'-----------------------------------------------------------------
'pdf fit to data to xpdf SnO2/MoO3 crystalline April 21st 2017
'data processed with SoperLorch r-space broadening of 0.08
'-----------------------------------------------------------------

'{{{ r-factors and control information
r_exp 		64.1310821
r_exp_dash 	64.1310821
r_wp 			13.0056411
r_wp_dash 	13.0056411
r_p 			-692.276777
r_p_dash 	13.10289
gof 			0.20279778
weighted_Durbin_Watson  0.0468037395
iters 10000
continue_after_convergence
randomize_on_errors
'do_errors
'}}}

xdd SnO2_2MoO3_dofr.xye 'from 2/6/2017
	weighting = 1;
	pdf_data
 	rebin_with_dx_of 0.02
 	rebin_start_x_at 0.0
 	start_X 0.0
 	finish_X 50
	dQ_damping(dQ, 0.07295`)			
	convolute_SoperLorch(!d_zero, 0.08)
 	
'composition calculations
'Matt weighed out 0.070 g SnO2 and 0.131 g MoO3
	prm !mass_perc_expected_sno2 = 100*0.070/(0.070+0.131);:34.82587
	prm !mass_perc_expected_moo3 = 100*0.131/(0.070+0.131);:65.17413

	prm frac  0.40002` min 0 max 1
	prm massTotal = massSnO2 + massMoO3; :  146.64590`

 '{{{SnO2 phase coordinates from Baur	
	str
 		phase_name SnO2
 		scale =frac; :  0.400015335`
		prm massSnO2 = Get(scale) (118.711 + 15.999 2); :  60.28591`
		prm weight_percent_SnO2 = 100 massSnO2 / massTotal; :  41.10985`
		a   lpa  4.740467` min 4.7 max 4.8   'Baur value 4.7380
		b   lpa  4.740467` min 4.7 max 4.8   'Baur value 4.7380
		c   lpc  3.188137` min 3.1 max 3.2   'Baur value 3.1865 
		space_group "P42/mnm"
 		site Sn1  num_posns  2 x 0.            y 0.       z 0. occ Sn 1. beq_rcut_rlo_spherical(!rcut1,2.5, beqcutsn1, 0.00101`,!rlo1,2.0,beqlosn1, 0.00101`,beqhisn1, 0.17285`,radius1, 4.71019`)
 		site O1   num_posns  4 x xo1  0.30535` y =Get(x); z 0. occ O  1. beq_rcut_rlo_spherical(!rcut1,2.5, beqcutox1, 0.00101`,!rlo1,2.0,beqloox1, 0.75159`,beqhiox1, 2.29436`,radius1, 4.71019`) 
		pdf_zero -0.01
'}}}

'{{{ MoO3 phase coordinates from Kihlborg L (1963) Arkiv fuer Kemi 21: 357-364
	str
		phase_name MoO3
		prm massMoO3 = Get(scale) (95.94 + 15.999 3); :  86.35999`
		prm weight_percent_MoO3 = 100 massMoO3 / massTotal; :  58.89015`
		scale =(1-frac); :  0.599984665`
		a  lpa4  3.964643` min 3.9  max 4.3      '3.962
		b  lpb4  13.860833` min 13.7 max 14.5    '13.855  
		c  lpc4  3.699194` min 3.65 max 3.8      '3.701
		al 90.      
		be 90.      
		ga 90.      
		volume  203.283`
		space_group "Pbnm"
		macro C1(param,val,val2) {x param val min = val2 - 0.05; max = val2 + 0.05;  val_on_continue = val2;}
		macro C2(param,val,val2) {y param val min = val2 - 0.05; max = val2 + 0.05;  val_on_continue = val2;}
		macro C3(param,val,val2) {z param val min = val2 - 0.05; max = val2 + 0.05;  val_on_continue = val2;}
 		site  Mo1 num_posns  4 C1(MxMo1, 0.08619` , 0.08669) C2(MyMo1, 0.10193` , 0.10164) C3(!MzMo1, 0.25000 , 0.25000) occ Mo 1.0 beq_rcut_rlo_spherical(!rcut2,2.5, beqcutmo2, 0.00100`,!rlo2,2.0,beqlomo2, 0.32062`,beqhimo2, 0.34031`,radius2, 81.01918`)
 		site   O1 num_posns  4 C1( MxO1, 0.49667` , 0.49940) C2( MyO1, 0.43359` , 0.43513) C3( !MzO1, 0.25000 , 0.25000) occ  O 1.0 beq_rcut_rlo_spherical(!rcut2,2.5, beqcutox2, 0.53077`,!rlo2,2.0,beqloox2, 1.34745`,beqhiox2, 3.13433`,radius2, 81.01918`) 
 		site   O2 num_posns  4 C1( MxO2, 0.50894` , 0.52120) C2( MyO2, 0.09043` , 0.08657) C3( !MzO2, 0.25000 , 0.25000) occ  O 1.0 beq_rcut_rlo_spherical(!rcut2,2.5, beqcutox2, 0.53077`,!rlo2,2.0,beqloox2, 1.34745`,beqhiox2, 3.13433`,radius2, 81.01918`)
 		site   O3 num_posns  4 C1( MxO3, 0.02068` , 0.03730) C2( MyO3, 0.22482` , 0.22140) C3( !MzO3, 0.25000 , 0.25000) occ  O 1.0 beq_rcut_rlo_spherical(!rcut2,2.5, beqcutox2, 0.53077`,!rlo2,2.0,beqloox2, 1.34745`,beqhiox2, 3.13433`,radius2, 81.01918`)
		pdf_zero -0.01
'}}}