'-------------------------------------------------------------- '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 7.34656387 r_exp 197.83878 r_p 6.14519904 r_wp_dash 10.5035523 r_p_dash 17.454438 r_exp_dash 282.85468 weighted_Durbin_Watson 0.322216237 gof 0.037134094 '-------------------------------------------------------------- '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( HRP37287_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 @ 0.278742895` 0.201570052` 0.0313409215` -0.0068963969` -0.00224616597` 5.32901992e-05` 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 in December 2025 str space_group P121/n1 a @ 7.311316` b @ 7.549332` c @ 7.702556` al 90. be @ 90.85952` ga 90. '{{{mode definitions macro VC_ { val_on_continue = Rand(-0.1,0.1); } prm !a1 0.00000000 min -2.83 max 2.83 VC_ 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[W:a:dsp] T1u(a) prm a2 0.635829294` min -2.83 max 2.83 VC_ 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[W:a:dsp] T1u(b) prm !a3 0.00000000 min -2.83 max 2.83 VC_ 'Pm-3m[1/2,1/2,0]M3-(a;b;0)[W:a:dsp] T1u(a) prm a4 -0.685097243` min -2.83 max 2.83 VC_ 'Pm-3m[1/2,1/2,0]M3-(a;b;0)[W:a:dsp] T1u(b) prm !a5 0.00000000 min -2.83 max 2.83 VC_ 'Pm-3m[1/2,1/2,0]M5-(0,a;b,0;0,0)[W:a:dsp] T1u(a) prm !a6 0.00000000 min -2.83 max 2.83 VC_ 'Pm-3m[1/2,1/2,0]M5-(0,a;b,0;0,0)[W:a:dsp] T1u(b) prm a7 0.765980339` min -4.00 max 4.00 VC_ 'Pm-3m[1/2,1/2,1/2]R4+(a,0,b)[O:d:dsp] Eu(a) prm a8 1.08235302` min -4.00 max 4.00 VC_ 'Pm-3m[1/2,1/2,1/2]R4+(a,0,b)[O:d:dsp] Eu(b) prm !a9 -0.00000000 min -4.00 max 4.00 VC_ 'Pm-3m[1/2,1/2,1/2]R5+(a,0,b)[O:d:dsp] Eu(a) prm !a10 -0.00000000 min -4.00 max 4.00 VC_ 'Pm-3m[1/2,1/2,1/2]R5+(a,0,b)[O:d:dsp] Eu(b) prm !a11 0.00000000 min -2.83 max 2.83 VC_ 'Pm-3m[0,1/2,0]X5+(0,0;a,b;0,0)[O:d:dsp] Eu(a) prm a12 -0.176040346` min -2.83 max 2.83 VC_ 'Pm-3m[0,1/2,0]X5+(0,0;a,b;0,0)[O:d:dsp] Eu(b) prm !a13 0.00000000 min -2.83 max 2.83 VC_ 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[O:d:dsp] A2u(a) prm a14 0.219944544` min -2.83 max 2.83 VC_ 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[O:d:dsp] A2u(b) prm !a15 -0.00000000 min -2.83 max 2.83 VC_ 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[O:d:dsp] Eu(a) prm a16 -0.350365839` min -2.83 max 2.83 VC_ 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[O:d:dsp] Eu(b) prm !a17 0.00000000 min -4.00 max 4.00 VC_ 'Pm-3m[1/2,1/2,0]M1+(0;0;a)[O:d:dsp] A2u(a) prm !a18 0.00000000 min -4.00 max 4.00 VC_ 'Pm-3m[1/2,1/2,0]M2+(0;0;a)[O:d:dsp] A2u(a) prm a19 -0.986485379` min -4.00 max 4.00 VC_ 'Pm-3m[1/2,1/2,0]M3+(0;0;a)[O:d:dsp] Eu(a) prm !a20 0.00000000 min -4.00 max 4.00 VC_ 