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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 0.00500
71	Ti(2) Ti U 0.50000 0.50000 0.50000 1.000 m3m 1 I 0.00500
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: -3.1332 -0.6164 0.3840 1.9348 1.7563 -2.9351
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 0.57870 0.28410 0.25000 1.000 m(z) 2 I 0.00500
115	Ni(2) Ni XU 0.97000 0.82090 0.25000 1.000 m(z) 2 I 0.00500
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: 0.6955 -0.4295 2.1752 -0.6469 -1.1139 -0.3051 -1.3484 -0.3992 0.2306 -1.0941
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: 2.0310 1.2904 -2.2727 -2.0024 0.6991 0.2139 -0.2813 -0.3906 -0.9887 -1.6070
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: -0.4303 -2.3774 -1.2995 1.6623 0.5797 -0.1196 2.5458 1.6389 -0.4724 -0.9462
130	names : C(8,0,0) C(10,0,-10) C(8,0,6) C(8,0,4) C(10,0,-2)
131	values: 1.5712 -0.0804 0.1370 0.7382 0.6028
132
133	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
134	---------------------------------------------------------------------------------------------------------------------------------------
135	Phase fraction : 0.0755 Refine? True
136	Extinction coeff: 0.0000 Refine? False
137
138	Spherical harmonics preferred orientation: Order:0 Refine? False
139	names :
140	values:
141	Penalty hkl list: [] tolerance: 0.10
142
143	Size model : isotropic equatorial: 1.00000 Refine? False
144	LG mixing coeff.: 1.0000 Refine? False
145
146	Mustrain model: isotropic equatorial: 15478.6 Refine? False
147	LG mixing coeff.: 1.0000 Refine? False
148
149	Hydrostatic/elastic strain:
150	names : D11 eA
151	values: 0.001528 0
152	refine: False False
153
154	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
155	---------------------------------------------------------------------------------------------------------------------------------------
156	Phase fraction : 0.0631 Refine? True
157	Extinction coeff: 0.0000 Refine? False
158
159	Spherical harmonics preferred orientation: Order:0 Refine? False
160	names :
161	values:
162	Penalty hkl list: [] tolerance: 0.10
163
164	Size model : isotropic equatorial: 1.00000 Refine? False
165	LG mixing coeff.: 1.0000 Refine? False
166
167	Mustrain model: isotropic equatorial: 13667.6 Refine? False
168	LG mixing coeff.: 1.0000 Refine? False
169
170	Hydrostatic/elastic strain:
171	names : D11 eA
172	values: 0.001426 0
173	refine: False False
174
175	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
176	---------------------------------------------------------------------------------------------------------------------------------------
177	Phase fraction : 0.0653 Refine? True
178	Extinction coeff: 0.0000 Refine? False
179
180	Spherical harmonics preferred orientation: Order:0 Refine? False
181	names :
182	values:
183	Penalty hkl list: [] tolerance: 0.10
184
185	Size model : isotropic equatorial: 1.00000 Refine? False
186	LG mixing coeff.: 1.0000 Refine? False
187
188	Mustrain model: isotropic equatorial: 16292.7 Refine? False
189	LG mixing coeff.: 1.0000 Refine? False
190
191	Hydrostatic/elastic strain:
192	names : D11 eA
193	values: 0.001204 0
194	refine: False False
195
196	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
197	---------------------------------------------------------------------------------------------------------------------------------------
198	Phase fraction : 0.0565 Refine? True
199	Extinction coeff: 0.0000 Refine? False
200
201	Spherical harmonics preferred orientation: Order:0 Refine? False
202	names :
203	values:
204	Penalty hkl list: [] tolerance: 0.10
205
206	Size model : isotropic equatorial: 1.00000 Refine? False
207	LG mixing coeff.: 1.0000 Refine? False
208
209	Mustrain model: isotropic equatorial: 16171.3 Refine? False
210	LG mixing coeff.: 1.0000 Refine? False
211
212	Hydrostatic/elastic strain:
213	names : D11 eA
214	values: 0.0008986 0
215	refine: False False
216
217	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
218	---------------------------------------------------------------------------------------------------------------------------------------
219	Phase fraction : 0.0646 Refine? True
220	Extinction coeff: 0.0000 Refine? False
221
222	Spherical harmonics preferred orientation: Order:0 Refine? False
223	names :
224	values:
225	Penalty hkl list: [] tolerance: 0.10
226
227	Size model : isotropic equatorial: 1.00000 Refine? False
228	LG mixing coeff.: 1.0000 Refine? False
229
230	Mustrain model: isotropic equatorial: 17374.4 Refine? False
231	LG mixing coeff.: 1.0000 Refine? False
232
233	Hydrostatic/elastic strain:
234	names : D11 eA
235	values: 0.0004743 0
236	refine: False False
237
238	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
239	---------------------------------------------------------------------------------------------------------------------------------------
240	Phase fraction : 0.0683 Refine? True
241	Extinction coeff: 0.0000 Refine? False
242
243	Spherical harmonics preferred orientation: Order:0 Refine? False
244	names :
245	values:
246	Penalty hkl list: [] tolerance: 0.10
247
248	Size model : isotropic equatorial: 1.00000 Refine? False
249	LG mixing coeff.: 1.0000 Refine? False
250
251	Mustrain model: isotropic equatorial: 14138.4 Refine? False
252	LG mixing coeff.: 1.0000 Refine? False
