Context Navigation

← Previous Revision
Next Revision →
Blame
Revision Log

NiTi-C.lst

Last change on this file was 4949, checked in by vondreele, 13 months ago

Property svn:mime-type set to `text/html`
File size: 56.2 KB

Line
1	********************************************************************************
2	General Structure Analysis System-II Crystal Structure Refinement
3	by Robert B. Von Dreele & Brian H. Toby
4	Argonne National Laboratory(C), 2010
5	This product includes software developed by the UChicago Argonne, LLC,
6	as Operator of Argonne National Laboratory.
7	Please cite:
8	B.H. Toby & R.B. Von Dreele, J. Appl. Cryst. 46, 544-549 (2013)
9	********************************************************************************
10	Least squares controls:
11	Refinement type: analytic Hessian
12	Maximum number of cycles: 3
13	Regularize hydrogens (if any): False
14	Initial shift factor: 1.000
15
16	Phases:
17
18	Phase name: 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 m3m
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	Ni1 Ni 0.00000 0.00000 0.00000 1.000 m3m 1 I 0.00500
71	Ti2 Ti 0.50000 0.50000 0.50000 1.000 m3m 1 I 0.00500
72
73	Unit cell: a = 3.01000 b = 3.01000 c = 3.01000 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 27.271 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(6,0,1) C(8,0,1) C(10,0,1) C(12,0,1) C(12,0,2)
81	values: -3.1639 -3.0383 1.6566 1.7817 -0.8839 0.3225
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	Ni1 Ni 0.97000 0.82090 0.25000 1.000 m(z) 2 I 0.00500
115	Ti2 Ti 0.57870 0.28410 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(2,0,-2) C(2,0,0) C(2,0,2) C(4,0,-4) C(4,0,-2) C(4,0,0) C(4,0,2) C(4,0,4) C(6,0,-6) C(6,0,-4)
125	values: -0.3626 -2.2687 -2.2855 -1.2253 0.2033 2.6297 1.5321 1.7048 2.0281 0.4279
126	names : C(6,0,-2) C(6,0,0) C(6,0,2) C(6,0,4) C(6,0,6) C(8,0,-8) C(8,0,-6) C(8,0,-4) C(8,0,-2) C(8,0,0)
127	values: 0.1505 -2.0681 0.3776 -1.1330 -1.3823 -0.1893 -0.6966 -0.6785 0.9154 1.6423
128	names : C(8,0,2) C(8,0,4) C(8,0,6) C(8,0,8) C(10,0,-10) C(10,0,-8) C(10,0,-6) C(10,0,-4) C(10,0,-2) C(10,0,0)
129	values: 1.6843 0.5576 0.1071 -1.9969 1.0437 -0.1330 0.5685 1.3883 0.4885 -0.9806
130	names : C(10,0,2) C(10,0,4) C(10,0,6) C(10,0,8) C(10,0,10)
131	values: -0.8148 -0.3756 -0.8263 -0.6087 -0.7706
132
133	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00
134	=======================================================================================================================================
135	Phase fraction : 0.04878 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: 1.000 Refine? False
144	LG mixing coeff.: 1.0000 Refine? False
145
146	Mustrain model: isotropic equatorial: 15668.1 Refine? False
147	LG mixing coeff.: 1.0000 Refine? False
148
149	Hydrostatic/elastic strain:
150	names : D11 eA
151	values: 0.000505 0
152	refine: False False
153	Layer Displacement: 0.000 Refine? False
154
155	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00
156	=======================================================================================================================================
157	Phase fraction : 0.03954 Refine? True
158	Extinction coeff: 0.0000 Refine? False
159
160	Spherical harmonics preferred orientation: Order: 0 Refine? False
161	names :
162	values:
163	Penalty hkl list: [] tolerance: 0.10
164
165	Size model : isotropic equatorial: 1.000 Refine? False
166	LG mixing coeff.: 1.0000 Refine? False
167
168	Mustrain model: isotropic equatorial: 13722.2 Refine? False
169	LG mixing coeff.: 1.0000 Refine? False
170
171	Hydrostatic/elastic strain:
172	names : D11 eA
173	values: 0.0002432 0
174	refine: False False
175	Layer Displacement: 0.000 Refine? False
176
177	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00
178	=======================================================================================================================================
179	Phase fraction : 0.04337 Refine? True
180	Extinction coeff: 0.0000 Refine? False
181
182	Spherical harmonics preferred orientation: Order: 0 Refine? False
183	names :
184	values:
185	Penalty hkl list: [] tolerance: 0.10
186
187	Size model : isotropic equatorial: 1.000 Refine? False
188	LG mixing coeff.: 1.0000 Refine? False
189
190	Mustrain model: isotropic equatorial: 16606.5 Refine? False
191	LG mixing coeff.: 1.0000 Refine? False
192
193	Hydrostatic/elastic strain:
194	names : D11 eA
195	values: -8.889e-05 0
196	refine: False False
197	Layer Displacement: 0.000 Refine? False
198
199	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00
200	=======================================================================================================================================
201	Phase fraction : 0.03953 Refine? True
202	Extinction coeff: 0.0000 Refine? False
203
204	Spherical harmonics preferred orientation: Order: 0 Refine? False
205	names :
206	values:
207	Penalty hkl list: [] tolerance: 0.10
208
209	Size model : isotropic equatorial: 1.000 Refine? False
210	LG mixing coeff.: 1.0000 Refine? False
211
212	Mustrain model: isotropic equatorial: 16095.2 Refine? False
213	LG mixing coeff.: 1.0000 Refine? False
214
215	Hydrostatic/elastic strain:
216	names : D11 eA
217	values: -0.0004947 0
218	refine: False False
219	Layer Displacement: 0.000 Refine? False
220
221	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00
222	=======================================================================================================================================
223	Phase fraction : 0.04324 Refine? True
224	Extinction coeff: 0.0000 Refine? False
225
226	Spherical harmonics preferred orientation: Order: 0 Refine? False
227	names :
228	values:
229	Penalty hkl list: [] tolerance: 0.10
230
231	Size model : isotropic equatorial: 1.000 Refine? False
232	LG mixing coeff.: 1.0000 Refine? False
233
234	Mustrain model: isotropic equatorial: 17749.7 Refine? False
235	LG mixing coeff.: 1.0000 Refine? False
236
237	Hydrostatic/elastic strain:
238	names : D11 eA
239	values: -0.001138 0
240	refine: False False
241	Layer Displacement: 0.000 Refine? False
242
