'-------------------------------------------------------------- 
'Input File for Isodisplace Distortion Mode Rietveld Refinement 
'Use isodisplace to produce _distortion.str files 
'These are automatically read into topas via jedit menus 
'Modes 1-3 will produce matrices to convert high to low symmetry structures 
'Mode 4 will produce mode amplitudes from two cif files 
'Refine on distortion mode amplitudes instead of fractional coordinates 
'Values of an are summed rms displacements of atom in superstructure 
'http://stokes.byu.edu/isodisplace.html 
'http://iucrcomputing.ccp14.ac.uk/iucr-top/comm/ccom/newsletters/2007nov/ 
'Branton J. Campbell, Harold T. Stokes, David E. Tanner, Dorian M. Hatch, J. Appl. Cryst., 2006, 39, 607-614 
'Use save/set current button then run with F6 in topas 
'-------------------------------------------------------------- 
 
r_wp  13.1835192 r_exp  4.79197718 r_p  11.2602309 r_wp_dash  19.8729545 r_p_dash  20.4031893 r_exp_dash  7.22346918 weighted_Durbin_Watson  0.301122442 gof  2.75116485
iters 100000 
chi2_convergence_criteria 0.001 
'randomize_on_errors 
continue_after_convergence 
'do_errors 
 
xdd d8_03901_850c.xy 
	finish_X 90 
	x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 
	bkg @  208.72298` -55.5546588`  13.8482846` -1.35914258`  9.19699099`  0.919341556` 
	'd8 Lynx Eye Cu Ka1/a2 2 line emission 
	LP_Factor(!th2_monochromator, 0) 
	CuKa2_analyt(0.0001) 
	Specimen_Displacement(height,-0.0662432568`) 
	Simple_Axial_Model(axial, 8.25115551`) 
  
'Topas .str file generated by ISODISPLACE 
	str 
		space_group P4/ncc:2  
		a lpa  5.280700`
		b lpa  5.280700`
		c lpc  7.846946`
		al  90.00000 
		be  90.00000 
		ga  90.00000 
  
	'{{{mode definitions 
		prm   a1       0.520565266` min  -2.00 max  2.00 'Pm-3m[1/2,1/2,0]M3-(a;0;0)[W:a:dsp] T1u(a) 
		prm   a2       0.0172427731` min  -2.00 max  2.00 'Pm-3m[1/2,1/2,0]M3-(a;0;0)[O:d:dsp] A2u(a) 
		prm   a3      -0.753120652` min  -2.83 max  2.83 'Pm-3m[1/2,1/2,1/2]R4+(a,0,0)[O:d:dsp] Eu(a) 
 
	'}}} 
 
	'{{{mode-amplitude to delta transformation 
		prm  W_1_dz   = +  0.06649*a1;:  0.0346123845`
		prm  O_1_dx   = +  0.04702*a3;: -0.035411733`
		prm  O_2_dz   = +  0.06649*a2;:  0.00114647199`
 
	'}}} 
 
	'{{{distorted parameters 
		prm !W_1_x    = 1/4;:  0.25 
		prm !W_1_y    = 1/4;:  0.25 
		prm  W_1_z    = 3/4 + W_1_dz;:  0.784612385`
		prm  O_1_x    = 1/2 + O_1_dx;:  0.464588267`
		prm  O_1_y    = 1/2 - O_1_dx;:  0.535411733`
		prm !O_1_z    = 1/4;:  0.25 
		prm !O_2_x    = 1/4;:  0.25 
		prm !O_2_y    = 1/4;:  0.25 
		prm  O_2_z    = 0 + O_2_dz;:  0.00114647199`
 
		prm !W_1_occ  = 1;:  1 
		prm !O_1_occ  = 1;:  1 
		prm !O_2_occ  = 1;:  1 
	'}}} 
 
	'{{{mode-dependent sites 
		site W_1    num_posns  4  x = W_1_x;:0.25000 y = W_1_y;:0.25000 z = W_1_z;:0.78461` occ W      = W_1_occ;:1.00000 beq bval -1.01354`
		site O_1    num_posns  8  x = O_1_x;:0.46459` y = O_1_y;:0.53541` z = O_1_z;:0.25000 occ O      = O_1_occ;:1.00000 beq bval -1.01354`
		site O_2    num_posns  4  x = O_2_x;:0.25000 y = O_2_y;:0.25000 z = O_2_z;:0.00115` occ O      = O_2_occ;:1.00000 beq bval -1.01354`
 
	'}}} 
		scale @  0.00024313262`
		r_bragg  10.8678732 
		TCHZ_Peak_Type(pku, 0.0271975487`,pkv, -0.0355209661`,pkw,  0.00977588276`,!pkz, 0.0000,pky, 0.160477861`,!pkx, 0.0000) 
		Phase_Density_g_on_cm3( 7.03737525`) 
		view_structure