0.03324*a14 - 0.03324*a15 - 0.04702*a17 + 0.04702*a22;: 0.04958` prm O_2_dx = + 0.04702*a7 + 0.03324*a9 - 0.03324*a11 - 0.04702*a12 - 0.04702*a13 + 0.04702*a18 - 0.04702*a19 + 0.04702*a20 + 0.04702*a21;: -0.04366` prm O_2_dy = - 0.04702*a7 + 0.03324*a9 - 0.03324*a11 + 0.04702*a12 - 0.04702*a13 - 0.04702*a18 - 0.04702*a19 - 0.04702*a20 + 0.04702*a21;: -0.03556` prm O_2_dz = + 0.04702*a10 + 0.03324*a14 + 0.03324*a15 + 0.04702*a17 + 0.04702*a22;: -0.02759` prm O_3_dx = + 0.04702*a7 + 0.03324*a9 - 0.03324*a11 - 0.04702*a12 - 0.04702*a13 - 0.04702*a18 + 0.04702*a19 - 0.04702*a20 - 0.04702*a21;: -0.04675` prm O_3_dy = - 0.04702*a7 + 0.03324*a9 - 0.03324*a11 + 0.04702*a12 - 0.04702*a13 + 0.04702*a18 + 0.04702*a19 + 0.04702*a20 - 0.04702*a21;: -0.04246` prm O_3_dz = + 0.04702*a10 + 0.03324*a14 + 0.03324*a15 - 0.04702*a17 - 0.04702*a22;: -0.02907` prm O_4_dx = + 0.04702*a7 + 0.03324*a9 - 0.03324*a11 + 0.04702*a12 + 0.04702*a13 + 0.04702*a18 - 0.04702*a19 - 0.04702*a20 - 0.04702*a21;: 0.02061` prm O_4_dy = - 0.04702*a7 + 0.03324*a9 - 0.03324*a11 - 0.04702*a12 + 0.04702*a13 - 0.04702*a18 - 0.04702*a19 + 0.04702*a20 - 0.04702*a21;: 0.02700` prm O_4_dz = + 0.04702*a10 - 0.03324*a14 - 0.03324*a15 + 0.04702*a17 - 0.04702*a22;: 0.04333` prm O_5_dx = + 0.06649*a9 + 0.06649*a11 - 0.09403*a24;: -0.00317` prm O_5_dy = - 0.06649*a14 + 0.06649*a15 - 0.09403*a16;: 0.06967` prm O_5_dz = + 0.06649*a8 + 0.06649*a23;: 0.01663` prm O_6_dx = + 0.06649*a9 + 0.06649*a11 + 0.09403*a24;: -0.00847` prm O_6_dy = + 0.06649*a14 - 0.06649*a15 - 0.09403*a16;: -0.07544` prm O_6_dz = + 0.06649*a8 - 0.06649*a23;: -0.00176` prm W_1_do = + 0.50000*b1 + 0.50000*b2;: 0.00000 prm W_2_do = + 0.50000*b1 - 0.50000*b2;: 0.00000 prm O_1_do = + 0.28868*b3 + 0.20412*b4 + 0.35355*b5 - 0.35355*b6 + 0.35355*b8;: 0.00000 prm O_2_do = + 0.28868*b3 + 0.20412*b4 - 0.35355*b5 + 0.35355*b6 + 0.35355*b8;: 0.00000 prm O_3_do = + 0.28868*b3 + 0.20412*b4 - 0.35355*b5 - 0.35355*b6 - 0.35355*b8;: 0.00000 prm O_4_do = + 0.28868*b3 + 0.20412*b4 + 0.35355*b5 + 0.35355*b6 - 0.35355*b8;: 0.00000 prm O_5_do = + 0.28868*b3 - 0.40825*b4 + 0.50000*b7;: 0.00000 prm O_6_do = + 0.28868*b3 - 0.40825*b4 - 0.50000*b7;: 0.00000 'distorted coordinates prm W_1_x = 0 + W_1_dx;: 0.00452` prm W_1_y = 0 + W_1_dy;: -0.01553` prm W_1_z = 0 + W_1_dz;: 0.04698` prm W_2_x = 1/2 + W_2_dx;: 0.49841` prm W_2_y = 1/2 + W_2_dy;: 0.46759` prm W_2_z = 0 + W_2_dz;: -0.02167` prm O_1_x = 1/4 + O_1_dx;: 0.28922` prm O_1_y = 3/4 + O_1_dy;: 0.79515` prm O_1_z = 0 + O_1_dz;: 0.04958` prm O_2_x = 1/4 + O_2_dx;: 0.20634` prm O_2_y = 3/4 + O_2_dy;: 0.71444` prm O_2_z = 1/2 + O_2_dz;: 0.47241` prm O_3_x = 3/4 + O_3_dx;: 0.70325` prm O_3_y = 1/4 + O_3_dy;: 0.20754` prm O_3_z = 0 + O_3_dz;: -0.02907` prm O_4_x = 3/4 + O_4_dx;: 0.77061` prm O_4_y = 1/4 + O_4_dy;: 0.27700` prm O_4_z = 1/2 + O_4_dz;: 0.54333` prm O_5_x = 0 + O_5_dx;: -0.00317` prm O_5_y = 0 + O_5_dy;: 0.06967` prm O_5_z = 1/4 + O_5_dz;: 0.26663` prm O_6_x = 1/2 + O_6_dx;: 0.49153` prm O_6_y = 1/2 + O_6_dy;: 0.42456` prm O_6_z = 1/4 + O_6_dz;: 0.24824` prm W_1_occ = 1 + W_1_do;: 1.00000 prm W_2_occ = 1 + W_2_do;: 1.00000 prm O_1_occ = 1 + O_1_do;: 1.00000 prm O_2_occ = 1 + O_2_do;: 1.00000 prm O_3_occ = 1 + O_3_do;: 1.00000 prm O_4_occ = 1 + O_4_do;: 1.00000 prm O_5_occ = 1 + O_5_do;: 1.00000 prm O_6_occ = 1 + O_6_do;: 1.00000 'mode-dependent atoms site W_1 x = W_1_x; y = W_1_y; z = W_1_z; occ W = W_1_occ; beq @ 0.5124` site W_2 x = W_2_x; y = W_2_y; z = W_2_z; occ W = W_2_occ; beq @ 2.5918` site O_1 x = O_1_x; y = O_1_y; z = O_1_z; occ O = O_1_occ; beq @ 1.1030` site O_2 x = O_2_x; y = O_2_y; z = O_2_z; occ O = O_2_occ; beq @ 0.8680` site O_3 x = O_3_x; y = O_3_y; z = O_3_z; occ O = O_3_occ; beq @ 0.2370` site O_4 x = O_4_x; y = O_4_y; z = O_4_z; occ O = O_4_occ; beq @ 2.4390` site O_5 x = O_5_x; y = O_5_y; z = O_5_z; occ O = O_5_occ; beq @ 0.5483` site O_6 x = O_6_x; y = O_6_y; z = O_6_z; occ O = O_6_occ; beq @ 2.9461` scale @ 0.41860907` r_bragg 3.34897596 tof_sample_peakshape(lor, 0.700124662`,dsp, 81.82639`,!dspsq, 0.00000_LIMIT_MIN_0) Phase_Density_g_on_cm3( 7.36414`)