243	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00
244	=======================================================================================================================================
245	Phase fraction : 0.04437 Refine? True
246	Extinction coeff: 0.0000 Refine? False
247
248	Spherical harmonics preferred orientation: Order: 0 Refine? False
249	names :
250	values:
251	Penalty hkl list: [] tolerance: 0.10
252
253	Size model : isotropic equatorial: 1.000 Refine? False
254	LG mixing coeff.: 1.0000 Refine? False
255
256	Mustrain model: isotropic equatorial: 14342.1 Refine? False
257	LG mixing coeff.: 1.0000 Refine? False
258
259	Hydrostatic/elastic strain:
260	names : D11 eA
261	values: -0.001926 0
262	refine: False False
263	Layer Displacement: 0.000 Refine? False
264
265	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00
266	=======================================================================================================================================
267	Phase fraction : 0.03708 Refine? True
268	Extinction coeff: 0.0000 Refine? False
269
270	Spherical harmonics preferred orientation: Order: 0 Refine? False
271	names :
272	values:
273	Penalty hkl list: [] tolerance: 0.10
274
275	Size model : isotropic equatorial: 1.000 Refine? False
276	LG mixing coeff.: 1.0000 Refine? False
277
278	Mustrain model: isotropic equatorial: 12292.1 Refine? False
279	LG mixing coeff.: 1.0000 Refine? False
280
281	Hydrostatic/elastic strain:
282	names : D11 eA
283	values: -0.002249 0
284	refine: False False
285	Layer Displacement: 0.000 Refine? False
286
287	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00
288	=======================================================================================================================================
289	Phase fraction : 0.03661 Refine? True
290	Extinction coeff: 0.0000 Refine? False
291
292	Spherical harmonics preferred orientation: Order: 0 Refine? False
293	names :
294	values:
295	Penalty hkl list: [] tolerance: 0.10
296
297	Size model : isotropic equatorial: 1.000 Refine? False
298	LG mixing coeff.: 1.0000 Refine? False
299
300	Mustrain model: isotropic equatorial: 11686.9 Refine? False
301	LG mixing coeff.: 1.0000 Refine? False
302
303	Hydrostatic/elastic strain:
304	names : D11 eA
305	values: -0.002396 0
306	refine: False False
307	Layer Displacement: 0.000 Refine? False
308
309	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00
310	=======================================================================================================================================
311	Phase fraction : 0.03646 Refine? True
312	Extinction coeff: 0.0000 Refine? False
313
314	Spherical harmonics preferred orientation: Order: 0 Refine? False
315	names :
316	values:
317	Penalty hkl list: [] tolerance: 0.10
318
319	Size model : isotropic equatorial: 1.000 Refine? False
320	LG mixing coeff.: 1.0000 Refine? False
321
322	Mustrain model: isotropic equatorial: 14311.8 Refine? False
323	LG mixing coeff.: 1.0000 Refine? False
324
325	Hydrostatic/elastic strain:
326	names : D11 eA
327	values: -0.002672 0
328	refine: False False
329	Layer Displacement: 0.000 Refine? False
330
331	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00
332	=======================================================================================================================================
333	Phase fraction : 0.03826 Refine? True
334	Extinction coeff: 0.0000 Refine? False
335
336	Spherical harmonics preferred orientation: Order: 0 Refine? False
337	names :
338	values:
339	Penalty hkl list: [] tolerance: 0.10
340
341	Size model : isotropic equatorial: 1.000 Refine? False
342	LG mixing coeff.: 1.0000 Refine? False
343
344	Mustrain model: isotropic equatorial: 14805.6 Refine? False
345	LG mixing coeff.: 1.0000 Refine? False
346
347	Hydrostatic/elastic strain:
348	names : D11 eA
349	values: -0.002927 0
350	refine: False False
351	Layer Displacement: 0.000 Refine? False
352
353	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00
354	=======================================================================================================================================
355	Phase fraction : 0.0608 Refine? True
356	Extinction coeff: 0.0000 Refine? False
357
358	Spherical harmonics preferred orientation: Order: 0 Refine? False
359	names :
360	values:
361	Penalty hkl list: [] tolerance: 0.10
362
363	Size model : isotropic equatorial: 1.000 Refine? False
364	LG mixing coeff.: 1.0000 Refine? False
365
366	Mustrain model: isotropic equatorial: 24920.2 Refine? False
367	LG mixing coeff.: 1.0000 Refine? False
368
369	Hydrostatic/elastic strain:
370	names : D11 D22 D33 D12
371	values: 0.0004887 0.001926 5.613e-05 -0.002654
372	refine: False False False False
373	Layer Displacement: 0.000 Refine? False
374
375	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00
376	=======================================================================================================================================
377	Phase fraction : 0.05194 Refine? True
378	Extinction coeff: 0.0000 Refine? False
379
380	Spherical harmonics preferred orientation: Order: 0 Refine? False
381	names :
382	values:
383	Penalty hkl list: [] tolerance: 0.10
384
385	Size model : isotropic equatorial: 1.000 Refine? False
386	LG mixing coeff.: 1.0000 Refine? False
387
388	Mustrain model: isotropic equatorial: 26604.5 Refine? False
389	LG mixing coeff.: 1.0000 Refine? False
390
391	Hydrostatic/elastic strain:
392	names : D11 D22 D33 D12
393	values: -0.0006337 0.0006025 -0.000149 -0.0003593
394	refine: False False False False
395	Layer Displacement: 0.000 Refine? False
396
397	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00
398	=======================================================================================================================================
399	Phase fraction : 0.04635 Refine? True
400	Extinction coeff: 0.0000 Refine? False
401
402	Spherical harmonics preferred orientation: Order: 0 Refine? False
403	names :
404	values:
405	Penalty hkl list: [] tolerance: 0.10
406
407	Size model : isotropic equatorial: 1.000 Refine? False
