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Cr2WO6.lst @ 3694

Last change on this file since 3694 was 3690, checked in by vondreele, 4 years ago
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1	********************************************************************************
2	General Structure Analysis System-II Crystal Structure Refinement
3	by Robert B. Von Dreele & Brian H. Toby
4	Argonne National Laboratory(C), 2010
5	This product includes software developed by the UChicago Argonne, LLC,
6	as Operator of Argonne National Laboratory.
7	Please cite:
8	B.H. Toby & R.B. Von Dreele, J. Appl. Cryst. 46, 544-549 (2013)
9	********************************************************************************
10	Least squares controls:
11	Refinement type: analytic Hessian
12	Maximum number of cycles: 3
13	Regularize hydrogens (if any): False
14	Initial shift factor: 1.000
15
16	Phases:
17
18	Phase name: Cr2WO6
19	=======================================================================================================================================
20
21	X-ray scattering factors:
22	Symbol fa fb fc
23	---------------------------------------------------------------------------------------------------
24	Cr+3 9.68090 7.81136 2.87603 0.11357 5.59463 0.33439 12.82880 32.87610 0.51828
25	O-2 3.76936 2.53342 1.91579 1.55094 15.07970 6.30430 40.34450 0.31291 0.22789
26	W+6 29.49360 19.37630 13.05440 5.06412 1.42755 0.10462 5.93667 11.19720 1.01074
27
28	Neutron scattering factors:
29	Symbol isotope mass b resonant terms
30	---------------------------------------------------------------------------------------------------
31	Cr+3 Nat. Abund. 51.996 0.363
32	O-2 Nat. Abund. 15.999 0.581
33	W+6 Nat. Abund. 183.850 0.475
34
35	Space Group: P 42/m n m
36	The lattice is centrosymmetric primitive tetragonal
37	The Laue symmetry is 4/mmm
38	The lattice point group is 4/mmm
39	Multiplicity of a general site is 16
40	The inversion center is located at 0,0,0
41
42	The equivalent positions are:
43
44	( 1) X, Y, Z
45	( 2) 1/2-Y, 1/2+X, 1/2+Z
46	( 3) -X, -Y, Z
47	( 4) 1/2+Y, 1/2-X, 1/2+Z
48	( 5) 1/2-X, 1/2+Y, 1/2+Z
49	( 6) -Y, -X, Z
50	( 7) 1/2+X, 1/2-Y, 1/2+Z
51	( 8) Y, X, Z
52
53	Atoms:
54	name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23
55	---------------------------------------------------------------------------------------------------------------------------------------
56	W1 W+6 XU 0.00000 0.00000 0.00000 1.000 mmm(z) 2 I 0.01000
57	Cr1 Cr+3 XU 0.00000 0.00000 0.33300 1.000mm2(d001) 4 I 0.01000
58	O1 O-2 XU 0.30800 0.30800 0.00000 1.000mm2(xy) 4 I 0.01000
59	O2 O-2 XU 0.30800 0.30800 0.33300 1.000 m(+-0) 8 I 0.01000
60
61	Unit cell: a = 4.56924 b = 4.56924 c = 8.84197 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 184.602 Refine? True
62
63	Spherical harmonics texture: Order:0
64
65	Phase: Cr2WO6 in histogram: PWDR Cr2WO6_T150K.dat
66	=======================================================================================================================================
67	Phase fraction : 1.0000 Refine? False
68	Extinction coeff: 0.0000 Refine? False
69	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
70
71	Size model : isotropic equatorial: 1.000 Refine? False
72	LG mixing coeff.: 1.0000 Refine? False
73
74	Mustrain model: isotropic equatorial: 1000.0 Refine? False
75	LG mixing coeff.: 1.0000 Refine? False
76
77	Hydrostatic/elastic strain:
78	names : D11 D33
79	values: 0 0
80	refine: False False
81
82	Histogram: PWDR Cr2WO6_T150K.dat histogram Id: 0
83	=======================================================================================================================================
