'Input file for Simple Rietveld or Pawley refinement r_wp 7.37050535 r_exp 3.07330111 r_p 5.17484868 weighted_Durbin_Watson 0.654280097 gof 2.3982373 iters 1000 chi2_convergence_criteria 0.001 xdd 6G17PB01.raw x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 bkg @ 588.561483`_1.34920353 425.855385`_2.11169352 -39.5935136`_1.6437723 65.0746397`_1.52181539 -21.4528375`_1.36917826 -10.163788`_1.19166582 Simple_Axial_Model(axial, 4.10256925`_0.124947203) 'Bragg Brentano Cu Ka1/2 PSD analystical peak shape LP_Factor(!th2_monochromator, 0) CuKa2_analyt(0.0001) Variable_Divergence_Intensity Specimen_Displacement(height, 0.0437545239`_0.000530563355) 'Structural information from z:\data\topas_workshop\zrw2o8_tutorial\zrw2o8_rt.cif str a lpa 9.157626` b lpa 9.157626`_0.000023 c lpa 9.157626` al 90. be 90. ga 90. volume 767.978` space_group "P213" /* coordinates in simple format site Zr1 x xzr1 0.00185 y xzr1 0.00185 z xzr1 0.00185 occ Zr+4 1. beq @ 0.5 site W1 x xw1 0.34134 y xw1 0.34134 z xw1 0.34134 occ W+6 1. beq @ 0.5 site W2 x xw2 0.60119 y xw2 0.60119 z xw2 0.60119 occ W+6 1. beq @ 0.5 site O1 x xo1 0.20174 y yo1 0.44616 z zo1 0.45549 occ O-2 1. beq @ 0.5 site O2 x xo2 0.79260 y yo2 0.57026 z zo2 0.55406 occ O-2 1. beq @ 0.5 site O3 x xo3 0.49502 y xo3 0.49502 z xo3 0.49502 occ O-2 1. beq @ 0.5 site O4 x xo4 0.22770 y xo4 0.22770 z xo4 0.22770 occ O-2 1. beq @ 0.5 */ /* coordinates in Get() format site Zr1 x xzr1 0.00184 y =Get(x);:0.00184 z =Get(x);:0.00184 occ Zr+4 1.0 beq @ 0.5 site W1 x xw1 0.34134 y =Get(x);:0.34134 z =Get(x);:0.34134 occ W+6 1.0 beq @ 0.5 site W2 x xw2 0.60118 y =Get(x);:0.60118 z =Get(x);:0.60118 occ W+6 1.0 beq @ 0.5 site O1 x xo1 0.20173 y yo1 0.44627 z zo1 0.45557 occ O-2 1.0 beq @ 0.5 site O2 x xo2 0.79258 y yo2 0.57034 z zo2 0.55406 occ O-2 1.0 beq @ 0.5 site O3 x xo3 0.49483 y =Get(x);:0.49483 z =Get(x);:0.49483 occ O-2 1.0 beq @ 0.5 site O4 x xo4 0.22801 y =Get(x);:0.22801 z =Get(x);:0.22801 occ O-2 1.0 beq @ 0.5 */ 'macros (name, value, reference) to refine xyz coords with +/- max_shift A min/max prm !max_shift 0.6 'Angstroms along each axis macro Nvrx(name, value, ref) {x name value min = ref-max_shift/Get(a); max = ref+max_shift/Get(a);} macro Nvry(name, value, ref) {y name value min = ref-max_shift/Get(b); max = ref+max_shift/Get(b);} macro Nvrz(name, value, ref) {z name value min = ref-max_shift/Get(c); max = ref+max_shift/Get(c);} site Zr1 num_posns 4 Nvrx(xZr1, 0.00178`_0.00020, 0.00184) y =Get(x);:0.00178` z =Get(x);:0.00178` occ Zr+4 1.0 beq beqZr1 0.57645`_0.02260 site W1 num_posns 4 Nvrx(xW1, 0.34135`_0.00010, 0.34134) y =Get(x);:0.34135` z =Get(x);:0.34135` occ W+6 1.0 beq beqW1 0.84193`_0.03055 site W2 num_posns 4 Nvrx(xW2, 0.60117`_0.00009, 0.60118) y =Get(x);:0.60117` z =Get(x);:0.60117` occ W+6 1.0 beq beqW2 0.95339`_0.03214 site O1 num_posns 12 Nvrx(xO1, 0.20443`_0.00084, 0.20173) Nvry(yO1, 0.44494`_0.00104, 0.44627) Nvrz(zO1, 0.45356`_0.00116, 0.45557) occ O-2 1.0 beq beqO1 0.81654`_0.22349 site O2 num_posns 12 Nvrx(xO2, 0.79247`_0.00076, 0.79258) Nvry(yO2, 0.57002`_0.00127, 0.57034) Nvrz(zO2, 0.55374`_0.00106, 0.55406) occ O-2 1.0 beq beqO2 1.31279`_0.25190 site O3 num_posns 4 Nvrx(xO3, 0.49409`_0.00165, 0.49483) y =Get(x);:0.49409` z =Get(x);:0.49409` occ O-2 1.0 beq beqO3 2.74708`_0.31253 site O4 num_posns 4 Nvrx(xO4, 0.22736`_0.00148, 0.22801) y =Get(x);:0.22736` z =Get(x);:0.22736` occ O-2 1.0 beq beqO4 3.41927`_0.65001 scale @ 0.00025361065`_7.407e-07 r_bragg 2.75175967 Phase_Density_g_on_cm3( 5.07603046`) phase_name zrw2o8_rt local CIF_PHASE_ID 1` 'Refine sample size/strain contributions here IF TCHZ fixed to Instrumental Resolution Function 'LVol_FWHM_CS_G_L(1, 100, 0.89, 100, csgc1, 100, cslc1, 100) 'e0_from_Strain( 0.001, sgc1, 0.001, slc1, 0.001) Distance_Restrain(Zr1 O1 5 0 0 -1, 2.075, 2.00108436`, 0.05, 1.0) Distance_Restrain(Zr1 O2 9 -1 0 1, 2.075, 2.04921242`, 0.05, 1.0) Distance_Restrain(W1 O1 0 0 0 0, 1.790, 1.87823382`, 0.05, 1.0) Distance_Restrain(W2 O2 6 0 0 0, 1.790, 1.82727397`, 0.05, 1.0) append_bond_lengths { Zr1:0 O1:5 0 0 -1 2.00108 O1:9 -1 0 0 2.00108 90.033 O1:10 0 -1 0 2.00108 90.033 90.033 O2:5 0 1 -1 2.04921 86.717 92.024 176.154 O2:10 1 -1 0 2.04921 91.339 176.154 86.717 92.024 O2:9 -1 0 1 2.04921 91.339 91.339 92.024 176.154 86.717 W1:0 O4:0 0 0 0 1.80815 O1:0 0 0 0 1.87823 102.826 O1:6 0 0 0 1.87823 115.219 102.826 O1:8 0 0 0 1.87823 115.219 115.219 102.826 O3:0 0 0 0 2.42261 77.174 77.174 77.174 180.000 W2:0 O3:0 0 0 0 1.69847 O2:6 0 0 0 1.82727 109.033 O2:0 0 0 0 1.82727 109.906 109.033 O2:8 0 0 0 1.82727 109.906 109.906 109.033 O1:0 W1:0 0 0 0 1.87823 Zr1:2 0 0 0 2.00108 150.830 O3:0 0 0 0 2.71598 148.279 60.427 O2:7 -1 1 1 2.78100 110.606 47.362 136.511 O1:3 0 1 0 2.83077 62.566 107.854 44.984 158.814 O1:7 -1 0 1 2.83077 60.000 92.327 145.878 44.984 118.516 O4:0 0 0 0 2.88185 87.768 147.736 125.324 98.145 113.298 37.718 O2:3 0 1 -1 2.91431 72.654 57.881 89.583 61.910 155.611 44.645 107.512 O1:6 0 0 0 3.17202 127.630 56.609 104.855 126.565 162.817 54.271 149.818 32.391 O1:8 0 0 0 3.17202 60.000 103.570 56.609 144.264 155.651 105.497 54.271 142.728 32.391 O2:0 W2:0 0 0 0 1.82727 Zr1:2 1 0 0 2.04921 171.153 O1:3 1 1 0 2.78100 45.920 136.315 O3:0 0 0 0 2.87193 153.934 138.921 33.992 O1:7 0 0 1 2.91431 105.879 59.553 43.331 128.239 O2:3 1 1 -1 2.93168 56.810 99.200 90.203 44.331 131.773 O2:7 0 1 1 2.93168 60.000 87.647 143.799 61.280 44.331 143.828 O4:2 1 0 0 2.95556 60.267 60.267 117.075 83.912 121.545 89.374 94.132 O2:6 0 0 0 2.99191 70.524 108.853 128.152 163.109 58.608 131.298 153.110 35.047 O2:8 0 0 0 2.99191 60.000 128.235 149.266 150.406 107.375 58.608 102.843 142.385 35.047 O3:0 W2:0 0 0 0 1.69847 W1:0 0 0 0 2.42261 180.000 O1:6 0 0 0 2.71598 42.399 137.601 O1:8 0 0 0 2.71598 71.458 42.399 137.601 O1:0 0 0 0 2.71598 71.458 71.458 42.399 137.601 O2:0 0 0 0 2.87193 174.462 112.119 113.454 143.025 36.975 O2:6 0 0 0 2.87193 62.784 112.119 113.454 174.462 143.025 36.975 O2:8 0 0 0 2.87193 62.784 62.784 113.454 174.462 112.119 143.025 36.975 O4:0 W1:0 0 0 0 1.80815 O1:6 0 0 0 2.88185 39.456 O1:8 0 0 0 2.88185 66.781 39.456 O1:0 0 0 0 2.88185 66.781 66.781 39.456 O2:10 1 -1 0 2.95556 163.460 109.235 127.648 145.062 O2:5 0 1 -1 2.95556 59.466 109.235 127.648 163.460 145.062 O2:9 -1 0 1 2.95556 59.466 59.466 127.648 163.460 109.235 145.062 } for strs { TCHZ_Peak_Type(pku, 0.000329448353`_0.00014408093,pkv, -0.00111171315`_0.000242620149,pkw, 0.0018075522`_0.000100448153,!pkz, 0.0000,pkx, 0.0471947666`_0.00137697794, pky, 0.0194031436`_0.000622868606) } 'Out_pdCIF(pdCIFplotter.cif, "proc")