408	LG mixing coeff.: 1.0000 Refine? False
409
410	Mustrain model: isotropic equatorial: 26365.4 Refine? False
411	LG mixing coeff.: 1.0000 Refine? False
412
413	Hydrostatic/elastic strain:
414	names : D11 D22 D33 D12
415	values: -0.0008264 0.0001352 -0.0002194 4.732e-06
416	refine: False False False False
417	Layer Displacement: 0.000 Refine? False
418
419	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00
420	=======================================================================================================================================
421	Phase fraction : 0.04986 Refine? True
422	Extinction coeff: 0.0000 Refine? False
423
424	Spherical harmonics preferred orientation: Order: 0 Refine? False
425	names :
426	values:
427	Penalty hkl list: [] tolerance: 0.10
428
429	Size model : isotropic equatorial: 1.000 Refine? False
430	LG mixing coeff.: 1.0000 Refine? False
431
432	Mustrain model: isotropic equatorial: 23003.6 Refine? False
433	LG mixing coeff.: 1.0000 Refine? False
434
435	Hydrostatic/elastic strain:
436	names : D11 D22 D33 D12
437	values: -0.0006812 0.0001395 -0.0002452 -0.0003774
438	refine: False False False False
439	Layer Displacement: 0.000 Refine? False
440
441	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00
442	=======================================================================================================================================
443	Phase fraction : 0.04971 Refine? True
444	Extinction coeff: 0.0000 Refine? False
445
446	Spherical harmonics preferred orientation: Order: 0 Refine? False
447	names :
448	values:
449	Penalty hkl list: [] tolerance: 0.10
450
451	Size model : isotropic equatorial: 1.000 Refine? False
452	LG mixing coeff.: 1.0000 Refine? False
453
454	Mustrain model: isotropic equatorial: 20736.0 Refine? False
455	LG mixing coeff.: 1.0000 Refine? False
456
457	Hydrostatic/elastic strain:
458	names : D11 D22 D33 D12
459	values: -0.0004554 -8.851e-05 -0.0004955 -4.565e-05
460	refine: False False False False
461	Layer Displacement: 0.000 Refine? False
462
463	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00
464	=======================================================================================================================================
465	Phase fraction : 0.04532 Refine? True
466	Extinction coeff: 0.0000 Refine? False
467
468	Spherical harmonics preferred orientation: Order: 0 Refine? False
469	names :
470	values:
471	Penalty hkl list: [] tolerance: 0.10
472
473	Size model : isotropic equatorial: 1.000 Refine? False
474	LG mixing coeff.: 1.0000 Refine? False
475
476	Mustrain model: isotropic equatorial: 19381.3 Refine? False
477	LG mixing coeff.: 1.0000 Refine? False
478
479	Hydrostatic/elastic strain:
480	names : D11 D22 D33 D12
481	values: -0.0003746 -0.0001955 -0.0007865 0.0004497
482	refine: False False False False
483	Layer Displacement: 0.000 Refine? False
484
485	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00
486	=======================================================================================================================================
487	Phase fraction : 0.04291 Refine? True
488	Extinction coeff: 0.0000 Refine? False
489
490	Spherical harmonics preferred orientation: Order: 0 Refine? False
491	names :
492	values:
493	Penalty hkl list: [] tolerance: 0.10
494
495	Size model : isotropic equatorial: 1.000 Refine? False
496	LG mixing coeff.: 1.0000 Refine? False
497
498	Mustrain model: isotropic equatorial: 19075.9 Refine? False
499	LG mixing coeff.: 1.0000 Refine? False
500
501	Hydrostatic/elastic strain:
502	names : D11 D22 D33 D12
503	values: -0.0001701 -0.00036 -0.0008693 0.0007132
504	refine: False False False False
505	Layer Displacement: 0.000 Refine? False
506
507	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00
508	=======================================================================================================================================
509	Phase fraction : 0.03348 Refine? True
510	Extinction coeff: 0.0000 Refine? False
511
512	Spherical harmonics preferred orientation: Order: 0 Refine? False
513	names :
514	values:
515	Penalty hkl list: [] tolerance: 0.10
516
517	Size model : isotropic equatorial: 1.000 Refine? False
518	LG mixing coeff.: 1.0000 Refine? False
519
520	Mustrain model: isotropic equatorial: 21877.0 Refine? False
521	LG mixing coeff.: 1.0000 Refine? False
522
523	Hydrostatic/elastic strain:
524	names : D11 D22 D33 D12
525	values: -4.638e-06 -0.0004534 -0.002504 -0.0005178
526	refine: False False False False
527	Layer Displacement: 0.000 Refine? False
528
529	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00
530	=======================================================================================================================================
531	Phase fraction : 0.03953 Refine? True
532	Extinction coeff: 0.0000 Refine? False
533
534	Spherical harmonics preferred orientation: Order: 0 Refine? False
535	names :
536	values:
537	Penalty hkl list: [] tolerance: 0.10
538
539	Size model : isotropic equatorial: 1.000 Refine? False
540	LG mixing coeff.: 1.0000 Refine? False
541
542	Mustrain model: isotropic equatorial: 22860.7 Refine? False
543	LG mixing coeff.: 1.0000 Refine? False
544
545	Hydrostatic/elastic strain:
546	names : D11 D22 D33 D12
547	values: 0.0006264 -0.0006896 0.001963 0.000524
548	refine: False False False False
549	Layer Displacement: 0.000 Refine? False
550
551	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00
552	=======================================================================================================================================
553	Phase fraction : 0.05037 Refine? True
554	Extinction coeff: 0.0000 Refine? False
555
556	Spherical harmonics preferred orientation: Order: 0 Refine? False
557	names :
558	values:
559	Penalty hkl list: [] tolerance: 0.10
560
561	Size model : isotropic equatorial: 1.000 Refine? False
562	LG mixing coeff.: 1.0000 Refine? False
563
564	Mustrain model: isotropic equatorial: 22919.3 Refine? False
565	LG mixing coeff.: 1.0000 Refine? False
566