253
254	Hydrostatic/elastic strain:
255	names : D11 eA
256	values: -0.0001589 0
257	refine: False False
258
259	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
260	---------------------------------------------------------------------------------------------------------------------------------------
261	Phase fraction : 0.0592 Refine? True
262	Extinction coeff: 0.0000 Refine? False
263
264	Spherical harmonics preferred orientation: Order:0 Refine? False
265	names :
266	values:
267	Penalty hkl list: [] tolerance: 0.10
268
269	Size model : isotropic equatorial: 1.00000 Refine? False
270	LG mixing coeff.: 1.0000 Refine? False
271
272	Mustrain model: isotropic equatorial: 12104.4 Refine? False
273	LG mixing coeff.: 1.0000 Refine? False
274
275	Hydrostatic/elastic strain:
276	names : D11 eA
277	values: -0.0004058 0
278	refine: False False
279
280	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
281	---------------------------------------------------------------------------------------------------------------------------------------
282	Phase fraction : 0.0583 Refine? True
283	Extinction coeff: 0.0000 Refine? False
284
285	Spherical harmonics preferred orientation: Order:0 Refine? False
286	names :
287	values:
288	Penalty hkl list: [] tolerance: 0.10
289
290	Size model : isotropic equatorial: 1.00000 Refine? False
291	LG mixing coeff.: 1.0000 Refine? False
292
293	Mustrain model: isotropic equatorial: 11772.7 Refine? False
294	LG mixing coeff.: 1.0000 Refine? False
295
296	Hydrostatic/elastic strain:
297	names : D11 eA
298	values: -0.0005262 0
299	refine: False False
300
301	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
302	---------------------------------------------------------------------------------------------------------------------------------------
303	Phase fraction : 0.0518 Refine? True
304	Extinction coeff: 0.0000 Refine? False
305
306	Spherical harmonics preferred orientation: Order:0 Refine? False
307	names :
308	values:
309	Penalty hkl list: [] tolerance: 0.10
310
311	Size model : isotropic equatorial: 1.00000 Refine? False
312	LG mixing coeff.: 1.0000 Refine? False
313
314	Mustrain model: isotropic equatorial: 13708.4 Refine? False
315	LG mixing coeff.: 1.0000 Refine? False
316
317	Hydrostatic/elastic strain:
318	names : D11 eA
319	values: -0.0008577 0
320	refine: False False
321
322	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
323	---------------------------------------------------------------------------------------------------------------------------------------
324	Phase fraction : 0.0546 Refine? True
325	Extinction coeff: 0.0000 Refine? False
326
327	Spherical harmonics preferred orientation: Order:0 Refine? False
328	names :
329	values:
330	Penalty hkl list: [] tolerance: 0.10
331
332	Size model : isotropic equatorial: 1.00000 Refine? False
333	LG mixing coeff.: 1.0000 Refine? False
334
335	Mustrain model: isotropic equatorial: 13900.0 Refine? False
336	LG mixing coeff.: 1.0000 Refine? False
337
338	Hydrostatic/elastic strain:
339	names : D11 eA
340	values: -0.0009898 0
341	refine: False False
342
343	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
344	---------------------------------------------------------------------------------------------------------------------------------------
345	Phase fraction : 0.0948 Refine? True
346	Extinction coeff: 0.0000 Refine? False
347
348	Spherical harmonics preferred orientation: Order:0 Refine? False
349	names :
350	values:
351	Penalty hkl list: [] tolerance: 0.10
352
353	Size model : isotropic equatorial: 1.00000 Refine? False
354	LG mixing coeff.: 1.0000 Refine? False
355
356	Mustrain model: isotropic equatorial: 24172.9 Refine? False
357	LG mixing coeff.: 1.0000 Refine? False
358
359	Hydrostatic/elastic strain:
360	names : D11 D22 D33 D12
361	values: 0.0001385 0.001226 2.721e-05 -0.001459
362	refine: False False False False
363
364	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
365	---------------------------------------------------------------------------------------------------------------------------------------
366	Phase fraction : 0.0776 Refine? True
367	Extinction coeff: 0.0000 Refine? False
368
369	Spherical harmonics preferred orientation: Order:0 Refine? False
370	names :
371	values:
372	Penalty hkl list: [] tolerance: 0.10
373
374	Size model : isotropic equatorial: 1.00000 Refine? False
375	LG mixing coeff.: 1.0000 Refine? False
376
377	Mustrain model: isotropic equatorial: 23460.4 Refine? False
378	LG mixing coeff.: 1.0000 Refine? False
379
380	Hydrostatic/elastic strain:
381	names : D11 D22 D33 D12
382	values: 2.502e-05 2.117e-06 -7.961e-05 -0.0003088
383	refine: False False False False
384
385	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
386	---------------------------------------------------------------------------------------------------------------------------------------
387	Phase fraction : 0.0661 Refine? True
388	Extinction coeff: 0.0000 Refine? False
389
390	Spherical harmonics preferred orientation: Order:0 Refine? False
391	names :
392	values:
393	Penalty hkl list: [] tolerance: 0.10
394
395	Size model : isotropic equatorial: 1.00000 Refine? False
396	LG mixing coeff.: 1.0000 Refine? False
397
398	Mustrain model: isotropic equatorial: 24113.8 Refine? False
