Context Navigation

Cr2WO6 mag_43.lst @ 3690

Last change on this file since 3690 was 3690, checked in by vondreele, 4 years ago
update tutorial
File size: 14.2 KB

Line
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 mag_43
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
26	Neutron scattering factors:
27	Symbol isotope mass b resonant terms
28	---------------------------------------------------------------------------------------------------
29	Cr+3 Nat. Abund. 51.996 0.363
30
31	<j0> Magnetic scattering factors:
32	Symbol mfa mfb mfc
33	---------------------------------------------------------------------------------------------------
34	Cr+3 -0.30940 0.36800 0.65590 0.00000 0.02700 17.03500 6.52400 0.00000 0.28560
35
36	<j2> Magnetic scattering factors:
37	Symbol nfa nfb nfc
38	---------------------------------------------------------------------------------------------------
39	Cr+3 1.62620 2.06180 0.52810 0.00000 15.06600 6.28400 2.36800 0.00000 0.00230
40
41	Space Group: P n n m
42	The lattice is centrosymmetric primitive orthorhombic
43	The Laue symmetry is mmm
44	The lattice point group is mmm
45	Multiplicity of a general site is 8
46	The inversion center is located at 0,0,0
47
48	The equivalent positions are:
49
50	( 1) X, Y, Z
51	( 2) 1/2-X, 1/2+Y, 1/2+Z
52	( 3) 1/2+X, 1/2-Y, 1/2+Z
53	( 4) -X, -Y, Z
54
55	Atoms:
56	name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23
57	---------------------------------------------------------------------------------------------------------------------------------------
58	Cr1_0 Cr+3 UM 0.00000 0.00000 0.33249 1.000 2'(z) 4 I 0.00255
59
60	Magnetic moments:
61	name type refine? Mx My Mz
62	---------------------------------------------------------------------------------------------------------------------------------------
63	Cr1_0 Cr+3 UM 0.00000 2.31482 0.00000
64
65	Unit cell: a = 4.57269 b = 4.57269 c = 8.83253 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 184.684 Refine? True
66
67	Spherical harmonics texture: Order:0
68
69	Phase name: Cr2WO6
70	=======================================================================================================================================
71
72	X-ray scattering factors:
73	Symbol fa fb fc
74	---------------------------------------------------------------------------------------------------
75	Cr+3 9.68090 7.81136 2.87603 0.11357 5.59463 0.33439 12.82880 32.87610 0.51828
76	O-2 3.76936 2.53342 1.91579 1.55094 15.07970 6.30430 40.34450 0.31291 0.22789
77	W+6 29.49360 19.37630 13.05440 5.06412 1.42755 0.10462 5.93667 11.19720 1.01074
78
79	Neutron scattering factors:
80	Symbol isotope mass b resonant terms
81	---------------------------------------------------------------------------------------------------
82	Cr+3 Nat. Abund. 51.996 0.363
83	O-2 Nat. Abund. 15.999 0.581
84	W+6 Nat. Abund. 183.850 0.475
85
86	Space Group: P 42/m n m
87	The lattice is centrosymmetric primitive tetragonal
88	The Laue symmetry is 4/mmm
89	The lattice point group is 4/mmm
90	Multiplicity of a general site is 16
91	The inversion center is located at 0,0,0
92
93	The equivalent positions are:
94
95	( 1) X, Y, Z
96	( 2) 1/2-Y, 1/2+X, 1/2+Z
97	( 3) -X, -Y, Z
98	( 4) 1/2+Y, 1/2-X, 1/2+Z
99	( 5) 1/2-X, 1/2+Y, 1/2+Z
100	( 6) -Y, -X, Z
101	( 7) 1/2+X, 1/2-Y, 1/2+Z
102	( 8) Y, X, Z
103
104	Atoms:
105	name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23
106	---------------------------------------------------------------------------------------------------------------------------------------
107	W1 W+6 XU 0.00000 0.00000 0.00000 1.000 mmm(z) 2 I 0.00493
108	Cr1 Cr+3 XU 0.00000 0.00000 0.33489 1.000mm2(d001) 4 I 0.00255
109	O1 O-2 XU 0.30355 0.30355 0.00000 1.000mm2(xy) 4 I-0.00445
110	O2 O-2 XU 0.30423 0.30423 0.33981 1.000 m(+-0) 8 I-0.00322
111
112	Unit cell: a = 4.57269 b = 4.57269 c = 8.83253 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 184.684 Refine? True
113
114	Spherical harmonics texture: Order:0
115
116	Phase: Cr2WO6 mag_43 in histogram: PWDR Cr2WO6_T4K.dat
117	=======================================================================================================================================
118	Phase fraction : 1.0000 Refine? 0.0
119	Extinction coeff: 0.0000 Refine? False
120	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
121
122	Size model : isotropic equatorial: 1.000 Refine? False
123	LG mixing coeff.: 1.0000 Refine? False
124
125	Mustrain model: isotropic equatorial: 1000.0 Refine? False
126	LG mixing coeff.: 1.0000 Refine? False
127
128	Hydrostatic/elastic strain:
129	names : D11 D22 D33
130	values: 0 0 0
131	refine: False False False
132
133	Phase: Cr2WO6 in histogram: PWDR Cr2WO6_T4K.dat
134	=======================================================================================================================================
135	Phase fraction : 1.0000 Refine? False
136	Extinction coeff: 0.0000 Refine? False
137	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
138
139	Size model : isotropic equatorial: 1.000 Refine? False
140	LG mixing coeff.: 1.0000 Refine? False
141
142	Mustrain model: isotropic equatorial: 1000.0 Refine? False
143	LG mixing coeff.: 1.0000 Refine? False
144
145	Hydrostatic/elastic strain:
146	names : D11 D33
147	values: 0 0
148	refine: False False
149
150	Histogram: PWDR Cr2WO6_T4K.dat histogram Id: 0
151	=======================================================================================================================================
152	Instrument type: Debye-Scherrer
153	Histogram limits: 8.00 deg to 128.69 deg
154
155	Sample Parameters:
156	Goniometer omega = 0.00, chi = 0.00, phi = 0.00
157	name : Scale Absorption DisplaceX DisplaceY
158	value : 3956.7299 0.0000 -7282.3746 -2450.9558
159	refine: True False True True
160
161	Instrument Parameters:
162	name : Azimuth Bank Lam Polariz. SH/L U V
163	value : 0.000000 1.000000 2.406700 0.990000 0.076258 733.697380-1205.029913
164	refine: False False False True True True
165
166	name : W X Y Z Zero
167	value : 574.243171 0.000000 0.000000 0.000000 0.000000
168	refine: True False False False False
169
170	Background function: chebyschev Refine? True
171	Coefficients: 41.233 -9.294 11.057 0.000 0.000 0.000
172
173	Refinement results:
174	---------------------------------------------------------------------------------------------------------------------------------------
175	Number of function calls: 7 No. of observations: 1749 No. of parameters: 24 User rejected: 0 Sp. gp. extinct: 0
176	Refinement time = 1.671s, 0.557s/cycle, for 3 cycles
177	wR = 11.02%, chi**2 = 4435.34, GOF = 1.60
178	----------------------------------------------------------------------------------------------------------------------------------
179	Variables generated by constraints
180
181	name : 0::AUiso:1 0::A0 0::A2 0::dAx:2 0::dAx:3
182	value : 0.0037 0.0478 0.0128 0.0015 -0.0008
183	sig : 0.0026 0.0000 0.0000 0.0013 0.0007
184
185	Phases:
186	Result for phase: Cr2WO6 mag_43
187	=======================================================================================================================================
188	Reciprocal metric tensor:
189	names : A11 A22 A33 A12 A13 A23
190	values: 0.047824659 0.047824659 0.012818153 0.000000000 0.000000000 0.000000000
191	esds : 0.000002782 0.000002782 0.000000757
192	New unit cell:
193	names : a b c alpha beta gamma Volume
194	values: 4.572714 4.572714 8.832574 90.0000 90.0000 90.0000 184.687
195	esds :
196
197	Atoms:
198	name x y z frac Uiso U11 U22 U33 U12 U13 U23
199	---------------------------------------------------------------------------------------------------------------------------------------
200	Cr1_0 Cr+3:
201	values: 0.00000 0.00000 0.33249 1.000 0.00374
202	sig : 0.00000 0.000 0.00259
203
204	Magnetic Moments:
205	name Mx My Mz \|Mag\|
206	---------------------------------------------------------------------------------------------------------------------------------------
207	Cr1_0 Cr+3:
208	values: 0.000 2.325 0.000 2.325
209	sig : 0.017
210	Result for phase: Cr2WO6
211	=======================================================================================================================================
212	Reciprocal metric tensor:
213	names : A11 A22 A33 A12 A13 A23
214	values: 0.047824659 0.047824659 0.012818153 0.000000000 0.000000000 0.000000000
215	esds : 0.000002782 0.000000757
216	New unit cell:
217	names : a b c alpha beta gamma Volume
218	values: 4.572714 4.572714 8.832574 90.0000 90.0000 90.0000 184.687
219	esds : 0.000133 0.000133 0.000261 0.015
220
221	Atoms:
222	name x y z frac Uiso U11 U22 U33 U12 U13 U23
223	---------------------------------------------------------------------------------------------------------------------------------------
224	W1 W+6:
225	values: 0.00000 0.00000 0.00000 1.000-0.00082
226	sig : 0.00365
227	Cr1 Cr+3:
228	values: 0.00000 0.00000 0.33539 1.000 0.00374
229	sig : 0.00196 0.00259
230	O1 O-2:
231	values: 0.30508 0.30508 0.00000 1.000-0.00569
232	sig : 0.00125 0.00125 0.00262
233	O2 O-2:
234	values: 0.30345 0.30345 0.33970 1.000-0.00301
235	sig : 0.00068 0.00068 0.00050 0.00174
236
237	Phase: Cr2WO6 mag_43 in histogram: PWDR Cr2WO6_T4K.dat
238	=======================================================================================================================================
239	Final refinement RF, RF^2 = 10.66%, 19.65% on 67 reflections
240	Durbin-Watson statistic = 0.821
241	Bragg intensity sum = 8.86e+03
242
243	Phase: Cr2WO6 in histogram: PWDR Cr2WO6_T4K.dat
244	=======================================================================================================================================
245	Final refinement RF, RF^2 = 4.77%, 4.53% on 31 reflections
246	Durbin-Watson statistic = 0.821
247	Bragg intensity sum = 6.42e+04
248	Phase fraction : 1.00000, sig 0.00000 Weight fraction : 0.86392, sig 0.00000
249
250	Histogram: PWDR Cr2WO6_T4K.dat histogram Id: 0
251	=======================================================================================================================================
252	PWDR histogram weight factor = 1.000
253	Final refinement wR = 11.02% on 1749 observations in this histogram
254	Other residuals: R = 8.46%, R-bkg = 7.76%, wR-bkg = 11.02% wRmin = 6.92%
255	Instrument type: Debye-Scherrer
256
257	Sample Parameters:
258	names : Scale Absorption DisplaceX DisplaceY
259	values: 3934.8589 0.0000 -7336.7954 -2473.7902
260	sig : 51.6795 180.9739 99.7920
261
262	Instrument Parameters:
263	names : Bank Lam Polariz. SH/L U V
264	value : 1.000000 2.406700 0.990000 0.077528 737.878129-1207.164804
265	sig : 0.002555 15.593043 30.746249
266
267	Instrument Parameters:
268	names : W X Y Z Zero
269	value : 573.204338 0.000000 0.000000 0.000000 0.000000
270	sig : 14.473605
271
272	Background function: chebyschev
273	value : 40.4 -23.51 22.34 60.01 -15.36 -52.02
274	sig : 0.3276 1.377 2.245 5.768 2.75 5.439
275	Background sums: empirical 7.87e+04, Debye 0, peaks 0, Total 7.87e+04

Note: See TracBrowser for help on using the repository browser.

Download in other formats:

Original Format