567	Hydrostatic/elastic strain:
568	names : D11 D22 D33 D12
569	values: 0.0006631 -0.0006876 0.001929 0.001055
570	refine: False False False False
571	Layer Displacement: 0.000 Refine? False
572
573	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 histogram Id: 0
574	=======================================================================================================================================
575	Instrument type: Debye-Scherrer
576	Histogram limits: 2.00 deg to 10.59 deg
577
578	Sample Parameters:
579	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
580	name : Scale Absorption DisplaceX DisplaceY
581	value : 1.0000 0.0000 0.0000 0.0000
582	refine: False False False False
583
584	Instrument Parameters:
585	name : Azimuth Lam Polariz. SH/L U V W X
586	value : 0.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
587	refine: False False False False False False False
588
589	name : Y Z Zero
590	value : 1.000000 0.000000 0.000000
591	refine: False False False
592
593	Background function: chebyschev-1 Refine? False
594	Coefficients: 119.822 -3.708 2.852
595	Fixed background file: ; mult: 1.000 Refine? False
596
597	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 histogram Id: 1
598	=======================================================================================================================================
599	Instrument type: Debye-Scherrer
600	Histogram limits: 2.00 deg to 10.59 deg
601
602	Sample Parameters:
603	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
604	name : Scale Absorption DisplaceX DisplaceY
605	value : 1.0000 0.0000 0.0000 0.0000
606	refine: False False False False
607
608	Instrument Parameters:
609	name : Azimuth Lam Polariz. SH/L U V W X
610	value : 10.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
611	refine: False False False False False False False
612
613	name : Y Z Zero
614	value : 1.000000 0.000000 0.000000
615	refine: False False False
616
617	Background function: chebyschev-1 Refine? False
618	Coefficients: 118.563 -5.460 3.595
619	Fixed background file: ; mult: 1.000 Refine? False
620
621	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 histogram Id: 2
622	=======================================================================================================================================
623	Instrument type: Debye-Scherrer
624	Histogram limits: 2.00 deg to 10.59 deg
625
626	Sample Parameters:
627	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
628	name : Scale Absorption DisplaceX DisplaceY
629	value : 1.0000 0.0000 0.0000 0.0000
630	refine: False False False False
631
632	Instrument Parameters:
633	name : Azimuth Lam Polariz. SH/L U V W X
634	value : 20.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
635	refine: False False False False False False False
636
637	name : Y Z Zero
638	value : 1.000000 0.000000 0.000000
639	refine: False False False
640
641	Background function: chebyschev-1 Refine? False
642	Coefficients: 117.479 -5.135 4.320
643	Fixed background file: ; mult: 1.000 Refine? False
644
645	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 histogram Id: 3
646	=======================================================================================================================================
647	Instrument type: Debye-Scherrer
648	Histogram limits: 2.00 deg to 10.59 deg
649
650	Sample Parameters:
651	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
652	name : Scale Absorption DisplaceX DisplaceY
653	value : 1.0000 0.0000 0.0000 0.0000
654	refine: False False False False
655
656	Instrument Parameters:
657	name : Azimuth Lam Polariz. SH/L U V W X
658	value : 30.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
659	refine: False False False False False False False
660
661	name : Y Z Zero
662	value : 1.000000 0.000000 0.000000
663	refine: False False False
664
665	Background function: chebyschev-1 Refine? False
666	Coefficients: 114.942 -6.422 2.050
667	Fixed background file: ; mult: 1.000 Refine? False
668
669	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 histogram Id: 4
670	=======================================================================================================================================
671	Instrument type: Debye-Scherrer
672	Histogram limits: 2.00 deg to 10.59 deg
673
674	Sample Parameters:
675	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
676	name : Scale Absorption DisplaceX DisplaceY
677	value : 1.0000 0.0000 0.0000 0.0000
678	refine: False False False False
679
680	Instrument Parameters:
681	name : Azimuth Lam Polariz. SH/L U V W X
682	value : 40.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
683	refine: False False False False False False False
684
685	name : Y Z Zero
686	value : 1.000000 0.000000 0.000000
687	refine: False False False
688
689	Background function: chebyschev-1 Refine? False
690	Coefficients: 112.935 -6.450 0.656
691	Fixed background file: ; mult: 1.000 Refine? False
692
693	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 histogram Id: 5
694	=======================================================================================================================================
695	Instrument type: Debye-Scherrer
696	Histogram limits: 2.00 deg to 10.59 deg
697
698	Sample Parameters:
699	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
700	name : Scale Absorption DisplaceX DisplaceY
701	value : 1.0000 0.0000 0.0000 0.0000
702	refine: False False False False
703
704	Instrument Parameters:
705	name : Azimuth Lam Polariz. SH/L U V W X
706	value : 50.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
707	refine: False False False False False False False
708
709	name : Y Z Zero
710	value : 1.000000 0.000000 0.000000
711	refine: False False False
712
713	Background function: chebyschev-1 Refine? False
714	Coefficients: 111.754 -7.534 1.099
715	Fixed background file: ; mult: 1.000 Refine? False
716
717	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 histogram Id: 6
718	=======================================================================================================================================