399	LG mixing coeff.: 1.0000 Refine? False
400
401	Hydrostatic/elastic strain:
402	names : D11 D22 D33 D12
403	values: -0.0002607 0.0001027 -0.0001011 -0.0005012
404	refine: False False False False
405
406	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
407	---------------------------------------------------------------------------------------------------------------------------------------
408	Phase fraction : 0.0712 Refine? True
409	Extinction coeff: 0.0000 Refine? False
410
411	Spherical harmonics preferred orientation: Order:0 Refine? False
412	names :
413	values:
414	Penalty hkl list: [] tolerance: 0.10
415
416	Size model : isotropic equatorial: 1.00000 Refine? False
417	LG mixing coeff.: 1.0000 Refine? False
418
419	Mustrain model: isotropic equatorial: 24481.6 Refine? False
420	LG mixing coeff.: 1.0000 Refine? False
421
422	Hydrostatic/elastic strain:
423	names : D11 D22 D33 D12
424	values: -1.672e-05 0.0001436 7.468e-05 -0.0004195
425	refine: False False False False
426
427	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
428	---------------------------------------------------------------------------------------------------------------------------------------
429	Phase fraction : 0.0750 Refine? True
430	Extinction coeff: 0.0000 Refine? False
431
432	Spherical harmonics preferred orientation: Order:0 Refine? False
433	names :
434	values:
435	Penalty hkl list: [] tolerance: 0.10
436
437	Size model : isotropic equatorial: 1.00000 Refine? False
438	LG mixing coeff.: 1.0000 Refine? False
439
440	Mustrain model: isotropic equatorial: 20395.4 Refine? False
441	LG mixing coeff.: 1.0000 Refine? False
442
443	Hydrostatic/elastic strain:
444	names : D11 D22 D33 D12
445	values: -0.0003183 0.0001608 -0.0002878 -0.0006146
446	refine: False False False False
447
448	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
449	---------------------------------------------------------------------------------------------------------------------------------------
450	Phase fraction : 0.0734 Refine? True
451	Extinction coeff: 0.0000 Refine? False
452
453	Spherical harmonics preferred orientation: Order:0 Refine? False
454	names :
455	values:
456	Penalty hkl list: [] tolerance: 0.10
457
458	Size model : isotropic equatorial: 1.00000 Refine? False
459	LG mixing coeff.: 1.0000 Refine? False
460
461	Mustrain model: isotropic equatorial: 21174.2 Refine? False
462	LG mixing coeff.: 1.0000 Refine? False
463
464	Hydrostatic/elastic strain:
465	names : D11 D22 D33 D12
466	values: 0.0008127 0.0001071 -0.0005869 0.0007391
467	refine: False False False False
468
469	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
470	---------------------------------------------------------------------------------------------------------------------------------------
471	Phase fraction : 0.0712 Refine? True
472	Extinction coeff: 0.0000 Refine? False
473
474	Spherical harmonics preferred orientation: Order:0 Refine? False
475	names :
476	values:
477	Penalty hkl list: [] tolerance: 0.10
478
479	Size model : isotropic equatorial: 1.00000 Refine? False
480	LG mixing coeff.: 1.0000 Refine? False
481
482	Mustrain model: isotropic equatorial: 20685.6 Refine? False
483	LG mixing coeff.: 1.0000 Refine? False
484
485	Hydrostatic/elastic strain:
486	names : D11 D22 D33 D12
487	values: 0.0003639 3.401e-05 -0.0006163 0.0003321
488	refine: False False False False
489
490	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
491	---------------------------------------------------------------------------------------------------------------------------------------
492	Phase fraction : 0.0510 Refine? True
493	Extinction coeff: 0.0000 Refine? False
494
495	Spherical harmonics preferred orientation: Order:0 Refine? False
496	names :
497	values:
498	Penalty hkl list: [] tolerance: 0.10
499
500	Size model : isotropic equatorial: 1.00000 Refine? False
501	LG mixing coeff.: 1.0000 Refine? False
502
503	Mustrain model: isotropic equatorial: 20071.3 Refine? False
504	LG mixing coeff.: 1.0000 Refine? False
505
506	Hydrostatic/elastic strain:
507	names : D11 D22 D33 D12
508	values: 0.001048 1.583e-05 -0.001554 0.0002984
509	refine: False False False False
510
511	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
512	---------------------------------------------------------------------------------------------------------------------------------------
513	Phase fraction : 0.0572 Refine? True
514	Extinction coeff: 0.0000 Refine? False
515
516	Spherical harmonics preferred orientation: Order:0 Refine? False
517	names :
518	values:
519	Penalty hkl list: [] tolerance: 0.10
520
521	Size model : isotropic equatorial: 1.00000 Refine? False
522	LG mixing coeff.: 1.0000 Refine? False
523
524	Mustrain model: isotropic equatorial: 19634.5 Refine? False
525	LG mixing coeff.: 1.0000 Refine? False
526
527	Hydrostatic/elastic strain:
528	names : D11 D22 D33 D12
529	values: 0.001682 -4.649e-05 -0.0001091 0.0009768
530	refine: False False False False
531
532	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
533	---------------------------------------------------------------------------------------------------------------------------------------
534	Phase fraction : 0.0717 Refine? True
535	Extinction coeff: 0.0000 Refine? False
536
537	Spherical harmonics preferred orientation: Order:0 Refine? False
538	names :
539	values:
540	Penalty hkl list: [] tolerance: 0.10
541
542	Size model : isotropic equatorial: 1.00000 Refine? False
543	LG mixing coeff.: 1.0000 Refine? False
544
545	Mustrain model: isotropic equatorial: 20516.4 Refine? False
546	LG mixing coeff.: 1.0000 Refine? False
547
548	Hydrostatic/elastic strain:
549	names : D11 D22 D33 D12
550	values: 0.001284 -4.643e-05 0.001011 0.001186
551	refine: False False False False
552
553	Histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 histogram Id: 0
554	---------------------------------------------------------------------------------------------------------------------------------------
555	Instrument type: Debye-Scherrer
556	Histogram limits: 2.00 deg to 10.59 deg
557
558	Sample Parameters:
559	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
560	name : Scale Absorption DisplaceX DisplaceY
561	value : 1.0000 0.0000 0.0000 0.0000
562	refine: False False False False
563
564	Instrument Parameters:
565	name : Azimuth Lam Polariz. SH/L U V W X
566	value : 2.885774 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
567	refine: False False False False False False False
568
569
570	name : Y Zero
571	value : 1.000000 0.000000
572	refine: False False
573
574	Background function: chebyschev Refine? False
575	Coefficients: 100.884 -6.308 7.919
576
577	Histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 histogram Id: 1
578	---------------------------------------------------------------------------------------------------------------------------------------
579	Instrument type: Debye-Scherrer
580	Histogram limits: 2.00 deg to 10.59 deg
581
582	Sample Parameters:
583	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
584	name : Scale Absorption DisplaceX DisplaceY
585	value : 1.0000 0.0000 0.0000 0.0000
586	refine: False False False False
587
588	Instrument Parameters:
589	name : Azimuth Lam Polariz. SH/L U V W X
590	value : 10.391653 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
591	refine: False False False False False False False
592
593
594	name : Y Zero
595	value : 1.000000 0.000000
596	refine: False False
597
598	Background function: chebyschev Refine? False
599	Coefficients: 104.290 -6.062 2.885
600
601	Histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 histogram Id: 2
602	---------------------------------------------------------------------------------------------------------------------------------------
603	Instrument type: Debye-Scherrer
604	Histogram limits: 2.00 deg to 10.59 deg
605
606	Sample Parameters:
607	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
608	name : Scale Absorption DisplaceX DisplaceY
609	value : 1.0000 0.0000 0.0000 0.0000
610	refine: False False False False
611
612	Instrument Parameters:
613	name : Azimuth Lam Polariz. SH/L U V W X
614	value : 20.172452 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
615	refine: False False False False False False False
616
617
618	name : Y Zero
619	value : 1.000000 0.000000
620	refine: False False
621
622	Background function: chebyschev Refine? False
623	Coefficients: 104.939 -4.539 1.367
624
625	Histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 histogram Id: 3
626	---------------------------------------------------------------------------------------------------------------------------------------
627	Instrument type: Debye-Scherrer
628	Histogram limits: 2.00 deg to 10.59 deg
629
630	Sample Parameters:
631	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
632	name : Scale Absorption DisplaceX DisplaceY
633	value : 1.0000 0.0000 0.0000 0.0000
634	refine: False False False False
635
636	Instrument Parameters:
637	name : Azimuth Lam Polariz. SH/L U V W X
638	value : 30.083774 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
639	refine: False False False False False False False
640
641
642	name : Y Zero
643	value : 1.000000 0.000000
644	refine: False False
645
646	Background function: chebyschev Refine? False
647	Coefficients: 103.875 -7.425 -0.912
648
649	Histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 histogram Id: 4
650	---------------------------------------------------------------------------------------------------------------------------------------
651	Instrument type: Debye-Scherrer
652	Histogram limits: 2.00 deg to 10.59 deg
653
654	Sample Parameters:
655	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
656	name : Scale Absorption DisplaceX DisplaceY
657	value : 1.0000 0.0000 0.0000 0.0000
658	refine: False False False False
659
660	Instrument Parameters:
661	name : Azimuth Lam Polariz. SH/L U V W X
662	value : 40.025605 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
663	refine: False False False False False False False
664
665
666	name : Y Zero
667	value : 1.000000 0.000000
668	refine: False False
669
670	Background function: chebyschev Refine? False
671	Coefficients: 97.958 -8.486 2.831
672
673	Histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 histogram Id: 5
674	---------------------------------------------------------------------------------------------------------------------------------------
675	Instrument type: Debye-Scherrer
676	Histogram limits: 2.00 deg to 10.59 deg
677
678	Sample Parameters:
679	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
680	name : Scale Absorption DisplaceX DisplaceY
681	value : 1.0000 0.0000 0.0000 0.0000
682	refine: False False False False
683
684	Instrument Parameters:
685	name : Azimuth Lam Polariz. SH/L U V W X
686	value : 49.974395 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
687	refine: False False False False False False False
688
689
690	name : Y Zero
691	value : 1.000000 0.000000
692	refine: False False
693
694	Background function: chebyschev Refine? False
695	Coefficients: 95.650 -9.606 4.462
696
697	Histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 histogram Id: 6
698	---------------------------------------------------------------------------------------------------------------------------------------
699	Instrument type: Debye-Scherrer
700	Histogram limits: 2.00 deg to 10.59 deg
701
702	Sample Parameters:
703	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
704	name : Scale Absorption DisplaceX DisplaceY
705	value : 1.0000 0.0000 0.0000 0.0000
706	refine: False False False False
707
708	Instrument Parameters:
709	name : Azimuth Lam Polariz. SH/L U V W X
710	value : 59.916226 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
711	refine: False False False False False False False
712
713
714	name : Y Zero
715	value : 1.000000 0.000000
716	refine: False False
717
718	Background function: chebyschev Refine? False
719	Coefficients: 94.859 -11.443 2.896
720
721	Histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 histogram Id: 7
722	---------------------------------------------------------------------------------------------------------------------------------------
723	Instrument type: Debye-Scherrer
724	Histogram limits: 2.00 deg to 10.59 deg
725
726	Sample Parameters:
727	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
728	name : Scale Absorption DisplaceX DisplaceY
729	value : 1.0000 0.0000 0.0000 0.0000
730	refine: False False False False
731
732	Instrument Parameters:
733	name : Azimuth Lam Polariz. SH/L U V W X
734	value : 69.827548 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
735	refine: False False False False False False False
736
737
738	name : Y Zero
739	value : 1.000000 0.000000
740	refine: False False
741
742	Background function: chebyschev Refine? False
743	Coefficients: 96.554 -7.267 -2.437
744
745	Histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 histogram Id: 8
746	---------------------------------------------------------------------------------------------------------------------------------------
747	Instrument type: Debye-Scherrer
748	Histogram limits: 2.00 deg to 10.59 deg
749
750	Sample Parameters:
751	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
752	name : Scale Absorption DisplaceX DisplaceY
753	value : 1.0000 0.0000 0.0000 0.0000
754	refine: False False False False
755
756	Instrument Parameters:
757	name : Azimuth Lam Polariz. SH/L U V W X
758	value : 79.608347 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
759	refine: False False False False False False False
760
761
762	name : Y Zero
763	value : 1.000000 0.000000
764	refine: False False
765
766	Background function: chebyschev Refine? False
767	Coefficients: 99.848 -8.078 -16.087
768
769	Histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 histogram Id: 9
770	---------------------------------------------------------------------------------------------------------------------------------------
771	Instrument type: Debye-Scherrer
772	Histogram limits: 2.00 deg to 10.59 deg
773
774	Sample Parameters:
775	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
776	name : Scale Absorption DisplaceX DisplaceY
777	value : 1.0000 0.0000 0.0000 0.0000
778	refine: False False False False
779
780	Instrument Parameters:
781	name : Azimuth Lam Polariz. SH/L U V W X
782	value : 87.114226 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
783	refine: False False False False False False False
784
785
786	name : Y Zero
787	value : 1.000000 0.000000
788	refine: False False
789
790	Background function: chebyschev Refine? False
791	Coefficients: 99.238 -10.303 -19.293
792
793	Refinement results:
794	---------------------------------------------------------------------------------------------------------------------------------------
795	Number of function calls: 7 No. of observations: 14990 No. of parameters: 69 User rejected: 0 Sp. gp. extinct: 0
796	Refinement time = 66.051s, 22.017s/cycle, for 3 cycles
797	wR = 7.04%, chi**2 = 10238.9, GOF = 0.83
798
799	Phases:
800	Result for phase: B2
801
802	Atoms:
803	name x y z frac Uiso U11 U22 U33 U12 U13 U23
804	---------------------------------------------------------------------------------------------------------------------------------------
805	Ni(1) Ni:
806	values: 0.00000 0.00000 0.00000 1.000 0.03217
807	sig : 0.00118
808	Ti(2) Ti:
809	values: 0.50000 0.50000 0.50000 1.000 0.01120
810	sig : 0.00105
811
812	Spherical harmonics texture: Order:12
813	names : omega chi phi
814	values: 0.000 0.000 0.000
815	esds :
816
817	Texture coefficients:
818	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)
819	values: -3.218 -0.474 0.866 2.209 1.647 -3.313
820	esds : 0.030 0.059 0.075 0.085 0.032 0.030
821	Result for phase: B19'
822
823	Atoms:
824	name x y z frac Uiso U11 U22 U33 U12 U13 U23
825	---------------------------------------------------------------------------------------------------------------------------------------