84	Instrument type: Debye-Scherrer
85	Histogram limits: 8.00 deg to 129.92 deg
86
87	Sample Parameters:
88	Goniometer omega = 0.00, chi = 0.00, phi = 0.00
89	name : Scale Absorption DisplaceX DisplaceY
90	value : 4750.2201 0.0000 -5807.3570 -1786.4670
91	refine: True False True True
92
93	Instrument Parameters:
94	name : Azimuth Bank Lam Polariz. SH/L U V
95	value : 0.000000 1.000000 2.406700 0.990000 0.002000 701.362600-1157.202000
96	refine: False False False False False False
97
98	name : W X Y Z Zero
99	value : 558.760300 0.000000 0.000000 0.000000 0.000000
100	refine: False False False False False
101
102	Background function: chebyschev Refine? True
103	Coefficients: 44.097 -14.700 15.053
104
105	Refinement results:
106	---------------------------------------------------------------------------------------------------------------------------------------
107	Number of function calls: 7 No. of observations: 1860 No. of parameters: 16 User rejected: 0 Sp. gp. extinct: 0
108	Refinement time = 0.468s, 0.156s/cycle, for 3 cycles
109	wR = 11.69%, chi**2 = 6205.85, GOF = 1.83
110	----------------------------------------------------------------------------------------------------------------------------------
111	Variables generated by constraints
112
113	name : 0::A0 0::dAx:2 0::dAx:3
114	value : 0.0479 -0.0094 -0.0005
115	sig : 0.0000 0.0010 0.0006
116
117	Phases:
118	Result for phase: Cr2WO6
119	=======================================================================================================================================
120	Reciprocal metric tensor:
121	names : A11 A22 A33 A12 A13 A23
122	values: 0.047896281 0.047896281 0.012791100 0.000000000 0.000000000 0.000000000
123	esds : 0.000003289 0.000000841
124	New unit cell:
125	names : a b c alpha beta gamma Volume
126	values: 4.569294 4.569294 8.841909 90.0000 90.0000 90.0000 184.605
127	esds : 0.000157 0.000157 0.000291 0.017
128
129	Atoms:
130	name x y z frac Uiso U11 U22 U33 U12 U13 U23
131	---------------------------------------------------------------------------------------------------------------------------------------
132	W1 W+6:
133	values: 0.00000 0.00000 0.00000 1.000-0.00405
134	sig : 0.00363
135	Cr1 Cr+3:
136	values: 0.00000 0.00000 0.33249 1.000-0.00259
137	sig : 0.00169 0.00271
138	O1 O-2:
139	values: 0.29857 0.29857 0.00000 1.000 0.00094
140	sig : 0.00099 0.00099 0.00195
141	O2 O-2:
142	values: 0.30750 0.30750 0.34019 1.000 0.00420
143	sig : 0.00056 0.00056 0.00046 0.00136
144
145	Phase: Cr2WO6 in histogram: PWDR Cr2WO6_T150K.dat
146	=======================================================================================================================================
147	Final refinement RF, RF^2 = 7.09%, 4.12% on 31 reflections
148	Durbin-Watson statistic = 0.758
149	Bragg intensity sum = 6.78e+04
150
151	Histogram: PWDR Cr2WO6_T150K.dat histogram Id: 0
152	=======================================================================================================================================
153	PWDR histogram weight factor = 1.000
154	Final refinement wR = 11.69% on 1860 observations in this histogram
155	Other residuals: R = 8.55%, R-bkg = 8.26%, wR-bkg = 11.69% wRmin = 6.40%
156	Instrument type: Debye-Scherrer
157
158	Sample Parameters:
159	names : Scale Absorption DisplaceX DisplaceY
160	values: 4358.8585 0.0000 -5912.8312 -1740.0490
161	sig : 56.0935 145.2470 118.9057
162
163	Background function: chebyschev
164	value : 43.97 -15.53 13.99
165	sig : 0.275 0.3572 0.7087
166	Background sums: empirical 9.08e+04, Debye 0, peaks 0, Total 9.08e+04

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