719	Instrument type: Debye-Scherrer
720	Histogram limits: 2.00 deg to 10.59 deg
721
722	Sample Parameters:
723	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
724	name : Scale Absorption DisplaceX DisplaceY
725	value : 1.0000 0.0000 0.0000 0.0000
726	refine: False False False False
727
728	Instrument Parameters:
729	name : Azimuth Lam Polariz. SH/L U V W X
730	value : 60.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
731	refine: False False False False False False False
732
733	name : Y Z Zero
734	value : 1.000000 0.000000 0.000000
735	refine: False False False
736
737	Background function: chebyschev-1 Refine? False
738	Coefficients: 110.676 -9.595 1.210
739	Fixed background file: ; mult: 1.000 Refine? False
740
741	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 histogram Id: 7
742	=======================================================================================================================================
743	Instrument type: Debye-Scherrer
744	Histogram limits: 2.00 deg to 10.59 deg
745
746	Sample Parameters:
747	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
748	name : Scale Absorption DisplaceX DisplaceY
749	value : 1.0000 0.0000 0.0000 0.0000
750	refine: False False False False
751
752	Instrument Parameters:
753	name : Azimuth Lam Polariz. SH/L U V W X
754	value : 70.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
755	refine: False False False False False False False
756
757	name : Y Z Zero
758	value : 1.000000 0.000000 0.000000
759	refine: False False False
760
761	Background function: chebyschev-1 Refine? False
762	Coefficients: 106.884 -8.565 -1.899
763	Fixed background file: ; mult: 1.000 Refine? False
764
765	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 histogram Id: 8
766	=======================================================================================================================================
767	Instrument type: Debye-Scherrer
768	Histogram limits: 2.00 deg to 10.59 deg
769
770	Sample Parameters:
771	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
772	name : Scale Absorption DisplaceX DisplaceY
773	value : 1.0000 0.0000 0.0000 0.0000
774	refine: False False False False
775
776	Instrument Parameters:
777	name : Azimuth Lam Polariz. SH/L U V W X
778	value : 80.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
779	refine: False False False False False False False
780
781	name : Y Z Zero
782	value : 1.000000 0.000000 0.000000
783	refine: False False False
784
785	Background function: chebyschev-1 Refine? False
786	Coefficients: 100.204 -11.487 -8.405
787	Fixed background file: ; mult: 1.000 Refine? False
788
789	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 histogram Id: 9
790	=======================================================================================================================================
791	Instrument type: Debye-Scherrer
792	Histogram limits: 2.00 deg to 10.59 deg
793
794	Sample Parameters:
795	Goniometer omega = 0.00, chi = 90.00, phi = 0.00
796	name : Scale Absorption DisplaceX DisplaceY
797	value : 1.0000 0.0000 0.0000 0.0000
798	refine: False False False False
799
800	Instrument Parameters:
801	name : Azimuth Lam Polariz. SH/L U V W X
802	value : 90.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
803	refine: False False False False False False False
804
805	name : Y Z Zero
806	value : 1.000000 0.000000 0.000000
807	refine: False False False
808
809	Background function: chebyschev-1 Refine? False
810	Coefficients: 96.608 -11.696 -9.735
811	Fixed background file: ; mult: 1.000 Refine? False
812
813	Refinement results:
814	---------------------------------------------------------------------------------------------------------------------------------------
815	Number of function calls: 5 No. of observations: 15000 No. of parameters: 61 User rejected: 0 Sp. gp. extinct: 0
816	Refinement time = 16.736s, 16.736s/cycle, for 1 cycles
817	wR = 9.09%, chi**2 = 19299.7, GOF = 1.14
818
819	Phases:
820	Result for phase: B2
821	=======================================================================================================================================
822
823	Atoms:
824	name x y z frac Uiso U11 U22 U33 U12 U13 U23
825	---------------------------------------------------------------------------------------------------------------------------------------
826	Ni1 Ni:
827	values: 0.00000 0.00000 0.00000 1.000 0.00500
828	sig :
829	Ti2 Ti:
830	values: 0.50000 0.50000 0.50000 1.000 0.00500
831	sig :
832
833	Density: 6.4909 g/cm**3
834
835	Spherical harmonics texture: Order: 12
836	names : omega chi phi
837	values: 0.000 0.000 0.000
838	esds :
839
840	Texture coefficients:
841	names : C(4,0,1) C(6,0,1) C(8,0,1) C(10,0,1) C(12,0,1) C(12,0,2)
842	values: -3.171 -2.994 1.680 1.653 -0.873 0.132
843	esds : 0.042 0.034 0.040 0.092 0.065 0.090
844	Texture index J = 3.134(37) Result for phase: B19'
845	=======================================================================================================================================
846
847	Atoms:
848	name x y z frac Uiso U11 U22 U33 U12 U13 U23
849	---------------------------------------------------------------------------------------------------------------------------------------
850	Ni1 Ni:
851	values: 0.97000 0.82090 0.25000 1.000 0.00500
852	sig :
853	Ti2 Ti:
854	values: 0.57870 0.28410 0.25000 1.000 0.00500
855	sig :
856
857	Density: 6.4445 g/cm**3
858
859	Spherical harmonics texture: Order: 10
860	names : omega chi phi
861	values: 0.000 0.000 0.000
862	esds :
863
864	Texture coefficients:
865	names : C(2,0,-2) C(2,0,0) C(2,0,2) C(4,0,-4) C(4,0,-2) C(4,0,0) C(4,0,2) C(4,0,4) C(6,0,-6) C(6,0,-4)
866	values: -0.366 -2.267 -2.295 -1.219 0.204 2.632 1.533 1.712 2.033 0.433
867	esds : 0.013 0.016 0.020 0.036 0.028 0.022 0.048 0.033 0.074 0.049
868	names : C(6,0,-2) C(6,0,0) C(6,0,2) C(6,0,4) C(6,0,6) C(8,0,-8) C(8,0,-6) C(8,0,-4) C(8,0,-2) C(8,0,0)
869	values: 0.161 -2.071 0.383 -1.140 -1.395 -0.186 -0.697 -0.691 0.923 1.641
870	esds : 0.035 0.025 0.056 0.035 0.072 0.057 0.076 0.067 0.075 0.035
