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LaCaMnO3 bbb.lst @ 3483

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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: La0.8Ca0.2MnO3 at 50 mag
19	=======================================================================================================================================
20
21	X-ray scattering factors:
22	Symbol fa fb fc
23	---------------------------------------------------------------------------------------------------
24	Mn+3 9.84521 7.87194 3.56531 0.32361 4.91797 0.29439 10.81710 24.12810 0.39397
25
26	Neutron scattering factors:
27	Symbol isotope mass b resonant terms
28	---------------------------------------------------------------------------------------------------
29	Mn+3 Nat. Abund. 54.938 -0.375
30
31	<j0> Magnetic scattering factors:
32	Symbol mfa mfb mfc
33	---------------------------------------------------------------------------------------------------
34	Mn+3 0.41980 0.60540 0.92410 0.00000 14.28300 5.46900 -0.00900 0.00000 -0.94980
35
36	<j2> Magnetic scattering factors:
37	Symbol nfa nfb nfc
38	---------------------------------------------------------------------------------------------------
39	Mn+3 1.24270 1.95670 0.57320 0.00000 14.99700 6.11800 2.25800 0.00000 0.00310
40
41	Space Group: P b 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, Z
52	( 3) 1/2+X, 1/2-Y, 1/2+Z
53	( 4) -X, -Y, 1/2+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	Mn Mn+3 M 0.50000 0.00000 0.00000 1.000 -1 4 I 0.00348
59
60	Magnetic moments:
61	name type refine? Mx My Mz
62	---------------------------------------------------------------------------------------------------------------------------------------
63	Mn Mn+3 M 1.00000 1.00000 1.00000
64
65	Unit cell: a = 5.48278 b = 5.46677 c = 7.72499 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 231.542 Refine? True
66
67	Spherical harmonics texture: Order:0
68
69	Phase name: La0.8Ca0.2MnO3 at 50
70	=======================================================================================================================================
71
72	X-ray scattering factors:
73	Symbol fa fb fc
74	---------------------------------------------------------------------------------------------------
75	Ca 8.62660 7.38730 1.58990 1.02110 10.44210 0.65990 85.74840 178.43700 1.37510
76	Mn+3 9.84521 7.87194 3.56531 0.32361 4.91797 0.29439 10.81710 24.12810 0.39397
77	O 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080
78	La 20.57800 19.59900 11.37270 3.28719 2.94817 0.24447 18.77260 133.12400 2.14678
79
80	Neutron scattering factors:
81	Symbol isotope mass b resonant terms
82	---------------------------------------------------------------------------------------------------
83	Ca Nat. Abund. 40.080 0.470
84	Mn+3 Nat. Abund. 54.938 -0.375
85	O Nat. Abund. 15.999 0.581
86	La Nat. Abund. 138.906 0.824
87
88	Space Group: P b n m
89	The lattice is centrosymmetric primitive orthorhombic
90	The Laue symmetry is mmm
91	The lattice point group is mmm
92	Multiplicity of a general site is 8
93	The inversion center is located at 0,0,0
94
95	The equivalent positions are:
96
97	( 1) X, Y, Z
98	( 2) 1/2-X, 1/2+Y, Z
99	( 3) 1/2+X, 1/2-Y, 1/2+Z
100	( 4) -X, -Y, 1/2+Z
101
102	Atoms:
103	name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23
104	---------------------------------------------------------------------------------------------------------------------------------------
105	La La -0.00530 0.02294 0.25000 0.785 m(z) 4 I 0.00415
106	Mn Mn+3 0.50000 0.00000 0.00000 1.000 -1 4 I 0.00348
107	O1 O 0.06520 0.49190 0.25000 1.000 m(z) 4 I 0.00590
108	O2 O 0.72364 0.27509 0.03332 1.000 1 8 I 0.00579
109	Ca Ca -0.00530 0.02294 0.25000 0.215 m(z) 4 I 0.00415
110
111	Unit cell: a = 5.48278 b = 5.46677 c = 7.72499 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 231.542 Refine? True
112
113	Spherical harmonics texture: Order:0
114
115	Phase: La0.8Ca0.2MnO3 at 50 mag in histogram: PWDR La7Ca3MnO3_50k.gsas Bank 1
116	=======================================================================================================================================
117	Phase fraction : 1.0000 Refine? 0.0
118	Extinction coeff: 0.0000 Refine? False
119	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
120
121	Size model : isotropic equatorial: 1.000 Refine? False
122	LG mixing coeff.: 1.0000 Refine? False
123
124	Mustrain model: isotropic equatorial: 1000.0 Refine? False
125	LG mixing coeff.: 1.0000 Refine? False
126
127	Hydrostatic/elastic strain:
128	names : D11 D22 D33
129	values: 0 0 0
130	refine: False False False
131
132	Phase: La0.8Ca0.2MnO3 at 50 in histogram: PWDR La7Ca3MnO3_50k.gsas Bank 1
133	=======================================================================================================================================
134	Phase fraction : 1.0000 Refine? False
135	Extinction coeff: 0.0000 Refine? False
136	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
137
138	Size model : isotropic equatorial: 1.000 Refine? False
139	LG mixing coeff.: 1.0000 Refine? False
140
141	Mustrain model: isotropic equatorial: 1000.0 Refine? False
142	LG mixing coeff.: 1.0000 Refine? False
143
144	Hydrostatic/elastic strain:
145	names : D11 D22 D33
146	values: 0 0 0
147	refine: False False False
148
149	Histogram: PWDR La7Ca3MnO3_50k.gsas Bank 1 histogram Id: 0
150	=======================================================================================================================================
151	Instrument type: Debye-Scherrer
152	Histogram limits: 9.35 deg to 157.50 deg
153
154	Sample Parameters:
155	Goniometer omega = 0.00, chi = 0.00, phi = 0.00
156	name : Scale Absorption DisplaceX DisplaceY
157	value : 5419.1442 0.0000 697.1858 -20.4013
158	refine: True False True True
159
160	Instrument Parameters:
161	name : Azimuth Bank Lam Polariz. SH/L U V
162	value : 0.000000 1.000000 1.540300 0.000000 0.002000 239.700000 -298.200000
163	refine: False False False False False False
164
165	name : W X Y Z Zero
166	value : 180.800000 0.000000 0.000000 0.000000 0.000400
167	refine: False False False False False
168
169	Background function: chebyschev Refine? True
170	Coefficients: 132.975 3.482 33.212
171
172	Refinement results:
173	---------------------------------------------------------------------------------------------------------------------------------------
174	Number of function calls: 7 No. of observations: 2963 No. of parameters: 12 User rejected: 0 Sp. gp. extinct: 0
175	Refinement time = 9.938s, 3.313s/cycle, for 3 cycles
176	wR = 11.85%, chi**2 = 13875.9, GOF = 2.17
177	----------------------------------------------------------------------------------------------------------------------------------
178	Variables generated by constraints
179
180	name : 1::A0 1::A1 1::A2
181	value : 0.0333 0.0335 0.0168
182	sig : 0.0000 0.0000 0.0000
183
184	Phases:
185	Result for phase: La0.8Ca0.2MnO3 at 50 mag
186	=======================================================================================================================================
187	Reciprocal metric tensor:
188	names : A11 A22 A33 A12 A13 A23
189	values: 0.033265254 0.033460650 0.016757783 0.000000000 0.000000000 0.000000000
190	esds : 0.000002281 0.000002395 0.000001151
191	New unit cell:
192	names : a b c alpha beta gamma Volume
193	values: 5.482827 5.466795 7.724880 90.0000 90.0000 90.0000 231.542
194	esds : 0.000188 0.000196 0.000265 0.019
195
196	Atoms:
197	name x y z frac Uiso U11 U22 U33 U12 U13 U23
198	---------------------------------------------------------------------------------------------------------------------------------------
199	Mn Mn+3:
200	values: 0.50000 0.00000 0.00000 1.000 0.00348
201	sig :
202
203	Magnetic Moments:
204	name Mx My Mz \|Mag\|
205	---------------------------------------------------------------------------------------------------------------------------------------
206	Mn Mn+3:
207	values: 0.195 0.489 -0.033 0.528
208	sig : 0.191 0.060 1.410
209	Result for phase: La0.8Ca0.2MnO3 at 50
210	=======================================================================================================================================
211	Reciprocal metric tensor:
212	names : A11 A22 A33 A12 A13 A23
213	values: 0.033265254 0.033460650 0.016757783 0.000000000 0.000000000 0.000000000
214	esds : 0.000002281 0.000002395 0.000001151
215	New unit cell:
216	names : a b c alpha beta gamma Volume
217	values: 5.482827 5.466795 7.724880 90.0000 90.0000 90.0000 231.542
218	esds :
219
220	Atoms:
221	name x y z frac Uiso U11 U22 U33 U12 U13 U23
222	---------------------------------------------------------------------------------------------------------------------------------------
223	La La:
224	values: -0.00530 0.02294 0.25000 0.785 0.00415
225	sig :
226	Mn Mn+3:
227	values: 0.50000 0.00000 0.00000 1.000 0.00348
228	sig : 0.000 0.00000
229	O1 O:
230	values: 0.06520 0.49190 0.25000 1.000 0.00590
231	sig :
232	O2 O:
233	values: 0.72364 0.27509 0.03332 1.000 0.00579
234	sig :
235	Ca Ca:
236	values: -0.00530 0.02294 0.25000 0.215 0.00415
237	sig :
238
239	Phase: La0.8Ca0.2MnO3 at 50 mag in histogram: PWDR La7Ca3MnO3_50k.gsas Bank 1
240	=======================================================================================================================================
241	Final refinement RF, RF^2 = 12.96%, 51.88% on 168 reflections
242	Durbin-Watson statistic = 0.316
243	Bragg intensity sum = 1.08e+03
244	Phase fraction : 1.00000, sig 0.00000 Weight fraction : 0.02954, sig 0.00000
245
246	Phase: La0.8Ca0.2MnO3 at 50 in histogram: PWDR La7Ca3MnO3_50k.gsas Bank 1
247	=======================================================================================================================================
248	Final refinement RF, RF^2 = 4.44%, 6.63% on 262 reflections
249	Durbin-Watson statistic = 0.316
250	Bragg intensity sum = 4.98e+05
251
252	Histogram: PWDR La7Ca3MnO3_50k.gsas Bank 1 histogram Id: 0
253	=======================================================================================================================================
254	PWDR histogram weight factor = 1.000
255	Final refinement wR = 11.85% on 2963 observations in this histogram
256	Other residuals: R = 8.31%, R-bkg = 8.87%, wR-bkg = 11.85% wRmin = 5.47%
257	Instrument type: Debye-Scherrer
258
259	Sample Parameters:
260	names : Scale Absorption DisplaceX DisplaceY
261	values: 5527.0763 0.0000 688.9415 -16.9832
262	sig : 21.2504 52.1328 79.7846
263
264	Background function: chebyschev
265	value : 131.3 -4.841 44.39
266	sig : 0.8458 1.105 1.999
267	Background sums: empirical 4.33e+05, Debye 0, peaks 0, Total 4.33e+05

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