826	Ti(1) Ti:
827	values: 0.57859 0.28368 0.25000 1.000 0.00432
828	sig : 0.00053 0.00027 0.00056
829	Ni(2) Ni:
830	values: 0.97056 0.82139 0.25000 1.000 0.00606
831	sig : 0.00048 0.00017 0.00040
832
833	Spherical harmonics texture: Order:10
834	names : omega chi phi
835	values: 0.000 0.000 0.000
836	esds :
837
838	Texture coefficients:
839	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)
840	values: 0.719 -0.378 2.163 -0.624 -1.149 -0.292 -1.367 -0.429 0.222 -1.108
841	esds : 0.061 0.047 0.040 0.061 0.058 0.058 0.059 0.049 0.022 0.028
842	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)
843	values: 2.059 1.249 -2.275 -1.973 0.827 0.183 -0.411 -0.393 -0.926 -1.438
844	esds : 0.059 0.103 0.012 0.020 0.114 0.048 0.112 0.010 0.061 0.117
845	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)
846	values: -0.405 -2.364 -1.288 1.662 0.547 -0.147 2.541 1.586 -0.382 -0.932
847	esds : 0.061 0.019 0.028 0.026 0.040 0.028 0.017 0.075 0.095 0.025
848	names : C(8,0,0) C(10,0,-10) C(8,0,6) C(8,0,4) C(10,0,-2)
849	values: 1.539 -0.083 0.136 0.717 0.497
850	esds : 0.028 0.116 0.066 0.052 0.087
851
852	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
853	----------------------------------------------------------------------------------------------------------------------------------
854	Final refinement RF, RF^2 = 7.22%, 7.69% on 9 reflections
855	Bragg intensity sum = 2.96e+04
856	Phase fraction : 0.08837, sig 0.00078 Weight fraction : 0.31575, sig 0.00280
857
858	Spherical harmonics preferred orientation: Order:0
859	names :
860	values:
861	sig :
862
863	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
864	----------------------------------------------------------------------------------------------------------------------------------
865	Final refinement RF, RF^2 = 3.30%, 3.10% on 9 reflections
866	Bragg intensity sum = 1.75e+04
867	Phase fraction : 0.07791, sig 0.00086 Weight fraction : 0.33222, sig 0.00369
868
869	Spherical harmonics preferred orientation: Order:0
870	names :
871	values:
872	sig :
873
874	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
875	----------------------------------------------------------------------------------------------------------------------------------
876	Final refinement RF, RF^2 = 5.00%, 7.96% on 9 reflections
877	Bragg intensity sum = 9.82e+03
878	Phase fraction : 0.09327, sig 0.00197 Weight fraction : 0.41324, sig 0.00872
879
880	Spherical harmonics preferred orientation: Order:0
881	names :
882	values:
883	sig :
884
885	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
886	----------------------------------------------------------------------------------------------------------------------------------
887	Final refinement RF, RF^2 = 5.54%, 9.60% on 9 reflections
888	Bragg intensity sum = 9.91e+03
889	Phase fraction : 0.07622, sig 0.00156 Weight fraction : 0.34829, sig 0.00712
890
891	Spherical harmonics preferred orientation: Order:0
892	names :
893	values:
894	sig :
895
896	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
897	----------------------------------------------------------------------------------------------------------------------------------
898	Final refinement RF, RF^2 = 3.20%, 4.96% on 9 reflections
899	Bragg intensity sum = 1.6e+04
900	Phase fraction : 0.08760, sig 0.00146 Weight fraction : 0.36636, sig 0.00611
901
902	Spherical harmonics preferred orientation: Order:0
903	names :
904	values:
905	sig :
906
907	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
908	----------------------------------------------------------------------------------------------------------------------------------
909	Final refinement RF, RF^2 = 3.81%, 5.78% on 9 reflections
910	Bragg intensity sum = 2.05e+04
911	Phase fraction : 0.08085, sig 0.00078 Weight fraction : 0.35169, sig 0.00338
912
913	Spherical harmonics preferred orientation: Order:0
914	names :
915	values:
916	sig :
917
918	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
919	----------------------------------------------------------------------------------------------------------------------------------
920	Final refinement RF, RF^2 = 5.97%, 6.16% on 9 reflections
921	Bragg intensity sum = 1.79e+04
922	Phase fraction : 0.06632, sig 0.00076 Weight fraction : 0.31541, sig 0.00362
923
924	Spherical harmonics preferred orientation: Order:0
925	names :
926	values:
927	sig :
928
929	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
930	----------------------------------------------------------------------------------------------------------------------------------
931	Final refinement RF, RF^2 = 18.29%, 33.25% on 9 reflections
932	Bragg intensity sum = 1.34e+04
933	Phase fraction : 0.08070, sig 0.00138 Weight fraction : 0.44080, sig 0.00756
934
935	Spherical harmonics preferred orientation: Order:0
936	names :
937	values:
938	sig :
939
940	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
941	----------------------------------------------------------------------------------------------------------------------------------
942	Final refinement RF, RF^2 = 12.92%, 30.16% on 9 reflections
943	Bragg intensity sum = 1.03e+04
944	Phase fraction : 0.07715, sig 0.00169 Weight fraction : 0.39997, sig 0.00875
945