871	names : C(8,0,2) C(8,0,4) C(8,0,6) C(8,0,8) C(10,0,-10) C(10,0,-8) C(10,0,-6) C(10,0,-4) C(10,0,-2) C(10,0,0)
872	values: 1.707 0.552 0.110 -2.006 1.030 -0.135 0.589 1.393 0.499 -0.981
873	esds : 0.093 0.064 0.083 0.071 0.131 0.054 0.137 0.108 0.098 0.033
874	names : C(10,0,2) C(10,0,4) C(10,0,6) C(10,0,8) C(10,0,10)
875	values: -0.782 -0.341 -0.850 -0.627 -0.778
876	esds : 0.134 0.072 0.130 0.067 0.112
877	Texture index J = 6.588(61)
878	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00
879	=======================================================================================================================================
880	Final refinement RF, RF^2 = 10.04%, 15.60% on 9 reflections
881	Durbin-Watson statistic = 0.208
882	Bragg intensity sum = 2.02e+04
883	Phase fraction : 0.049293, sig 0.0005111 Weight fraction : 0.28817, sig 0.00299
884
885	Spherical harmonics preferred orientation: Order: 0
886	names :
887	values:
888	sig :
889
890	Texture index J = 1.000(0)
891
892	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00
893	=======================================================================================================================================
894	Final refinement RF, RF^2 = 6.23%, 10.52% on 9 reflections
895	Durbin-Watson statistic = 0.099
896	Bragg intensity sum = 1.18e+04
897	Phase fraction : 0.039195, sig 0.00046173 Weight fraction : 0.27379, sig 0.00323
898
899	Spherical harmonics preferred orientation: Order: 0
900	names :
901	values:
902	sig :
903
904	Texture index J = 1.000(0)
905
906	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00
907	=======================================================================================================================================
908	Final refinement RF, RF^2 = 3.30%, 3.10% on 9 reflections
909	Durbin-Watson statistic = 0.040
910	Bragg intensity sum = 6.88e+03
911	Phase fraction : 0.042601, sig 0.0008868 Weight fraction : 0.31434, sig 0.00654
912
913	Spherical harmonics preferred orientation: Order: 0
914	names :
915	values:
916	sig :
917
918	Texture index J = 1.000(0)
919
920	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00
921	=======================================================================================================================================
922	Final refinement RF, RF^2 = 4.30%, 15.70% on 9 reflections
923	Durbin-Watson statistic = 0.045
924	Bragg intensity sum = 7.04e+03
925	Phase fraction : 0.040908, sig 0.00085581 Weight fraction : 0.29080, sig 0.00608
926
927	Spherical harmonics preferred orientation: Order: 0
928	names :
929	values:
930	sig :
931
932	Texture index J = 1.000(0)
933
934	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00
935	=======================================================================================================================================
936	Final refinement RF, RF^2 = 6.70%, 9.25% on 9 reflections
937	Durbin-Watson statistic = 0.105
938	Bragg intensity sum = 1.09e+04
939	Phase fraction : 0.042697, sig 0.00070282 Weight fraction : 0.29978, sig 0.00493
940
941	Spherical harmonics preferred orientation: Order: 0
942	names :
943	values:
944	sig :
945
946	Texture index J = 1.000(0)
947
948	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00
949	=======================================================================================================================================
950	Final refinement RF, RF^2 = 12.44%, 17.08% on 9 reflections
951	Durbin-Watson statistic = 0.079
952	Bragg intensity sum = 1.43e+04
953	Phase fraction : 0.044871, sig 0.00048009 Weight fraction : 0.33063, sig 0.00354
954
955	Spherical harmonics preferred orientation: Order: 0
956	names :
957	values:
958	sig :
959
960	Texture index J = 1.000(0)
961
962	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00
963	=======================================================================================================================================
964	Final refinement RF, RF^2 = 16.09%, 20.65% on 9 reflections
965	Durbin-Watson statistic = 0.065
966	Bragg intensity sum = 1.2e+04
967	Phase fraction : 0.038387, sig 0.00054406 Weight fraction : 0.30800, sig 0.00437
968
969	Spherical harmonics preferred orientation: Order: 0
970	names :
971	values:
972	sig :
973
974	Texture index J = 1.000(0)
975
976	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00
977	=======================================================================================================================================
978	Final refinement RF, RF^2 = 22.37%, 35.56% on 9 reflections
979	Durbin-Watson statistic = 0.086
980	Bragg intensity sum = 8.75e+03
981	Phase fraction : 0.036205, sig 0.00063275 Weight fraction : 0.34974, sig 0.00611
982
983	Spherical harmonics preferred orientation: Order: 0
984	names :
985	values:
986	sig :
987
988	Texture index J = 1.000(0)
989
990	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00
991	=======================================================================================================================================
992	Final refinement RF, RF^2 = 11.71%, 21.50% on 9 reflections
993	Durbin-Watson statistic = 0.082
994	Bragg intensity sum = 7.52e+03
995	Phase fraction : 0.036551, sig 0.00070079 Weight fraction : 0.31530, sig 0.00605
996
997	Spherical harmonics preferred orientation: Order: 0
998	names :
999	values:
1000	sig :
1001
1002	Texture index J = 1.000(0)
1003
1004	Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00
1005	=======================================================================================================================================
1006	Final refinement RF, RF^2 = 5.87%, 11.22% on 9 reflections
1007	Durbin-Watson statistic = 0.104
1008	Bragg intensity sum = 8.49e+03
1009	Phase fraction : 0.040145, sig 0.0011988 Weight fraction : 0.28383, sig 0.00848
1010
1011	Spherical harmonics preferred orientation: Order: 0
1012	names :
1013	values:
1014	sig :
1015
1016	Texture index J = 1.000(0)
1017
1018	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00
1019	=======================================================================================================================================