'Pm-3m[1/2,1/2,0]M4+(0;0;a)[O:d:dsp] Eu(a) prm !a21 0.00000000 min -2.83 max 2.83 VC_ 'Pm-3m[1/2,1/2,0]M3-(a;b;0)[O:d:dsp] A2u(a) prm a22 -0.11075835` min -2.83 max 2.83 VC_ 'Pm-3m[1/2,1/2,0]M3-(a;b;0)[O:d:dsp] A2u(b) prm !a23 0.00000000 min -2.83 max 2.83 VC_ 'Pm-3m[1/2,1/2,0]M5-(0,a;b,0;0,0)[O:d:dsp] Eu(a) prm !a24 0.00000000 min -2.83 max 2.83 VC_ 'Pm-3m[1/2,1/2,0]M5-(0,a;b,0;0,0)[O:d:dsp] Eu(b) '}}} '{{{mode-amplitude to delta transformation prm W_1_dx = - 0.04702*a3 - 0.04702*a6;: -0 prm W_1_dy = - 0.04702*a1 - 0.04702*a2;: -0.0298966934` prm W_1_dz = + 0.04702*a4 + 0.04702*a5;: -0.0322132723` prm W_2_dx = + 0.04702*a3 - 0.04702*a6;: 0 prm W_2_dy = + 0.04702*a1 - 0.04702*a2;: -0.0298966934` prm W_2_dz = + 0.04702*a4 - 0.04702*a5;: -0.0322132723` prm O_1_dx = + 0.03324*a8 - 0.03324*a10 + 0.04702*a11;: 0.0359774144` prm O_1_dy = - 0.04702*a13 - 0.04702*a14;: -0.0103417925` prm O_1_dz = + 0.03324*a7 + 0.03324*a9 + 0.04702*a12;: 0.0171837694` prm O_2_dx = - 0.03324*a8 + 0.03324*a10 + 0.04702*a11;: -0.0359774144` prm O_2_dy = + 0.04702*a13 - 0.04702*a14;: -0.0103417925` prm O_2_dz = - 0.03324*a7 - 0.03324*a9 + 0.04702*a12;: -0.0337386036` prm O_3_dx = - 0.03324*a17 + 0.03324*a18 - 0.04702*a21;: 0 prm O_3_dy = - 0.03324*a8 - 0.03324*a10 + 0.04702*a15;: -0.0359774144` prm O_3_dz = - 0.03324*a19 + 0.03324*a20 + 0.04702*a23;: 0.032790774` prm O_4_dx = - 0.03324*a17 + 0.03324*a18 + 0.04702*a21;: 0 prm O_4_dy = + 0.03324*a8 + 0.03324*a10 + 0.04702*a15;: 0.0359774144` prm O_4_dz = - 0.03324*a19 + 0.03324*a20 - 0.04702*a23;: 0.032790774` prm O_5_dx = - 0.03324*a19 - 0.03324*a20 - 0.04702*a24;: 0.032790774` prm O_5_dy = + 0.03324*a7 - 0.03324*a9 + 0.04702*a16;: 0.00898698473` prm O_5_dz = + 0.03324*a17 + 0.03324*a18 + 0.04702*a22;: -0.0052078576` prm O_6_dx = + 0.03324*a19 + 0.03324*a20 - 0.04702*a24;: -0.032790774` prm O_6_dy = - 0.03324*a7 + 0.03324*a9 + 0.04702*a16;: -0.0419353882` prm O_6_dz = - 0.03324*a17 - 0.03324*a18 + 0.04702*a22;: -0.0052078576` '}}} '{{{distorted parameters prm W_1_x = 1/4 + W_1_dx;: 0.25 prm W_1_y = 0 + W_1_dy;: -0.0298966934` prm W_1_z = 3/4 + W_1_dz;: 0.717786728` prm W_2_x = 1/4 + W_2_dx;: 0.25 prm W_2_y = 0 + W_2_dy;: -0.0298966934` prm W_2_z = 1/4 + W_2_dz;: 0.217786728` prm O_1_x = 1/4 + O_1_dx;: 0.285977414` prm O_1_y = 3/4 + O_1_dy;: 0.739658208` prm O_1_z = 3/4 + O_1_dz;: 0.767183769` prm O_2_x = 1/4 + O_2_dx;: 0.214022586` prm O_2_y = 3/4 + O_2_dy;: 0.739658208` prm O_2_z = 1/4 + O_2_dz;: 0.216261396` prm O_3_x = 0 + O_3_dx;: 0 prm O_3_y = 0 + O_3_dy;: -0.0359774144` prm O_3_z = 3/4 + O_3_dz;: 0.782790774` prm O_4_x = 0 + O_4_dx;: 0 prm O_4_y = 1/2 + O_4_dy;: 0.535977414` prm O_4_z = 3/4 + O_4_dz;: 0.782790774` prm O_5_x = 1/4 + O_5_dx;: 0.282790774` prm O_5_y = 0 + O_5_dy;: 0.00898698473` prm O_5_z = 0 + O_5_dz;: -0.0052078576` prm O_6_x = 1/4 + O_6_dx;: 0.217209226` prm O_6_y = 0 + O_6_dy;: -0.0419353882` prm O_6_z = 1/2 + O_6_dz;: 0.494792142` prm !W_1_occ = 1;: 1 prm !W_2_occ = 1;: 1 prm !O_1_occ = 1;: 1 prm !O_2_occ = 1;: 1 prm !O_3_occ = 1;: 1 prm !O_4_occ = 1;: 1 prm !O_5_occ = 1;: 1 prm !O_6_occ = 1;: 1 '}}} '{{{mode-dependent sites site W_1 num_posns 4 x = W_1_x;:0.25000 y = W_1_y;: -0.02990` z = W_1_z;:0.71779` occ W = W_1_occ;:1.00000 beq @ 1.03100` site W_2 num_posns 4 x = W_2_x;: 0.25000 y = W_2_y;: -0.02990` z = W_2_z;:0.21779` occ W = W_2_occ;:1.00000 beq @ 1.47370` site O_1 num_posns 4 x = O_1_x;:0.28598` y = O_1_y;:0.73966` z = O_1_z;:0.76718` occ O = O_1_occ;:1.00000 beq @ 2.16532` site O_2 num_posns 4 x = O_2_x;:0.21402` y = O_2_y;:0.73966` z = O_2_z;:0.21626` occ O = O_2_occ;:1.00000 beq @ 1.82910` site O_3 num_posns 4 x = O_3_x;: 0.00000 y = O_3_y;: -0.03598` z = O_3_z;:0.78279` occ O = O_3_occ;:1.00000 beq @ 1.35079` site O_4 num_posns 4 x = O_4_x;: 0.00000 y = O_4_y;:0.53598` z = O_4_z;:0.78279` occ O = O_4_occ;:1.00000 beq @ 1.64080` site O_5 num_posns 4 x = O_5_x;: 0.28279` y = O_5_y;: 0.00899` z = O_5_z;: -0.00521` occ O = O_5_occ;:1.00000 beq @ 1.53545` site O_6 num_posns 4 x = O_6_x;: 0.21721` y = O_6_y;: -0.04194` z = O_6_z;:0.49479` occ O = O_6_occ;:1.00000 beq @ 1.57184` '}}} scale @ 0.101039381` r_bragg 3.00510573 tof_sample_peakshape(lor, 0.468354721`,dsp, 61.3476035`,dspsq,-4.9931515`) Phase_Density_g_on_cm3( 7.24493181`) /* '-------------------------------------------------------------- 'Information on structure 'Type in phase/space group/cell etc 'Comment in/out sections as needed '-------------------------------------------------------------- str a @ 7.31135` b @ 7.54933` c @ 7.70257` al 90. be @ 90.85901` ga 90. volume 425.101175` space_group "P121/n1" site W1 x @ 0.25495` y @ 0.02764` z @ 0.28411` occ W+6 1. beq @ue1 1.3076` site W2 x @ 0.24859` y @ 0.03323` z @ 0.78106` occ W+6 1. beq @ue2 1.2402` site O1 x @ 0.00171` y @ 0.03470` z @ 0.21565` occ O-2 1. beq @ue3 1.5321` site O2 x @ 0.99925` y @ 0.46369` z @ 0.21823` occ O-2 1. beq @ue4 1.7303` site O3 x @ 0.28236` y @ 0.26008` z @ 0.28358` occ O-2 1. beq @ue5 2.0026` site O4 x @ 0.21027` y @ 0.25989` z @ 0.73435` occ O-2 1. beq @ue6 2.1506` site O5 x @ 0.28252` y @ 0.04250` z @ 0.00553` occ O-2 1. beq @ue7 1.8120` site O6 x @ 0.28160` y @ 0.48970` z @ 0.99474` occ O-2 1. beq @ue8 1.5635` scale @ 0.102855502` r_bragg 2.60368122 tof_sample_peakshape(lor, 0.470116999`,dsp, 52.18490`,!dspsq, 0.00000_LIMIT_MIN_0) Phase_Density_g_on_cm3( 7.24523`) */