946	Spherical harmonics preferred orientation: Order:0
947	names :
948	values:
949	sig :
950
951	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
952	----------------------------------------------------------------------------------------------------------------------------------
953	Final refinement RF, RF^2 = 4.13%, 7.95% on 9 reflections
954	Bragg intensity sum = 1.21e+04
955	Phase fraction : 0.07116, sig 0.00179 Weight fraction : 0.32831, sig 0.00828
956
957	Spherical harmonics preferred orientation: Order:0
958	names :
959	values:
960	sig :
961
962	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
963	----------------------------------------------------------------------------------------------------------------------------------
964	Final refinement RF, RF^2 = 16.95%, 52.40% on 74 reflections
965	Bragg intensity sum = 5.87e+04
966	Phase fraction : 0.09575, sig 0.00064 Weight fraction : 0.68425, sig 0.00459
967
968	Spherical harmonics preferred orientation: Order:0
969	names :
970	values:
971	sig :
972
973	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
974	----------------------------------------------------------------------------------------------------------------------------------
975	Final refinement RF, RF^2 = 8.48%, 14.59% on 74 reflections
976	Bragg intensity sum = 4.19e+04
977	Phase fraction : 0.07831, sig 0.00055 Weight fraction : 0.66778, sig 0.00468
978
979	Spherical harmonics preferred orientation: Order:0
980	names :
981	values:
982	sig :
983
984	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
985	----------------------------------------------------------------------------------------------------------------------------------
986	Final refinement RF, RF^2 = 11.00%, 21.69% on 74 reflections
987	Bragg intensity sum = 2.81e+04
988	Phase fraction : 0.06622, sig 0.00069 Weight fraction : 0.58676, sig 0.00610
989
990	Spherical harmonics preferred orientation: Order:0
991	names :
992	values:
993	sig :
994
995	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
996	----------------------------------------------------------------------------------------------------------------------------------
997	Final refinement RF, RF^2 = 9.41%, 38.08% on 74 reflections
998	Bragg intensity sum = 3.1e+04
999	Phase fraction : 0.07132, sig 0.00068 Weight fraction : 0.65171, sig 0.00624
1000
1001	Spherical harmonics preferred orientation: Order:0
1002	names :
1003	values:
1004	sig :
1005
1006	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
1007	----------------------------------------------------------------------------------------------------------------------------------
1008	Final refinement RF, RF^2 = 5.83%, 9.54% on 74 reflections
1009	Bragg intensity sum = 4.12e+04
1010	Phase fraction : 0.07576, sig 0.00060 Weight fraction : 0.63364, sig 0.00502
1011
1012	Spherical harmonics preferred orientation: Order:0
1013	names :
1014	values:
1015	sig :
1016
1017	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
1018	----------------------------------------------------------------------------------------------------------------------------------
1019	Final refinement RF, RF^2 = 9.54%, 26.43% on 74 reflections
1020	Bragg intensity sum = 4.62e+04
1021	Phase fraction : 0.07452, sig 0.00055 Weight fraction : 0.64831, sig 0.00474
1022
1023	Spherical harmonics preferred orientation: Order:0
1024	names :
1025	values:
1026	sig :
1027
1028	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
1029	----------------------------------------------------------------------------------------------------------------------------------
1030	Final refinement RF, RF^2 = 12.47%, 41.39% on 74 reflections
1031	Bragg intensity sum = 4.42e+04
1032	Phase fraction : 0.07198, sig 0.00050 Weight fraction : 0.68459, sig 0.00480
1033
1034	Spherical harmonics preferred orientation: Order:0
1035	names :
1036	values:
1037	sig :
1038
1039	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
1040	----------------------------------------------------------------------------------------------------------------------------------
1041	Final refinement RF, RF^2 = 17.07%, 34.77% on 74 reflections
1042	Bragg intensity sum = 3.08e+04
1043	Phase fraction : 0.05119, sig 0.00046 Weight fraction : 0.55920, sig 0.00498
1044
1045	Spherical harmonics preferred orientation: Order:0
1046	names :
1047	values:
1048	sig :
1049
1050	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
1051	----------------------------------------------------------------------------------------------------------------------------------
1052	Final refinement RF, RF^2 = 23.88%, 49.00% on 74 reflections
1053	Bragg intensity sum = 3.62e+04
1054	Phase fraction : 0.05787, sig 0.00051 Weight fraction : 0.60003, sig 0.00528
1055
1056	Spherical harmonics preferred orientation: Order:0
1057	names :
1058	values:
1059	sig :
1060
1061	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
1062	----------------------------------------------------------------------------------------------------------------------------------
1063	Final refinement RF, RF^2 = 17.61%, 68.62% on 74 reflections
1064	Bragg intensity sum = 4.71e+04
1065	Phase fraction : 0.07279, sig 0.00070 Weight fraction : 0.67169, sig 0.00650
1066
1067	Spherical harmonics preferred orientation: Order:0
1068	names :
1069	values:
1070	sig :
1071
1072	Histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 histogram Id: 0
1073	---------------------------------------------------------------------------------------------------------------------------------------
1074	PWDR histogram weight factor = 1.000
1075	Final refinement wR = 7.80% on 1499 observations in this histogram
1076	Other residuals: R = 5.45%, Rb = 7.23%, wRb = 10.00% wRmin = 7.80%
1077	Instrument type: Debye-Scherrer
1078	Background sums: empirical 1.55e+05, Debye 0, peaks 0, Total 1.55e+05
1079
1080	Histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 histogram Id: 1
1081	---------------------------------------------------------------------------------------------------------------------------------------
1082	PWDR histogram weight factor = 1.000
1083	Final refinement wR = 5.22% on 1499 observations in this histogram
1084	Other residuals: R = 3.67%, Rb = 5.26%, wRb = 6.86% wRmin = 8.28%
1085	Instrument type: Debye-Scherrer
1086	Background sums: empirical 1.58e+05, Debye 0, peaks 0, Total 1.58e+05
1087
1088	Histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 histogram Id: 2
1089	---------------------------------------------------------------------------------------------------------------------------------------
1090	PWDR histogram weight factor = 1.000
1091	Final refinement wR = 6.41% on 1499 observations in this histogram
1092	Other residuals: R = 4.23%, Rb = 6.99%, wRb = 10.41% wRmin = 8.72%
1093	Instrument type: Debye-Scherrer
1094	Background sums: empirical 1.58e+05, Debye 0, peaks 0, Total 1.58e+05
1095
1096	Histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 histogram Id: 3
1097	---------------------------------------------------------------------------------------------------------------------------------------
1098	PWDR histogram weight factor = 1.000
1099	Final refinement wR = 7.33% on 1499 observations in this histogram
1100	Other residuals: R = 5.11%, Rb = 8.30%, wRb = 11.63% wRmin = 8.71%
1101	Instrument type: Debye-Scherrer
1102	Background sums: empirical 1.55e+05, Debye 0, peaks 0, Total 1.55e+05
1103
1104	Histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 histogram Id: 4
1105	---------------------------------------------------------------------------------------------------------------------------------------
1106	PWDR histogram weight factor = 1.000
1107	Final refinement wR = 6.58% on 1499 observations in this histogram
1108	Other residuals: R = 4.72%, Rb = 6.54%, wRb = 9.02% wRmin = 8.51%
1109	Instrument type: Debye-Scherrer
1110	Background sums: empirical 1.48e+05, Debye 0, peaks 0, Total 1.48e+05
1111
1112	Histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 histogram Id: 5
1113	---------------------------------------------------------------------------------------------------------------------------------------
1114	PWDR histogram weight factor = 1.000
1115	Final refinement wR = 6.83% on 1499 observations in this histogram
1116	Other residuals: R = 5.07%, Rb = 6.15%, wRb = 7.95% wRmin = 8.36%
1117	Instrument type: Debye-Scherrer
1118	Background sums: empirical 1.46e+05, Debye 0, peaks 0, Total 1.46e+05
1119
1120	Histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 histogram Id: 6
1121	---------------------------------------------------------------------------------------------------------------------------------------
1122	PWDR histogram weight factor = 1.000
1123	Final refinement wR = 8.31% on 1499 observations in this histogram
1124	Other residuals: R = 5.81%, Rb = 8.22%, wRb = 11.42% wRmin = 8.49%
1125	Instrument type: Debye-Scherrer
1126	Background sums: empirical 1.44e+05, Debye 0, peaks 0, Total 1.44e+05
1127
1128	Histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 histogram Id: 7
1129	---------------------------------------------------------------------------------------------------------------------------------------
1130	PWDR histogram weight factor = 1.000
1131	Final refinement wR = 6.42% on 1499 observations in this histogram
1132	Other residuals: R = 4.51%, Rb = 5.39%, wRb = 6.85% wRmin = 8.91%
1133	Instrument type: Debye-Scherrer
1134	Background sums: empirical 1.44e+05, Debye 0, peaks 0, Total 1.44e+05
1135
1136	Histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 histogram Id: 8
1137	---------------------------------------------------------------------------------------------------------------------------------------
1138	PWDR histogram weight factor = 1.000
1139	Final refinement wR = 6.91% on 1499 observations in this histogram
1140	Other residuals: R = 5.38%, Rb = 6.17%, wRb = 7.54% wRmin = 8.90%
1141	Instrument type: Debye-Scherrer
1142	Background sums: empirical 1.42e+05, Debye 0, peaks 0, Total 1.42e+05
1143
1144	Histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 histogram Id: 9
1145	---------------------------------------------------------------------------------------------------------------------------------------
1146	PWDR histogram weight factor = 1.000
1147	Final refinement wR = 7.93% on 1499 observations in this histogram
1148	Other residuals: R = 6.08%, Rb = 7.80%, wRb = 9.55% wRmin = 8.66%
1149	Instrument type: Debye-Scherrer
1150	Background sums: empirical 1.39e+05, Debye 0, peaks 0, Total 1.39e+05

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