1020	Final refinement RF, RF^2 = 32.05%, 94.35% on 74 reflections
1021	Durbin-Watson statistic = 0.208
1022	Bragg intensity sum = 3.8e+04
1023	Phase fraction : 0.060881, sig 0.00044687 Weight fraction : 0.71183, sig 0.00522
1024
1025	Spherical harmonics preferred orientation: Order: 0
1026	names :
1027	values:
1028	sig :
1029
1030	Texture index J = 1.000(0)
1031
1032	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00
1033	=======================================================================================================================================
1034	Final refinement RF, RF^2 = 8.15%, 14.35% on 74 reflections
1035	Durbin-Watson statistic = 0.099
1036	Bragg intensity sum = 2.85e+04
1037	Phase fraction : 0.051981, sig 0.00040392 Weight fraction : 0.72621, sig 0.00564
1038
1039	Spherical harmonics preferred orientation: Order: 0
1040	names :
1041	values:
1042	sig :
1043
1044	Texture index J = 1.000(0)
1045
1046	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00
1047	=======================================================================================================================================
1048	Final refinement RF, RF^2 = 11.42%, 21.18% on 74 reflections
1049	Durbin-Watson statistic = 0.040
1050	Bragg intensity sum = 2.02e+04
1051	Phase fraction : 0.046463, sig 0.00054834 Weight fraction : 0.68566, sig 0.00809
1052
1053	Spherical harmonics preferred orientation: Order: 0
1054	names :
1055	values:
1056	sig :
1057
1058	Texture index J = 1.000(0)
1059
1060	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00
1061	=======================================================================================================================================
1062	Final refinement RF, RF^2 = 13.17%, 61.42% on 74 reflections
1063	Durbin-Watson statistic = 0.045
1064	Bragg intensity sum = 2.14e+04
1065	Phase fraction : 0.049883, sig 0.00052342 Weight fraction : 0.70920, sig 0.00744
1066
1067	Spherical harmonics preferred orientation: Order: 0
1068	names :
1069	values:
1070	sig :
1071
1072	Texture index J = 1.000(0)
1073
1074	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00
1075	=======================================================================================================================================
1076	Final refinement RF, RF^2 = 6.46%, 8.70% on 74 reflections
1077	Durbin-Watson statistic = 0.105
1078	Bragg intensity sum = 2.7e+04
1079	Phase fraction : 0.049866, sig 0.00043724 Weight fraction : 0.70022, sig 0.00614
1080
1081	Spherical harmonics preferred orientation: Order: 0
1082	names :
1083	values:
1084	sig :
1085
1086	Texture index J = 1.000(0)
1087
1088	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00
1089	=======================================================================================================================================
1090	Final refinement RF, RF^2 = 10.62%, 25.20% on 74 reflections
1091	Durbin-Watson statistic = 0.079
1092	Bragg intensity sum = 2.89e+04
1093	Phase fraction : 0.045421, sig 0.00038714 Weight fraction : 0.66937, sig 0.00571
1094
1095	Spherical harmonics preferred orientation: Order: 0
1096	names :
1097	values:
1098	sig :
1099
1100	Texture index J = 1.000(0)
1101
1102	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00
1103	=======================================================================================================================================
1104	Final refinement RF, RF^2 = 14.76%, 42.35% on 74 reflections
1105	Durbin-Watson statistic = 0.065
1106	Bragg intensity sum = 2.72e+04
1107	Phase fraction : 0.043122, sig 0.00036137 Weight fraction : 0.69200, sig 0.00580
1108
1109	Spherical harmonics preferred orientation: Order: 0
1110	names :
1111	values:
1112	sig :
1113
1114	Texture index J = 1.000(0)
1115
1116	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00
1117	=======================================================================================================================================
1118	Final refinement RF, RF^2 = 16.38%, 35.84% on 74 reflections
1119	Durbin-Watson statistic = 0.086
1120	Bragg intensity sum = 2.01e+04
1121	Phase fraction : 0.033657, sig 0.00035953 Weight fraction : 0.65026, sig 0.00695
1122
1123	Spherical harmonics preferred orientation: Order: 0
1124	names :
1125	values:
1126	sig :
1127
1128	Texture index J = 1.000(0)
1129
1130	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00
1131	=======================================================================================================================================
1132	Final refinement RF, RF^2 = 15.80%, 36.84% on 74 reflections
1133	Durbin-Watson statistic = 0.082
1134	Bragg intensity sum = 2.43e+04
1135	Phase fraction : 0.039686, sig 0.00037986 Weight fraction : 0.68470, sig 0.00655
1136
1137	Spherical harmonics preferred orientation: Order: 0
1138	names :
1139	values:
1140	sig :
1141
1142	Texture index J = 1.000(0)
1143
1144	Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00
1145	=======================================================================================================================================
1146	Final refinement RF, RF^2 = 18.78%, 64.47% on 74 reflections
1147	Durbin-Watson statistic = 0.104
1148	Bragg intensity sum = 3.25e+04
1149	Phase fraction : 0.050647, sig 0.00050993 Weight fraction : 0.71617, sig 0.00721
1150
1151	Spherical harmonics preferred orientation: Order: 0
1152	names :
1153	values:
1154	sig :
1155
1156	Texture index J = 1.000(0)
1157
1158	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 histogram Id: 0
1159	=======================================================================================================================================
1160	PWDR histogram weight factor = 1.000
1161	Final refinement wR = 8.26% on 1500 observations in this histogram
1162	Other residuals: R = 5.85%, R-bkg = 7.85%, wR-bkg = 8.26% wRmin = 7.32%
1163	Instrument type: Debye-Scherrer
1164
1165	Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)
1166	Element: Ni Ti
1167	f' : 0.021 0.002
1168	f" : 0.077 0.027
