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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
11	Least squares controls:
12	Refinement type: analytic Hessian
13	Maximum number of cycles: 3
14	Initial shift factor: 1.000
15
16	Phases:
17
18	Phase name: B2
19	---------------------------------------------------------------------------------------------------------------------------------------
20
21	X-ray scattering factors:
22	Symbol fa fb fc
23	---------------------------------------------------------------------------------------------------
24	Ni 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630 66.34210 1.03410
25	Ti 9.75950 7.35580 1.69910 1.90210 7.85080 0.50000 35.63380 116.10500 1.28070
26
27	Neutron scattering factors:
28	Symbol isotope mass b resonant terms
29	---------------------------------------------------------------------------------------------------
30	Ni Nat. Abund. 58.700 1.030
31	Ti Nat. Abund. 47.900 -0.337
32
33	Space Group: P m 3 m
34	The lattice is centrosymmetric primitive cubic
35	The Laue symmetry is m3m
36	The lattice point group is m-3m
37	Multiplicity of a general site is 48
38	The inversion center is located at 0,0,0
39
40	The equivalent positions are:
41
42	( 1) X, Y, Z
43	( 2) Z, X, Y
44	( 3) Y, Z, X
45	( 4) X, Y, -Z
46	( 5) -Z, X, Y
47	( 6) Y, -Z, X
48	( 7) -Z, X, -Y
49	( 8) -Y, -Z, X
50	( 9) Y, -Z, -X
51	(10) -X, Y, -Z
52	(11) -Z, -X, Y
53	(12) X, -Y, -Z
54	(13) Y, X, Z
55	(14) Z, Y, X
56	(15) X, Z, Y
57	(16) Y, X, -Z
58	(17) -Z, Y, X
59	(18) X, -Z, Y
60	(19) -Z, Y, -X
61	(20) -X, -Z, Y
62	(21) X, -Z, -Y
63	(22) -Y, X, -Z
64	(23) -Z, -Y, X
65	(24) Y, -X, -Z
66
67	Atoms:
68	name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23
69	---------------------------------------------------------------------------------------------------------------------------------------
70	Ni(1) Ni U 0.00000 0.00000 0.00000 1.000 m3m 1 I 0.03542
71	Ti(2) Ti U 0.50000 0.50000 0.50000 1.000 m3m 1 I 0.01289
72
73	Unit cell: a = 3.02400 b = 3.02400 c = 3.02400 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 27.653 Refine? False
74
75	Spherical harmonics texture: Order:12 Refine? True
76
77	SH omega: 0.0000 Refine? False SH chi: 0.0000 Refine? False SH phi: 0.0000 Refine? False
78
79	Texture coefficients:
80	names : C(4,0,1) C(12,0,1) C(12,0,2) C(10,0,1) C(8,0,1) C(6,0,1)
81	values: -3.2595 -0.5290 0.9060 2.2205 1.6620 -3.3824
82
83	Phase name: B19'
84	---------------------------------------------------------------------------------------------------------------------------------------
85
86	X-ray scattering factors:
87	Symbol fa fb fc
88	---------------------------------------------------------------------------------------------------
89	Ni 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630 66.34210 1.03410
90	Ti 9.75950 7.35580 1.69910 1.90210 7.85080 0.50000 35.63380 116.10500 1.28070
91
92	Neutron scattering factors:
93	Symbol isotope mass b resonant terms
94	---------------------------------------------------------------------------------------------------
95	Ni Nat. Abund. 58.700 1.030
96	Ti Nat. Abund. 47.900 -0.337
97
98	Space Group: P 1 1 21/m
99	The lattice is centrosymmetric primitive monoclinic
100	The Laue symmetry is 2/m
101	The lattice point group is 2/m
102	Multiplicity of a general site is 4
103	The unique monoclinic axis is c
104	The inversion center is located at 0,0,0
105
106	The equivalent positions are:
107
108	( 1) X, Y, Z
109	( 2) -X, -Y, 1/2+Z
110
111	Atoms:
112	name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23
113	---------------------------------------------------------------------------------------------------------------------------------------
114	Ti(1) Ti XU 0.57871 0.28370 0.25000 1.000 m(z) 2 I 0.00653
115	Ni(2) Ni XU 0.96914 0.82086 0.25000 1.000 m(z) 2 I 0.00918
116
117	Unit cell: a = 2.88530 b = 4.63530 c = 4.13680 alpha = 90.000 beta = 90.000 gamma = 96.821 volume = 54.935 Refine? False
118
119	Spherical harmonics texture: Order:10 Refine? True
120
121	SH omega: 0.0000 Refine? False SH chi: 0.0000 Refine? False SH phi: 0.0000 Refine? False
122
123	Texture coefficients:
124	names : C(8,0,-2) C(6,0,2) C(4,0,2) C(8,0,-6) C(6,0,6) C(8,0,-4) C(8,0,8) C(8,0,-8) C(4,0,-2) C(4,0,-4)
125	values: 0.8577 -0.8427 2.0689 -0.9981 -0.8558 -0.6226 -1.5417 -0.2807 0.1892 -0.9528
126	names : C(6,0,-6) C(10,0,-4) C(2,0,0) C(6,0,0) C(10,0,-6) C(10,0,-8) C(10,0,6) C(2,0,-2) C(10,0,4) C(10,0,2)
127	values: 2.1005 1.2018 -2.2893 -1.9867 0.6599 0.0566 -0.2762 -0.4094 -0.7801 -1.2308
128	names : C(10,0,8) C(2,0,2) C(6,0,4) C(4,0,4) C(6,0,-4) C(6,0,-2) C(4,0,0) C(8,0,2) C(10,0,10) C(10,0,0)
129	values: -0.8249 -2.3412 -1.3579 1.6299 0.3269 -0.3089 2.5351 1.6498 -0.3074 -0.8991
130	names : C(8,0,0) C(10,0,-10) C(8,0,6) C(8,0,4) C(10,0,-2)
131	values: 1.5466 -0.5085 0.3763 0.5755 0.6710
132
133	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
134	---------------------------------------------------------------------------------------------------------------------------------------
135	Phase fraction : 0.0882 Refine? True
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: 1.00000 Refine? False
140	LG mixing coeff.: 1.0000 Refine? False
141
142	Mustrain model: isotropic equatorial: 14117.7 Refine? True
143	LG mixing coeff.: 1.0000 Refine? False
144
145	Hydrostatic/elastic strain:
146	names : D11 eA
147	values: 0.001565 0
148	refine: True False
149
150	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
151	---------------------------------------------------------------------------------------------------------------------------------------
152	Phase fraction : 0.0800 Refine? True
153	Extinction coeff: 0.0000 Refine? False
154	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
155
156	Size model : isotropic equatorial: 1.00000 Refine? False
157	LG mixing coeff.: 1.0000 Refine? False
158
159	Mustrain model: isotropic equatorial: 13808.6 Refine? True
160	LG mixing coeff.: 1.0000 Refine? False
161
162	Hydrostatic/elastic strain:
163	names : D11 eA
164	values: 0.001445 0
165	refine: True False
166
167	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
168	---------------------------------------------------------------------------------------------------------------------------------------
169	Phase fraction : 0.1031 Refine? True
170	Extinction coeff: 0.0000 Refine? False
171	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
172
173	Size model : isotropic equatorial: 1.00000 Refine? False
174	LG mixing coeff.: 1.0000 Refine? False
175
176	Mustrain model: isotropic equatorial: 18039.6 Refine? True
177	LG mixing coeff.: 1.0000 Refine? False
178
179	Hydrostatic/elastic strain:
180	names : D11 eA
181	values: 0.001247 0
182	refine: True False
183
184	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
185	---------------------------------------------------------------------------------------------------------------------------------------
186	Phase fraction : 0.0821 Refine? True
187	Extinction coeff: 0.0000 Refine? False
188	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
189
190	Size model : isotropic equatorial: 1.00000 Refine? False
191	LG mixing coeff.: 1.0000 Refine? False
192
193	Mustrain model: isotropic equatorial: 17352.1 Refine? True
194	LG mixing coeff.: 1.0000 Refine? False
195
196	Hydrostatic/elastic strain:
197	names : D11 eA
198	values: 0.000933 0
199	refine: True False
200
201	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
202	---------------------------------------------------------------------------------------------------------------------------------------
203	Phase fraction : 0.0912 Refine? True
204	Extinction coeff: 0.0000 Refine? False
205	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
206
207	Size model : isotropic equatorial: 1.00000 Refine? False
208	LG mixing coeff.: 1.0000 Refine? False
209
210	Mustrain model: isotropic equatorial: 17801.7 Refine? True
211	LG mixing coeff.: 1.0000 Refine? False
212
213	Hydrostatic/elastic strain:
214	names : D11 eA
215	values: 0.000487 0
216	refine: True False
217
218	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
219	---------------------------------------------------------------------------------------------------------------------------------------
220	Phase fraction : 0.0824 Refine? True
221	Extinction coeff: 0.0000 Refine? False
222	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
223
224	Size model : isotropic equatorial: 1.00000 Refine? False
225	LG mixing coeff.: 1.0000 Refine? False
226
227	Mustrain model: isotropic equatorial: 14129.2 Refine? True
228	LG mixing coeff.: 1.0000 Refine? False
229
230	Hydrostatic/elastic strain:
231	names : D11 eA
232	values: -0.0001459 0
233	refine: True False
234
235	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
236	---------------------------------------------------------------------------------------------------------------------------------------
237	Phase fraction : 0.0672 Refine? True
238	Extinction coeff: 0.0000 Refine? False
239	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
240
241	Size model : isotropic equatorial: 1.00000 Refine? False
242	LG mixing coeff.: 1.0000 Refine? False
243
244	Mustrain model: isotropic equatorial: 12046.3 Refine? True
245	LG mixing coeff.: 1.0000 Refine? False
246
247	Hydrostatic/elastic strain:
248	names : D11 eA
249	values: -0.0003954 0
250	refine: True False
251
252	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
253	---------------------------------------------------------------------------------------------------------------------------------------
254	Phase fraction : 0.0851 Refine? True
255	Extinction coeff: 0.0000 Refine? False
256	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
257
258	Size model : isotropic equatorial: 1.00000 Refine? False
259	LG mixing coeff.: 1.0000 Refine? False
260
261	Mustrain model: isotropic equatorial: 12211.6 Refine? True
262	LG mixing coeff.: 1.0000 Refine? False
263
264	Hydrostatic/elastic strain:
265	names : D11 eA
266	values: -0.000526 0
267	refine: True False
268
269	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
270	---------------------------------------------------------------------------------------------------------------------------------------
271	Phase fraction : 0.0797 Refine? True
272	Extinction coeff: 0.0000 Refine? False
273	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
274
275	Size model : isotropic equatorial: 1.00000 Refine? False
276	LG mixing coeff.: 1.0000 Refine? False
277
278	Mustrain model: isotropic equatorial: 12945.9 Refine? True
279	LG mixing coeff.: 1.0000 Refine? False
280
281	Hydrostatic/elastic strain:
282	names : D11 eA
283	values: -0.000845 0
284	refine: True False
285
286	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
287	---------------------------------------------------------------------------------------------------------------------------------------
288	Phase fraction : 0.0705 Refine? True
289	Extinction coeff: 0.0000 Refine? False
290	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
291
292	Size model : isotropic equatorial: 1.00000 Refine? False
293	LG mixing coeff.: 1.0000 Refine? False
294
295	Mustrain model: isotropic equatorial: 12475.2 Refine? True
296	LG mixing coeff.: 1.0000 Refine? False
297
298	Hydrostatic/elastic strain:
299	names : D11 eA
300	values: -0.0009681 0
301	refine: True False
302
303	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
304	---------------------------------------------------------------------------------------------------------------------------------------
305	Phase fraction : 0.0992 Refine? True
306	Extinction coeff: 0.0000 Refine? False
307	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
308
309	Size model : isotropic equatorial: 1.00000 Refine? False
310	LG mixing coeff.: 1.0000 Refine? False
311
312	Mustrain model: isotropic equatorial: 22920.8 Refine? True
313	LG mixing coeff.: 1.0000 Refine? False
314
315	Hydrostatic/elastic strain:
316	names : D11 D22 D33 D12
317	values: 0.0002561 -0.001256 4.218e-05 0.0006813
318	refine: True True True True
319
320	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
321	---------------------------------------------------------------------------------------------------------------------------------------
322	Phase fraction : 0.0797 Refine? True
323	Extinction coeff: 0.0000 Refine? False
324	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
325
326	Size model : isotropic equatorial: 1.00000 Refine? False
327	LG mixing coeff.: 1.0000 Refine? False
328
329	Mustrain model: isotropic equatorial: 23096.3 Refine? True
330	LG mixing coeff.: 1.0000 Refine? False
331
332	Hydrostatic/elastic strain:
333	names : D11 D22 D33 D12
334	values: -3.558e-05 -0.0001868 -7.19e-05 -5.975e-05
335	refine: True True True True
336
337	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
338	---------------------------------------------------------------------------------------------------------------------------------------
339	Phase fraction : 0.0675 Refine? True
340	Extinction coeff: 0.0000 Refine? False
341	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
342
343	Size model : isotropic equatorial: 1.00000 Refine? False
344	LG mixing coeff.: 1.0000 Refine? False
345
346	Mustrain model: isotropic equatorial: 23737.8 Refine? True
347	LG mixing coeff.: 1.0000 Refine? False
348
349	Hydrostatic/elastic strain:
350	names : D11 D22 D33 D12
351	values: -0.0002122 9.21e-05 -0.0001086 -0.0003574
352	refine: True True True True
353
354	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
355	---------------------------------------------------------------------------------------------------------------------------------------
356	Phase fraction : 0.0727 Refine? True
357	Extinction coeff: 0.0000 Refine? False
358	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
359
360	Size model : isotropic equatorial: 1.00000 Refine? False
361	LG mixing coeff.: 1.0000 Refine? False
362
363	Mustrain model: isotropic equatorial: 23915.6 Refine? True
364	LG mixing coeff.: 1.0000 Refine? False
365
366	Hydrostatic/elastic strain:
367	names : D11 D22 D33 D12
368	values: 4.699e-06 0.0002131 1.205e-05 -0.000369
369	refine: True True True True
370
371	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
372	---------------------------------------------------------------------------------------------------------------------------------------
373	Phase fraction : 0.0773 Refine? True
374	Extinction coeff: 0.0000 Refine? False
375	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
376
377	Size model : isotropic equatorial: 1.00000 Refine? False
378	LG mixing coeff.: 1.0000 Refine? False
379
380	Mustrain model: isotropic equatorial: 21024.7 Refine? True
381	LG mixing coeff.: 1.0000 Refine? False
382
383	Hydrostatic/elastic strain:
384	names : D11 D22 D33 D12
385	values: 0.000632 0.0001238 -0.0002085 0.0003725
386	refine: True True True True
387
388	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
389	---------------------------------------------------------------------------------------------------------------------------------------
390	Phase fraction : 0.0750 Refine? True
391	Extinction coeff: 0.0000 Refine? False
392	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
393
394	Size model : isotropic equatorial: 1.00000 Refine? False
395	LG mixing coeff.: 1.0000 Refine? False
396
397	Mustrain model: isotropic equatorial: 20515.6 Refine? True
398	LG mixing coeff.: 1.0000 Refine? False
399
400	Hydrostatic/elastic strain:
401	names : D11 D22 D33 D12
402	values: 0.0007634 0.0001106 -0.0005688 0.0007547
403	refine: True True True True
404
405	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
406	---------------------------------------------------------------------------------------------------------------------------------------
407	Phase fraction : 0.0737 Refine? True
408	Extinction coeff: 0.0000 Refine? False
409	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
410
411	Size model : isotropic equatorial: 1.00000 Refine? False
412	LG mixing coeff.: 1.0000 Refine? False
413
414	Mustrain model: isotropic equatorial: 20131.4 Refine? True
415	LG mixing coeff.: 1.0000 Refine? False
416
417	Hydrostatic/elastic strain:
418	names : D11 D22 D33 D12
419	values: 0.0002919 3.792e-05 -0.0006798 0.0002586
420	refine: True True True True
421
422	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
423	---------------------------------------------------------------------------------------------------------------------------------------
424	Phase fraction : 0.0520 Refine? True
425	Extinction coeff: 0.0000 Refine? False
426	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
427
428	Size model : isotropic equatorial: 1.00000 Refine? False
429	LG mixing coeff.: 1.0000 Refine? False
430
431	Mustrain model: isotropic equatorial: 19411.8 Refine? True
432	LG mixing coeff.: 1.0000 Refine? False
433
434	Hydrostatic/elastic strain:
435	names : D11 D22 D33 D12
436	values: 0.001812 1.802e-05 -0.001271 0.0009943
437	refine: True True True True
438
439	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
440	---------------------------------------------------------------------------------------------------------------------------------------
441	Phase fraction : 0.0591 Refine? True
442	Extinction coeff: 0.0000 Refine? False
443	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
444
445	Size model : isotropic equatorial: 1.00000 Refine? False
446	LG mixing coeff.: 1.0000 Refine? False
447
448	Mustrain model: isotropic equatorial: 19353.2 Refine? True
449	LG mixing coeff.: 1.0000 Refine? False
450
451	Hydrostatic/elastic strain:
452	names : D11 D22 D33 D12
453	values: 0.002134 -4.438e-05 -0.0006421 0.001076
454	refine: True True True True
455
456	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
457	---------------------------------------------------------------------------------------------------------------------------------------
458	Phase fraction : 0.0738 Refine? True
459	Extinction coeff: 0.0000 Refine? False
460	March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
461
462	Size model : isotropic equatorial: 1.00000 Refine? False
463	LG mixing coeff.: 1.0000 Refine? False
464
465	Mustrain model: isotropic equatorial: 20533.0 Refine? True
466	LG mixing coeff.: 1.0000 Refine? False
467
468	Hydrostatic/elastic strain:
469	names : D11 D22 D33 D12
470	values: 0.001018 -4.441e-05 0.00109 0.001053
471	refine: True True True True
472
473	Histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 histogram Id: 0
474	---------------------------------------------------------------------------------------------------------------------------------------
475	Instrument type: Debye-Scherrer
476	Histogram limits: 2.00 deg to 10.59 deg
477
478	Sample Parameters:
479	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
480	name : Scale Absorption DisplaceX DisplaceY
481	value : 1.0000 0.0000 0.0000 0.0000
482	refine: False False False False
483
484	Instrument Parameters:
485	name : Azimuth Lam Polariz. SH/L U V W X
486	value : 2.885774 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
487	refine: False False False False False False False
488
489
490	name : Y Zero
491	value : 1.000000 0.000000
492	refine: False False
493
494	Background function: chebyschev Refine? True
495	Coefficients: 102.793 -3.593 8.641
496
497	Histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 histogram Id: 1
498	---------------------------------------------------------------------------------------------------------------------------------------
499	Instrument type: Debye-Scherrer
500	Histogram limits: 2.00 deg to 10.59 deg
501
502	Sample Parameters:
503	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
504	name : Scale Absorption DisplaceX DisplaceY
505	value : 1.0000 0.0000 0.0000 0.0000
506	refine: False False False False
507
508	Instrument Parameters:
509	name : Azimuth Lam Polariz. SH/L U V W X
510	value : 10.391653 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
511	refine: False False False False False False False
512
513
514	name : Y Zero
515	value : 1.000000 0.000000
516	refine: False False
517
518	Background function: chebyschev Refine? True
519	Coefficients: 105.798 -3.851 2.666
520
521	Histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 histogram Id: 2
522	---------------------------------------------------------------------------------------------------------------------------------------
523	Instrument type: Debye-Scherrer
524	Histogram limits: 2.00 deg to 10.59 deg
525
526	Sample Parameters:
527	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
528	name : Scale Absorption DisplaceX DisplaceY
529	value : 1.0000 0.0000 0.0000 0.0000
530	refine: False False False False
531
532	Instrument Parameters:
533	name : Azimuth Lam Polariz. SH/L U V W X
534	value : 20.172452 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
535	refine: False False False False False False False
536
537
538	name : Y Zero
539	value : 1.000000 0.000000
540	refine: False False
541
542	Background function: chebyschev Refine? True
543	Coefficients: 105.401 -2.979 1.344
544
545	Histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 histogram Id: 3
546	---------------------------------------------------------------------------------------------------------------------------------------
547	Instrument type: Debye-Scherrer
548	Histogram limits: 2.00 deg to 10.59 deg
549
550	Sample Parameters:
551	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
552	name : Scale Absorption DisplaceX DisplaceY
553	value : 1.0000 0.0000 0.0000 0.0000
554	refine: False False False False
555
556	Instrument Parameters:
557	name : Azimuth Lam Polariz. SH/L U V W X
558	value : 30.083774 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
559	refine: False False False False False False False
560
561
562	name : Y Zero
563	value : 1.000000 0.000000
564	refine: False False
565
566	Background function: chebyschev Refine? True
567	Coefficients: 104.447 -6.208 -0.793
568
569	Histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 histogram Id: 4
570	---------------------------------------------------------------------------------------------------------------------------------------
571	Instrument type: Debye-Scherrer
572	Histogram limits: 2.00 deg to 10.59 deg
573
574	Sample Parameters:
575	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
576	name : Scale Absorption DisplaceX DisplaceY
577	value : 1.0000 0.0000 0.0000 0.0000
578	refine: False False False False
579
580	Instrument Parameters:
581	name : Azimuth Lam Polariz. SH/L U V W X
582	value : 40.025605 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
583	refine: False False False False False False False
584
585
586	name : Y Zero
587	value : 1.000000 0.000000
588	refine: False False
589
590	Background function: chebyschev Refine? True
591	Coefficients: 98.900 -7.281 3.121
592
593	Histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 histogram Id: 5
594	---------------------------------------------------------------------------------------------------------------------------------------
595	Instrument type: Debye-Scherrer
596	Histogram limits: 2.00 deg to 10.59 deg
597
598	Sample Parameters:
599	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
600	name : Scale Absorption DisplaceX DisplaceY
601	value : 1.0000 0.0000 0.0000 0.0000
602	refine: False False False False
603
604	Instrument Parameters:
605	name : Azimuth Lam Polariz. SH/L U V W X
606	value : 49.974395 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
607	refine: False False False False False False False
608
609
610	name : Y Zero
611	value : 1.000000 0.000000
612	refine: False False
613
614	Background function: chebyschev Refine? True
615	Coefficients: 97.702 -7.689 3.627
616
617	Histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 histogram Id: 6
618	---------------------------------------------------------------------------------------------------------------------------------------
619	Instrument type: Debye-Scherrer
620	Histogram limits: 2.00 deg to 10.59 deg
621
622	Sample Parameters:
623	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
624	name : Scale Absorption DisplaceX DisplaceY
625	value : 1.0000 0.0000 0.0000 0.0000
626	refine: False False False False
627
628	Instrument Parameters:
629	name : Azimuth Lam Polariz. SH/L U V W X
630	value : 59.916226 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
631	refine: False False False False False False False
632
633
634	name : Y Zero
635	value : 1.000000 0.000000
636	refine: False False
637
638	Background function: chebyschev Refine? True
639	Coefficients: 96.122 -9.140 2.732
640
641	Histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 histogram Id: 7
642	---------------------------------------------------------------------------------------------------------------------------------------
643	Instrument type: Debye-Scherrer
644	Histogram limits: 2.00 deg to 10.59 deg
645
646	Sample Parameters:
647	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
648	name : Scale Absorption DisplaceX DisplaceY
649	value : 1.0000 0.0000 0.0000 0.0000
650	refine: False False False False
651
652	Instrument Parameters:
653	name : Azimuth Lam Polariz. SH/L U V W X
654	value : 69.827548 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
655	refine: False False False False False False False
656
657
658	name : Y Zero
659	value : 1.000000 0.000000
660	refine: False False
661
662	Background function: chebyschev Refine? True
663	Coefficients: 97.528 -5.744 -2.708
664
665	Histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 histogram Id: 8
666	---------------------------------------------------------------------------------------------------------------------------------------
667	Instrument type: Debye-Scherrer
668	Histogram limits: 2.00 deg to 10.59 deg
669
670	Sample Parameters:
671	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
672	name : Scale Absorption DisplaceX DisplaceY
673	value : 1.0000 0.0000 0.0000 0.0000
674	refine: False False False False
675
676	Instrument Parameters:
677	name : Azimuth Lam Polariz. SH/L U V W X
678	value : 79.608347 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
679	refine: False False False False False False False
680
681
682	name : Y Zero
683	value : 1.000000 0.000000
684	refine: False False
685
686	Background function: chebyschev Refine? True
687	Coefficients: 100.776 -6.923 -16.451
688
689	Histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 histogram Id: 9
690	---------------------------------------------------------------------------------------------------------------------------------------
691	Instrument type: Debye-Scherrer
692	Histogram limits: 2.00 deg to 10.59 deg
693
694	Sample Parameters:
695	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
696	name : Scale Absorption DisplaceX DisplaceY
697	value : 1.0000 0.0000 0.0000 0.0000
698	refine: False False False False
699
700	Instrument Parameters:
701	name : Azimuth Lam Polariz. SH/L U V W X
702	value : 87.114226 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
703	refine: False False False False False False False
704
705
706	name : Y Zero
707	value : 1.000000 0.000000
708	refine: False False
709
710	Background function: chebyschev Refine? True
711	Coefficients: 100.504 -8.653 -19.886
712
713	Refinement results:
714	---------------------------------------------------------------------------------------------------------------------------------------
715	Number of function calls: 7 No. of observations: 14990 No. of parameters: 169 User rejected: 0 Sp. gp. extinct: 0
716	Refinement time = 50.934s, 12.734s/cycle, for 4 cycles
717	wR = 6.84%, chi**2 = 9676.16, GOF = 0.81
718
719	Phases:
720	Result for phase: B2
721
722	Atoms:
723	name x y z frac Uiso U11 U22 U33 U12 U13 U23
724	---------------------------------------------------------------------------------------------------------------------------------------
725	Ni(1) Ni:
726	values: 0.00000 0.00000 0.00000 1.000 0.03568
727	sig : 0.00123
728	Ti(2) Ti:
729	values: 0.50000 0.50000 0.50000 1.000 0.01303
730	sig : 0.00105
731
732	Spherical harmonics texture: Order:12
733	names : omega chi phi
734	values: 0.000 0.000 0.000
735	esds :
736
737	Texture coefficients:
738	names : C(4,0,1) C(12,0,1) C(12,0,2) C(10,0,1) C(8,0,1) C(6,0,1)
739	values: -3.265 -0.547 0.895 2.204 1.667 -3.395
740	esds : 0.030 0.060 0.075 0.088 0.031 0.030
741	Result for phase: B19'
742
743	Atoms:
744	name x y z frac Uiso U11 U22 U33 U12 U13 U23
745	---------------------------------------------------------------------------------------------------------------------------------------
746	Ti(1) Ti:
747	values: 0.57855 0.28353 0.25000 1.000 0.00636
748	sig : 0.00055 0.00030 0.00060
749	Ni(2) Ni:
750	values: 0.96826 0.82065 0.25000 1.000 0.00935
751	sig : 0.00050 0.00018 0.00046
752
753	Spherical harmonics texture: Order:10
754	names : omega chi phi
755	values: 0.000 0.000 0.000
756	esds :
757
758	Texture coefficients:
759	names : C(8,0,-2) C(6,0,2) C(4,0,2) C(8,0,-6) C(6,0,6) C(8,0,-4) C(8,0,8) C(8,0,-8) C(4,0,-2) C(4,0,-4)
760	values: 0.882 -0.953 2.075 -1.102 -0.823 -0.733 -1.358 -0.215 0.160 -0.924
761	esds : 0.064 0.051 0.043 0.068 0.063 0.067 0.069 0.055 0.023 0.030
762	names : C(6,0,-6) C(10,0,-4) C(2,0,0) C(6,0,0) C(10,0,-6) C(10,0,-8) C(10,0,6) C(2,0,-2) C(10,0,4) C(10,0,2)
763	values: 2.166 1.401 -2.280 -1.983 0.746 -0.111 -0.440 -0.408 -0.681 -0.884
764	esds : 0.061 0.107 0.013 0.021 0.117 0.056 0.118 0.011 0.064 0.126
765	names : C(10,0,8) C(2,0,2) C(6,0,4) C(4,0,4) C(6,0,-4) C(6,0,-2) C(4,0,0) C(8,0,2) C(10,0,10) C(10,0,0)
766	values: -1.074 -2.329 -1.379 1.615 0.244 -0.386 2.517 1.624 -0.362 -0.885
767	esds : 0.072 0.022 0.029 0.026 0.042 0.031 0.017 0.083 0.099 0.026
768	names : C(8,0,0) C(10,0,-10) C(8,0,6) C(8,0,4) C(10,0,-2)
769	values: 1.537 -0.622 0.455 0.400 0.793
770	esds : 0.029 0.127 0.073 0.057 0.092
771
772	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
773	----------------------------------------------------------------------------------------------------------------------------------
774	Final refinement RF, RF^2 = 7.06%, 5.50% on 9 reflections
775	Bragg intensity sum = 2.9e+04
776	Phase fraction : 0.08845, sig 0.00083 Weight fraction : 0.30799, sig 0.00289
777
778	Mustrain model: isotropic equatorial: 14173.5, sig: 181.6 LG mix coeff.: 1.0000
779
780	Hydrostatic/elastic strain:
781	name : D11 eA
782	value : 0.001563 0
783	sig : 7.99e-06
784
785	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
786	----------------------------------------------------------------------------------------------------------------------------------
787	Final refinement RF, RF^2 = 4.29%, 6.27% on 9 reflections
788	Bragg intensity sum = 1.74e+04
789	Phase fraction : 0.08015, sig 0.00098 Weight fraction : 0.33453, sig 0.00410
790
791	Mustrain model: isotropic equatorial: 13825.9, sig: 249.2 LG mix coeff.: 1.0000
792
793	Hydrostatic/elastic strain:
794	name : D11 eA
795	value : 0.001446 0
796	sig : 1.053e-05
797
798	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
799	----------------------------------------------------------------------------------------------------------------------------------
800	Final refinement RF, RF^2 = 5.90%, 10.43% on 9 reflections
801	Bragg intensity sum = 1.03e+04
802	Phase fraction : 0.10413, sig 0.00263 Weight fraction : 0.43580, sig 0.01103
803
804	Mustrain model: isotropic equatorial: 18149.0, sig: 553.7 LG mix coeff.: 1.0000
805
806	Hydrostatic/elastic strain:
807	name : D11 eA
808	value : 0.00125 0
809	sig : 2.093e-05
810
811	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
812	----------------------------------------------------------------------------------------------------------------------------------
813	Final refinement RF, RF^2 = 7.67%, 11.09% on 9 reflections
814	Bragg intensity sum = 1.02e+04
815	Phase fraction : 0.08272, sig 0.00204 Weight fraction : 0.36252, sig 0.00895
816
817	Mustrain model: isotropic equatorial: 17350.4, sig: 551.6 LG mix coeff.: 1.0000
818
819	Hydrostatic/elastic strain:
820	name : D11 eA
821	value : 0.0009333 0
822	sig : 2.087e-05
823
824	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
825	----------------------------------------------------------------------------------------------------------------------------------
826	Final refinement RF, RF^2 = 2.60%, 4.18% on 9 reflections
827	Bragg intensity sum = 1.59e+04
828	Phase fraction : 0.09155, sig 0.00177 Weight fraction : 0.37142, sig 0.00719
829
830	Mustrain model: isotropic equatorial: 17839.0, sig: 399.6 LG mix coeff.: 1.0000
831
832	Hydrostatic/elastic strain:
833	name : D11 eA
834	value : 0.0004833 0
835	sig : 1.535e-05
836
837	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
838	----------------------------------------------------------------------------------------------------------------------------------
839	Final refinement RF, RF^2 = 3.85%, 6.43% on 9 reflections
840	Bragg intensity sum = 2.04e+04
841	Phase fraction : 0.08247, sig 0.00089 Weight fraction : 0.35395, sig 0.00381
842
843	Mustrain model: isotropic equatorial: 14119.5, sig: 234.2 LG mix coeff.: 1.0000
844
845	Hydrostatic/elastic strain:
846	name : D11 eA
847	value : -0.0001464 0
848	sig : 9.717e-06
849
850	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
851	----------------------------------------------------------------------------------------------------------------------------------
852	Final refinement RF, RF^2 = 5.81%, 6.28% on 9 reflections
853	Bragg intensity sum = 1.77e+04
854	Phase fraction : 0.06727, sig 0.00081 Weight fraction : 0.31234, sig 0.00375
855
856	Mustrain model: isotropic equatorial: 12039.6, sig: 205.8 LG mix coeff.: 1.0000
857
858	Hydrostatic/elastic strain:
859	name : D11 eA
860	value : -0.0003957 0
861	sig : 8.783e-06
862
863	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
864	----------------------------------------------------------------------------------------------------------------------------------
865	Final refinement RF, RF^2 = 15.47%, 36.79% on 9 reflections
866	Bragg intensity sum = 1.35e+04
867	Phase fraction : 0.08527, sig 0.00155 Weight fraction : 0.45017, sig 0.00820
868
869	Mustrain model: isotropic equatorial: 12202.7, sig: 246.8 LG mix coeff.: 1.0000
870
871	Hydrostatic/elastic strain:
872	name : D11 eA
873	value : -0.0005261 0
874	sig : 1.029e-05
875
876	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
877	----------------------------------------------------------------------------------------------------------------------------------
878	Final refinement RF, RF^2 = 21.11%, 34.95% on 9 reflections
879	Bragg intensity sum = 1.01e+04
880	Phase fraction : 0.08030, sig 0.00193 Weight fraction : 0.40519, sig 0.00972
881
882	Mustrain model: isotropic equatorial: 12969.1, sig: 321.2 LG mix coeff.: 1.0000
883
884	Hydrostatic/elastic strain:
885	name : D11 eA
886	value : -0.0008452 0
887	sig : 1.308e-05
888
889	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
890	----------------------------------------------------------------------------------------------------------------------------------
891	Final refinement RF, RF^2 = 8.88%, 10.92% on 9 reflections
892	Bragg intensity sum = 1.16e+04
893	Phase fraction : 0.07094, sig 0.00185 Weight fraction : 0.32597, sig 0.00849
894
895	Mustrain model: isotropic equatorial: 12480.5, sig: 290.0 LG mix coeff.: 1.0000
896
897	Hydrostatic/elastic strain:
898	name : D11 eA
899	value : -0.0009666 0
900	sig : 1.158e-05
901
902	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
903	----------------------------------------------------------------------------------------------------------------------------------
904	Final refinement RF, RF^2 = 11.06%, 37.68% on 74 reflections
905	Bragg intensity sum = 5.7e+04
906	Phase fraction : 0.09937, sig 0.00080 Weight fraction : 0.69201, sig 0.00558
907
908	Mustrain model: isotropic equatorial: 22445.2, sig: 248.6 LG mix coeff.: 1.0000
909
910	Hydrostatic/elastic strain:
911	name : D11 D22 D33 D12
912	value : 0.0003769 -0.001718 3.315e-05 0.001105
913	sig : 5.59e-05 4.761e-05 8.262e-06 7.363e-05
914
915	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
916	----------------------------------------------------------------------------------------------------------------------------------
917	Final refinement RF, RF^2 = 11.64%, 17.41% on 74 reflections
918	Bragg intensity sum = 4.09e+04
919	Phase fraction : 0.07972, sig 0.00070 Weight fraction : 0.66547, sig 0.00582
920
921	Mustrain model: isotropic equatorial: 23090.0, sig: 312.8 LG mix coeff.: 1.0000
922
923	Hydrostatic/elastic strain:
924	name : D11 D22 D33 D12
925	value : -3.813e-05 -0.0002057 -7.215e-05 -4.041e-05
926	sig : 7.318e-05 9.374e-05 1.166e-05 8.059e-05
927
928	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
929	----------------------------------------------------------------------------------------------------------------------------------
930	Final refinement RF, RF^2 = 12.54%, 19.80% on 74 reflections
931	Bragg intensity sum = 2.76e+04
932	Phase fraction : 0.06741, sig 0.00100 Weight fraction : 0.56420, sig 0.00838
933
934	Mustrain model: isotropic equatorial: 24057.8, sig: 501.2 LG mix coeff.: 1.0000
935
936	Hydrostatic/elastic strain:
937	name : D11 D22 D33 D12
938	value : -0.0001988 0.0001 -0.0001107 -0.0002891
939	sig : 6.545e-05 6.01e-05 3.313e-05 5.156e-05
940
941	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
942	----------------------------------------------------------------------------------------------------------------------------------
943	Final refinement RF, RF^2 = 10.63%, 38.43% on 74 reflections
944	Bragg intensity sum = 3.02e+04
945	Phase fraction : 0.07273, sig 0.00099 Weight fraction : 0.63748, sig 0.00872
946
947	Mustrain model: isotropic equatorial: 23903.9, sig: 456.8 LG mix coeff.: 1.0000
948
949	Hydrostatic/elastic strain:
950	name : D11 D22 D33 D12
951	value : -1.158e-05 0.0002189 2.308e-05 -0.0003703
952	sig : 6.696e-05 5.179e-05 5.177e-05 5.488e-05
953
954	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
955	----------------------------------------------------------------------------------------------------------------------------------
956	Final refinement RF, RF^2 = 6.21%, 8.64% on 74 reflections
957	Bragg intensity sum = 4.03e+04
958	Phase fraction : 0.07746, sig 0.00082 Weight fraction : 0.62858, sig 0.00668
959
960	Mustrain model: isotropic equatorial: 20849.6, sig: 313.5 LG mix coeff.: 1.0000
961
962	Hydrostatic/elastic strain:
963	name : D11 D22 D33 D12
964	value : 0.0004877 0.0001641 -0.0002476 0.0002298
965	sig : 7.24e-05 2.816e-05 4.012e-05 6.36e-05
966
967	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
968	----------------------------------------------------------------------------------------------------------------------------------
969	Final refinement RF, RF^2 = 8.43%, 19.18% on 74 reflections
970	Bragg intensity sum = 4.48e+04
971	Phase fraction : 0.07527, sig 0.00072 Weight fraction : 0.64605, sig 0.00617
972
973	Mustrain model: isotropic equatorial: 20494.3, sig: 264.5 LG mix coeff.: 1.0000
974
975	Hydrostatic/elastic strain:
976	name : D11 D22 D33 D12
977	value : 0.0007744 0.0001117 -0.0005705 0.0007688
978	sig : 7.918e-05 1.203e-05 3.654e-05 5.942e-05
979
980	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
981	----------------------------------------------------------------------------------------------------------------------------------
982	Final refinement RF, RF^2 = 11.74%, 40.73% on 74 reflections
983	Bragg intensity sum = 4.35e+04
984	Phase fraction : 0.07405, sig 0.00067 Weight fraction : 0.68766, sig 0.00618
985
986	Mustrain model: isotropic equatorial: 20145.4, sig: 257.8 LG mix coeff.: 1.0000
987
988	Hydrostatic/elastic strain:
989	name : D11 D22 D33 D12
990	value : 0.000387 4.032e-05 -0.0006929 0.0003389
991	sig : 0.0001004 7.933e-06 4.189e-05 7.354e-05
992
993	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
994	----------------------------------------------------------------------------------------------------------------------------------
995	Final refinement RF, RF^2 = 18.74%, 36.73% on 74 reflections
996	Bragg intensity sum = 2.98e+04
997	Phase fraction : 0.05208, sig 0.00059 Weight fraction : 0.54983, sig 0.00619
998
999	Mustrain model: isotropic equatorial: 19417.5, sig: 312.2 LG mix coeff.: 1.0000
1000
1001	Hydrostatic/elastic strain:
1002	name : D11 D22 D33 D12
1003	value : 0.002031 2.045e-05 -0.001184 0.001193
1004	sig : 0.0001131 6.996e-06 6.488e-05 7.932e-05
1005
1006	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
1007	----------------------------------------------------------------------------------------------------------------------------------
1008	Final refinement RF, RF^2 = 26.66%, 56.40% on 74 reflections
1009	Bragg intensity sum = 3.55e+04
1010	Phase fraction : 0.05894, sig 0.00063 Weight fraction : 0.59481, sig 0.00631
1011
1012	Mustrain model: isotropic equatorial: 19301.2, sig: 239.6 LG mix coeff.: 1.0000
1013
1014	Hydrostatic/elastic strain:
1015	name : D11 D22 D33 D12
1016	value : 0.002247 -4.261e-05 -0.0006704 0.001137
1017	sig : 0.0001439 5.199e-06 0.0001 6.169e-05
1018
1019	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
1020	----------------------------------------------------------------------------------------------------------------------------------
1021	Final refinement RF, RF^2 = 31.29%, 95.87% on 74 reflections
1022	Bragg intensity sum = 4.65e+04
1023	Phase fraction : 0.07335, sig 0.00086 Weight fraction : 0.67403, sig 0.00793
1024
1025	Mustrain model: isotropic equatorial: 20615.0, sig: 214.8 LG mix coeff.: 1.0000
1026
1027	Hydrostatic/elastic strain:
1028	name : D11 D22 D33 D12
1029	value : 0.0008137 -4.433e-05 0.001271 0.0009909
1030	sig : 7.012e-05 4.344e-06 9.75e-05 3.577e-05
1031
1032	Histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 histogram Id: 0
1033	---------------------------------------------------------------------------------------------------------------------------------------
1034	PWDR histogram weight factor = 1.000
1035	Final refinement wR = 7.67% on 1499 observations in this histogram
1036	Other residuals: R = 5.28%, Rb = 7.38%, wRb = 10.05% wRmin = 7.80%
1037	Instrument type: Debye-Scherrer
1038
1039	Resonant form factors:
1040	Element: Ni Ti
1041	f' : 0.021 0.002
1042	f" : 0.077 0.027
1043
1044	Background function: chebyschev
1045	value : 103.2 -3.643 8.145
1046	sig : 0.4316 0.4194 0.8174
1047	Background sums: empirical 1.59e+05, Debye 0, peaks 0, Total 1.59e+05
1048
1049	Histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 histogram Id: 1
1050	---------------------------------------------------------------------------------------------------------------------------------------
1051	PWDR histogram weight factor = 1.000
1052	Final refinement wR = 5.35% on 1499 observations in this histogram
1053	Other residuals: R = 3.70%, Rb = 5.36%, wRb = 7.01% wRmin = 8.28%
1054	Instrument type: Debye-Scherrer
1055
1056	Resonant form factors:
1057	Element: Ni Ti
1058	f' : 0.021 0.002
1059	f" : 0.077 0.027
1060
1061	Background function: chebyschev
1062	value : 105.8 -3.841 2.66
1063	sig : 0.4075 0.4016 0.7852
1064	Background sums: empirical 1.6e+05, Debye 0, peaks 0, Total 1.6e+05
1065
1066	Histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 histogram Id: 2
1067	---------------------------------------------------------------------------------------------------------------------------------------
1068	PWDR histogram weight factor = 1.000
1069	Final refinement wR = 6.38% on 1499 observations in this histogram
1070	Other residuals: R = 4.33%, Rb = 7.03%, wRb = 10.30% wRmin = 8.72%
1071	Instrument type: Debye-Scherrer
1072
1073	Resonant form factors:
1074	Element: Ni Ti
1075	f' : 0.021 0.002
1076	f" : 0.077 0.027
1077
1078	Background function: chebyschev
1079	value : 105.2 -2.952 1.531
1080	sig : 0.4548 0.3973 0.8114
1081	Background sums: empirical 1.59e+05, Debye 0, peaks 0, Total 1.59e+05
1082
1083	Histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 histogram Id: 3
1084	---------------------------------------------------------------------------------------------------------------------------------------
1085	PWDR histogram weight factor = 1.000
1086	Final refinement wR = 7.24% on 1499 observations in this histogram
1087	Other residuals: R = 5.10%, Rb = 8.22%, wRb = 11.54% wRmin = 8.71%
1088	Instrument type: Debye-Scherrer
1089
1090	Resonant form factors:
1091	Element: Ni Ti
1092	f' : 0.021 0.002
1093	f" : 0.077 0.027
1094
1095	Background function: chebyschev
1096	value : 104.4 -6.159 -0.787
1097	sig : 0.4698 0.3973 0.8227
1098	Background sums: empirical 1.56e+05, Debye 0, peaks 0, Total 1.56e+05
1099
1100	Histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 histogram Id: 4
1101	---------------------------------------------------------------------------------------------------------------------------------------
1102	PWDR histogram weight factor = 1.000
1103	Final refinement wR = 6.27% on 1499 observations in this histogram
1104	Other residuals: R = 4.50%, Rb = 6.11%, wRb = 8.22% wRmin = 8.51%
1105	Instrument type: Debye-Scherrer
1106
1107	Resonant form factors:
1108	Element: Ni Ti
1109	f' : 0.021 0.002
1110	f" : 0.077 0.027
1111
1112	Background function: chebyschev
1113	value : 98.92 -7.234 3.065
1114	sig : 0.4451 0.3989 0.8065
1115	Background sums: empirical 1.5e+05, Debye 0, peaks 0, Total 1.5e+05
1116
1117	Histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 histogram Id: 5
1118	---------------------------------------------------------------------------------------------------------------------------------------
1119	PWDR histogram weight factor = 1.000
1120	Final refinement wR = 6.30% on 1499 observations in this histogram
1121	Other residuals: R = 4.65%, Rb = 5.84%, wRb = 7.41% wRmin = 8.36%
1122	Instrument type: Debye-Scherrer
1123
1124	Resonant form factors:
1125	Element: Ni Ti
1126	f' : 0.021 0.002
1127	f" : 0.077 0.027
1128
1129	Background function: chebyschev
1130	value : 97.63 -7.708 3.673
1131	sig : 0.43 0.3994 0.7939
1132	Background sums: empirical 1.48e+05, Debye 0, peaks 0, Total 1.48e+05
1133
1134	Histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 histogram Id: 6
1135	---------------------------------------------------------------------------------------------------------------------------------------
1136	PWDR histogram weight factor = 1.000
1137	Final refinement wR = 7.82% on 1499 observations in this histogram
1138	Other residuals: R = 5.33%, Rb = 7.76%, wRb = 10.71% wRmin = 8.49%
1139	Instrument type: Debye-Scherrer
1140
1141	Resonant form factors:
1142	Element: Ni Ti
1143	f' : 0.021 0.002
1144	f" : 0.077 0.027
1145
1146	Background function: chebyschev
1147	value : 95.96 -9.176 2.967
1148	sig : 0.4122 0.4001 0.7707
1149	Background sums: empirical 1.45e+05, Debye 0, peaks 0, Total 1.45e+05
1150
1151	Histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 histogram Id: 7
1152	---------------------------------------------------------------------------------------------------------------------------------------
1153	PWDR histogram weight factor = 1.000
1154	Final refinement wR = 6.70% on 1499 observations in this histogram
1155	Other residuals: R = 4.72%, Rb = 5.45%, wRb = 7.01% wRmin = 8.91%
1156	Instrument type: Debye-Scherrer
1157
1158	Resonant form factors:
1159	Element: Ni Ti
1160	f' : 0.021 0.002
1161	f" : 0.077 0.027
1162
1163	Background function: chebyschev
1164	value : 97.52 -5.75 -2.665
1165	sig : 0.4047 0.3841 0.7548
1166	Background sums: empirical 1.45e+05, Debye 0, peaks 0, Total 1.45e+05
1167
1168	Histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 histogram Id: 8
1169	---------------------------------------------------------------------------------------------------------------------------------------
1170	PWDR histogram weight factor = 1.000
1171	Final refinement wR = 6.73% on 1499 observations in this histogram
1172	Other residuals: R = 5.35%, Rb = 5.83%, wRb = 7.12% wRmin = 8.90%
1173	Instrument type: Debye-Scherrer
1174
1175	Resonant form factors:
1176	Element: Ni Ti
1177	f' : 0.021 0.002
1178	f" : 0.077 0.027
1179
1180	Background function: chebyschev
1181	value : 100.8 -6.874 -16.51
1182	sig : 0.3975 0.3749 0.7456
1183	Background sums: empirical 1.43e+05, Debye 0, peaks 0, Total 1.43e+05
1184
1185	Histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 histogram Id: 9
1186	---------------------------------------------------------------------------------------------------------------------------------------
1187	PWDR histogram weight factor = 1.000
1188	Final refinement wR = 7.49% on 1499 observations in this histogram
1189	Other residuals: R = 5.73%, Rb = 7.21%, wRb = 8.85% wRmin = 8.66%
1190	Instrument type: Debye-Scherrer
1191
1192	Resonant form factors:
1193	Element: Ni Ti
1194	f' : 0.021 0.002
1195	f" : 0.077 0.027
1196
1197	Background function: chebyschev
1198	value : 100.5 -8.483 -20
1199	sig : 0.4297 0.3935 0.78
1200	Background sums: empirical 1.41e+05, Debye 0, peaks 0, Total 1.41e+05

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