1169	Background sums: empirical 1.78e+05, Debye 0, peaks 0, Total 1.78e+05
1170
1171	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 histogram Id: 1
1172	=======================================================================================================================================
1173	PWDR histogram weight factor = 1.000
1174	Final refinement wR = 6.01% on 1500 observations in this histogram
1175	Other residuals: R = 4.22%, R-bkg = 5.64%, wR-bkg = 6.01% wRmin = 7.78%
1176	Instrument type: Debye-Scherrer
1177
1178	Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)
1179	Element: Ni Ti
1180	f' : 0.021 0.002
1181	f" : 0.077 0.027
1182	Background sums: empirical 1.76e+05, Debye 0, peaks 0, Total 1.76e+05
1183
1184	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 histogram Id: 2
1185	=======================================================================================================================================
1186	PWDR histogram weight factor = 1.000
1187	Final refinement wR = 7.46% on 1500 observations in this histogram
1188	Other residuals: R = 5.07%, R-bkg = 7.84%, wR-bkg = 7.46% wRmin = 8.18%
1189	Instrument type: Debye-Scherrer
1190
1191	Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)
1192	Element: Ni Ti
1193	f' : 0.021 0.002
1194	f" : 0.077 0.027
1195	Background sums: empirical 1.74e+05, Debye 0, peaks 0, Total 1.74e+05
1196
1197	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 histogram Id: 3
1198	=======================================================================================================================================
1199	PWDR histogram weight factor = 1.000
1200	Final refinement wR = 7.94% on 1500 observations in this histogram
1201	Other residuals: R = 5.26%, R-bkg = 8.18%, wR-bkg = 7.94% wRmin = 8.18%
1202	Instrument type: Debye-Scherrer
1203
1204	Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)
1205	Element: Ni Ti
1206	f' : 0.021 0.002
1207	f" : 0.077 0.027
1208	Background sums: empirical 1.71e+05, Debye 0, peaks 0, Total 1.71e+05
1209
1210	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 histogram Id: 4
1211	=======================================================================================================================================
1212	PWDR histogram weight factor = 1.000
1213	Final refinement wR = 7.33% on 1500 observations in this histogram
1214	Other residuals: R = 5.11%, R-bkg = 7.43%, wR-bkg = 7.33% wRmin = 8.00%
1215	Instrument type: Debye-Scherrer
1216
1217	Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)
1218	Element: Ni Ti
1219	f' : 0.021 0.002
1220	f" : 0.077 0.027
1221	Background sums: empirical 1.69e+05, Debye 0, peaks 0, Total 1.69e+05
1222
1223	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 histogram Id: 5
1224	=======================================================================================================================================
1225	PWDR histogram weight factor = 1.000
1226	Final refinement wR = 8.72% on 1500 observations in this histogram
1227	Other residuals: R = 6.22%, R-bkg = 8.12%, wR-bkg = 8.72% wRmin = 7.87%
1228	Instrument type: Debye-Scherrer
1229
1230	Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)
1231	Element: Ni Ti
1232	f' : 0.021 0.002
1233	f" : 0.077 0.027
1234	Background sums: empirical 1.67e+05, Debye 0, peaks 0, Total 1.67e+05
1235
1236	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 histogram Id: 6
1237	=======================================================================================================================================
1238	PWDR histogram weight factor = 1.000
1239	Final refinement wR = 10.87% on 1500 observations in this histogram
1240	Other residuals: R = 7.42%, R-bkg = 10.96%, wR-bkg = 10.87% wRmin = 8.01%
1241	Instrument type: Debye-Scherrer
1242
1243	Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)
1244	Element: Ni Ti
1245	f' : 0.021 0.002
1246	f" : 0.077 0.027
1247	Background sums: empirical 1.65e+05, Debye 0, peaks 0, Total 1.65e+05
1248
1249	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 histogram Id: 7
1250	=======================================================================================================================================
1251	PWDR histogram weight factor = 1.000
1252	Final refinement wR = 9.89% on 1500 observations in this histogram
1253	Other residuals: R = 6.65%, R-bkg = 10.30%, wR-bkg = 9.89% wRmin = 8.41%
1254	Instrument type: Debye-Scherrer
1255
1256	Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)
1257	Element: Ni Ti
1258	f' : 0.021 0.002
1259	f" : 0.077 0.027
1260	Background sums: empirical 1.61e+05, Debye 0, peaks 0, Total 1.61e+05
1261
1262	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 histogram Id: 8
1263	=======================================================================================================================================
1264	PWDR histogram weight factor = 1.000
1265	Final refinement wR = 10.82% on 1500 observations in this histogram
1266	Other residuals: R = 7.52%, R-bkg = 11.51%, wR-bkg = 10.82% wRmin = 8.40%
1267	Instrument type: Debye-Scherrer
1268
1269	Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)
1270	Element: Ni Ti
1271	f' : 0.021 0.002
1272	f" : 0.077 0.027
1273	Background sums: empirical 1.54e+05, Debye 0, peaks 0, Total 1.54e+05
1274
1275	Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 histogram Id: 9
1276	=======================================================================================================================================
1277	PWDR histogram weight factor = 1.000
1278	Final refinement wR = 12.32% on 1500 observations in this histogram
1279	Other residuals: R = 8.70%, R-bkg = 12.71%, wR-bkg = 12.32% wRmin = 8.18%
1280	Instrument type: Debye-Scherrer
1281
1282	Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)
1283	Element: Ni Ti
1284	f' : 0.021 0.002
1285	f" : 0.077 0.027
1286	Background sums: empirical 1.5e+05, Debye 0, peaks 0, Total 1.5e+05

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

Context Navigation

source: Tutorials/2DTexture/data/NiTi-C.lst

Download in other formats: