Na₂Ca₃Al₂F₁₄ [I2₁3]

Fit result

Overall status	Success
time	15 s
iterations	2
stopped by	χ² change (2.72e-07)
last largest shift/s.u.	0.0423
reduced χ²	9.50
Rwp	7.69 %
Rwp, wish_1_10	4.65 %
Rwp, wish_2_9	6.44 %
Rwp, wish_3_8	7.89 %
Rwp, wish_4_7	8.10 %
Rwp, wish_5_6	8.28 %

Fitted parameters

#	datablock	category	entry	parameter	units	start	value	s.u.	change
1	ncaf	atom_site	Ca1	fract_x		0.46663	0.46646	0.00017
2	ncaf	atom_site	Ca1	adp_iso	Å²	0.500	1.02	0.05	103.2%
3	ncaf	atom_site	Al1	fract_x		0.25292	0.2520	0.0003	0.4%
4	ncaf	atom_site	Al1	adp_iso	Å²	0.500	0.91	0.05	82.7%
5	ncaf	atom_site	Na1	fract_x		0.08396	0.08517	0.00016	1.4%
6	ncaf	atom_site	Na1	adp_iso	Å²	0.500	2.35	0.10	370.5%
7	ncaf	atom_site	F1	fract_x		0.13717	0.13758	0.00012	0.3%
8	ncaf	atom_site	F1	fract_y		0.30483	0.30553	0.00011	0.2%
9	ncaf	atom_site	F1	fract_z		0.11899	0.11961	0.00013	0.5%
10	ncaf	atom_site	F1	adp_iso	Å²	0.500	1.01	0.04	103.0%
11	ncaf	atom_site	F2	fract_x		0.36238	0.36229	0.00016
12	ncaf	atom_site	F2	fract_y		0.36343	0.36316	0.00013	0.1%
13	ncaf	atom_site	F2	fract_z		0.18614	0.18696	0.00013	0.4%
14	ncaf	atom_site	F2	adp_iso	Å²	0.500	1.53	0.04	205.2%
15	ncaf	atom_site	F3	fract_x		0.46147	0.46108	0.00008	0.1%
16	ncaf	atom_site	F3	adp_iso	Å²	0.500	1.03	0.05	105.2%
17	wish_1_10	instrument		calib_d_to_tof_offset	µs	13.2491	14	4	3.2%
18	wish_1_10	instrument		calib_d_to_tof_linear	µs/Å	4.99×10³	4.9853×10³	0.0009×10³
19	wish_1_10	linked_structure	ncaf	scale		37.709	37.1	0.4	1.7%
20	wish_1_10	background	2	intensity		64.637	120	70	84.5%
21	wish_1_10	background	3	intensity		116.79	150	50	25.6%
22	wish_1_10	background	4	intensity		79.379	120	50	57.4%
23	wish_1_10	background	5	intensity		248.47	290	60	17.5%
24	wish_1_10	background	6	intensity		176.27	200	40	15.5%
25	wish_1_10	background	7	intensity		126.1	170	40	35.9%
26	wish_1_10	background	8	intensity		221.27	240	30	6.7%
27	wish_1_10	background	9	intensity		208.27	220	30	4.0%
28	wish_1_10	background	10	intensity		201.38	212	19	5.1%
29	wish_1_10	background	11	intensity		253.4	256	13	0.9%
30	wish_1_10	background	12	intensity		225.46	231	12	2.4%
31	wish_1_10	background	13	intensity		217.87	221	9	1.4%
32	wish_1_10	background	14	intensity		231.77	232	8	0.3%
33	wish_1_10	background	15	intensity		235.78	237	6	0.7%
34	wish_1_10	background	16	intensity		237.98	235	5	1.4%
35	wish_1_10	background	17	intensity		240.01	239	4	0.5%
36	wish_1_10	background	18	intensity		226.5	227	3	0.1%
37	wish_1_10	background	19	intensity		221.41	222	3	0.1%
38	wish_1_10	background	20	intensity		229.29	228	3	0.7%
39	wish_1_10	background	21	intensity		224.93	225	3	0.1%
40	wish_1_10	background	22	intensity		216.21	216	3
41	wish_1_10	background	23	intensity		216.94	217	3
42	wish_1_10	background	24	intensity		213.46	213	3
43	wish_1_10	background	25	intensity		216.22	216	3
44	wish_1_10	background	26	intensity		212.99	213	4
45	wish_1_10	background	27	intensity		212.39	212	4
46	wish_1_10	background	28	intensity		212.59	213	5
47	wish_1_10	background	29	intensity		211.31	211	6
48	wish_1_10	background	30	intensity		210.98	211	7
49	wish_1_10	background	31	intensity		222.94	223	9
50	wish_1_10	background	32	intensity		210.33	210	12
51	wish_1_10	background	33	intensity		222.22	222	18
52	wish_1_10	background	34	intensity		254.91	250	30
53	wish_1_10	background	35	intensity		119.61	120	40
54	wish_2_9	peak		rise_alpha_0		0.054377	0.041	0.007	25.2%
55	wish_2_9	peak		rise_alpha_1		-0.0052706	0.024	0.011	556.5%
56	wish_2_9	peak		decay_beta_0		0.0053349	0.00532	0.00005	0.2%
57	wish_2_9	peak		decay_beta_1		0.082287	0.0823	0.0018
58	wish_2_9	peak		broad_gauss_sigma_1	µs²/Å²	66.646	71	12	6.0%
59	wish_2_9	peak		broad_gauss_sigma_2	µs²/Å⁴	23.452	23.0	0.9	2.1%
60	wish_2_9	peak		broad_lorentz_gamma_1	µs/Å	1.8606	1.7	0.6	9.1%
61	wish_2_9	instrument		calib_d_to_tof_offset	µs	17.6324	13.8	1.6	21.8%
62	wish_2_9	instrument		calib_d_to_tof_linear	µs/Å	1.04×10⁴	1.03898×10⁴	0.00009×10⁴
63	wish_2_9	linked_structure	ncaf	scale		29.959	36.2	0.4	20.8%
64	wish_2_9	absorption		abscor1	Å⁻¹	-0.0313	-0.0039	0.0019	87.5%
65	wish_2_9	background	1	intensity		128.53	250	50	94.9%
66	wish_2_9	background	2	intensity		207.08	270	40	30.4%
67	wish_2_9	background	3	intensity		320.44	380	30	17.9%
68	wish_2_9	background	4	intensity		366.62	385	15	5.0%
69	wish_2_9	background	5	intensity		333.06	338	11	1.4%
70	wish_2_9	background	6	intensity		323.95	332	10	2.6%
71	wish_2_9	background	7	intensity		363.42	366	8	0.8%
72	wish_2_9	background	8	intensity		391.32	392	7	0.2%
73	wish_2_9	background	9	intensity		343.5	342	5	0.4%
74	wish_2_9	background	10	intensity		281	282	4	0.2%
75	wish_2_9	background	11	intensity		266.24	265	4	0.3%
76	wish_2_9	background	12	intensity		258.97	259	3	0.2%
77	wish_2_9	background	13	intensity		253.32	253.7	1.9	0.2%
78	wish_2_9	background	14	intensity		237.45	237.4	1.8
79	wish_2_9	background	15	intensity		227.91	227.9	1.6
80	wish_2_9	background	16	intensity		221.35	221	2	0.1%
81	wish_2_9	background	17	intensity		219.67	220	3	0.3%
82	wish_2_9	background	18	intensity		224.19	226	4	0.9%
83	wish_2_9	background	19	intensity		219.51	219	5	0.3%
84	wish_2_9	background	20	intensity		219.76	220	8	0.1%
85	wish_2_9	background	21	intensity		218.81	219	13	0.1%
86	wish_2_9	background	22	intensity		164.23	160	40	0.1%
87	wish_3_8	peak		rise_alpha_0		-0.011649	-0.0122	0.0008	4.4%
88	wish_3_8	peak		rise_alpha_1		0.12157	0.123	0.004	1.1%
89	wish_3_8	peak		decay_beta_0		0.0061157	0.00599	0.00004	2.0%
90	wish_3_8	peak		decay_beta_1		0.025305	0.0277	0.0006	9.4%
91	wish_3_8	peak		broad_gauss_sigma_1	µs²/Å²	64.269	62	6	3.0%
92	wish_3_8	peak		broad_gauss_sigma_2	µs²/Å⁴	17.011	16.9	0.9	0.9%
93	wish_3_8	instrument		calib_d_to_tof_offset	µs	-13.4582	-12.7	0.7	5.5%
94	wish_3_8	instrument		calib_d_to_tof_linear	µs/Å	1.51×10⁴	1.51053×10⁴	0.00004×10⁴
95	wish_3_8	linked_structure	ncaf	scale		29.988	37.4	0.4	24.6%
96	wish_3_8	absorption		abscor1	Å⁻¹	-0.0223	0.0011	0.0013	105.1%
97	wish_3_8	background	1	intensity		342.01	440	40	28.9%
98	wish_3_8	background	2	intensity		416.86	510	30	22.9%
99	wish_3_8	background	3	intensity		378.16	417	15	10.2%
100	wish_3_8	background	4	intensity		427.24	474	11	11.0%
101	wish_3_8	background	5	intensity		383.44	407	7	6.3%
102	wish_3_8	background	6	intensity		369.57	377	6	2.1%
103	wish_3_8	background	7	intensity		342.84	346	5	0.9%
104	wish_3_8	background	8	intensity		325.75	332	4	1.8%
105	wish_3_8	background	9	intensity		335.18	336	4	0.2%
106	wish_3_8	background	10	intensity		353.82	353	3	0.1%
107	wish_3_8	background	11	intensity		300.14	298	3	0.6%
108	wish_3_8	background	12	intensity		284.72	283	3	0.5%
109	wish_3_8	background	13	intensity		254.14	254	2	0.2%
110	wish_3_8	background	14	intensity		253.86	254	2	0.2%
111	wish_3_8	background	15	intensity		235.53	235	3	0.1%
112	wish_3_8	background	16	intensity		240.56	241	3
113	wish_3_8	background	17	intensity		239.32	239	3
114	wish_3_8	background	18	intensity		242.84	243	5
115	wish_3_8	background	19	intensity		241.01	241	6
116	wish_3_8	background	20	intensity		235.82	235	8	0.2%
117	wish_3_8	background	21	intensity		235.86	239	14	1.4%
118	wish_3_8	background	22	intensity		239.2	250	40	2.7%
119	wish_4_7	peak		rise_alpha_0		-0.010547	-0.0116	0.0009	10.0%
120	wish_4_7	peak		rise_alpha_1		0.11974	0.123	0.003	2.5%
121	wish_4_7	peak		decay_beta_0		0.0066357	0.00643	0.00003	3.1%
122	wish_4_7	peak		decay_beta_1		0.011777	0.0147	0.0003	24.6%
123	wish_4_7	peak		broad_gauss_sigma_1	µs²/Å²	28.037	29	5	4.7%
124	wish_4_7	peak		broad_gauss_sigma_2	µs²/Å⁴	18.793	18.2	1.0	3.2%
125	wish_4_7	instrument		calib_d_to_tof_offset	µs	-16.6201	-15.1	0.5	9.4%
126	wish_4_7	instrument		calib_d_to_tof_linear	µs/Å	1.87×10⁴	1.86601×10⁴	0.00004×10⁴
127	wish_4_7	linked_structure	ncaf	scale		29.425	37.9	0.4	28.9%
128	wish_4_7	absorption		abscor1	Å⁻¹	-0.0194	0.0044	0.0013	122.9%
129	wish_4_7	background	1	intensity		386.74	490	40	26.2%
130	wish_4_7	background	2	intensity		445.1	570	30	27.1%
131	wish_4_7	background	3	intensity		419.49	490	30	17.7%
132	wish_4_7	background	4	intensity		458.25	559	18	21.9%
133	wish_4_7	background	5	intensity		464.72	529	14	13.9%
134	wish_4_7	background	6	intensity		406.99	445	11	9.4%
135	wish_4_7	background	7	intensity		407.92	460	10	12.7%
136	wish_4_7	background	8	intensity		384.16	412	9	7.4%
137	wish_4_7	background	9	intensity		444.73	511	9	14.9%
138	wish_4_7	background	10	intensity		386.13	396	6	2.6%
139	wish_4_7	background	11	intensity		368.69	391	5	6.1%
140	wish_4_7	background	12	intensity		382.9	385	4	0.5%
141	wish_4_7	background	13	intensity		346.44	349	4	0.8%
142	wish_4_7	background	14	intensity		327.69	332	4	1.2%
143	wish_4_7	background	15	intensity		306.84	309	4	0.6%
144	wish_4_7	background	16	intensity		357.9	355	4	0.7%
145	wish_4_7	background	17	intensity		318.39	318	3	0.3%
146	wish_4_7	background	18	intensity		292.82	290	3	1.0%
147	wish_4_7	background	19	intensity		260.51	260	3	0.3%
148	wish_4_7	background	20	intensity		256.57	256	3	0.4%
149	wish_4_7	background	21	intensity		245.41	246	3	0.1%
150	wish_4_7	background	22	intensity		263.39	264	3	0.2%
151	wish_4_7	background	23	intensity		250.17	250	3
152	wish_4_7	background	24	intensity		257.22	258	4	0.1%
153	wish_4_7	background	25	intensity		257.27	257	5	0.1%
154	wish_4_7	background	26	intensity		253.92	255	6	0.2%
155	wish_4_7	background	27	intensity		258.4	260	11	0.5%
156	wish_4_7	background	28	intensity		241.26	240	30	0.3%
157	wish_5_6	peak		rise_alpha_0		-0.0081085	-0.0095	0.0008	17.1%
158	wish_5_6	peak		rise_alpha_1		0.10659	0.1102	0.0019	3.4%
159	wish_5_6	peak		decay_beta_0		0.0068675	0.00667	0.00003	2.8%
160	wish_5_6	peak		decay_beta_1		0.0077614	0.0101	0.0002	29.7%
161	wish_5_6	peak		broad_gauss_sigma_2	µs²/Å⁴	15.844	15.7	0.7	0.8%
162	wish_5_6	instrument		calib_d_to_tof_offset	µs	-14.9278	-13.7	0.5	8.2%
163	wish_5_6	instrument		calib_d_to_tof_linear	µs/Å	2.08×10⁴	2.07730×10⁴	0.00003×10⁴
164	wish_5_6	linked_structure	ncaf	scale		29.69	39.8	0.5	33.9%
165	wish_5_6	absorption		abscor1	Å⁻¹	-0.0169	0.0100	0.0014	159.0%
166	wish_5_6	background	1	intensity		499.09	610	30	22.8%
167	wish_5_6	background	2	intensity		425.28	512	18	20.4%
168	wish_5_6	background	3	intensity		386.17	470	40	22.7%
169	wish_5_6	background	4	intensity		481.34	561	15	16.5%
170	wish_5_6	background	5	intensity		459.69	551	13	19.9%
171	wish_5_6	background	6	intensity		448.95	509	11	13.3%
172	wish_5_6	background	7	intensity		398.08	435	8	9.2%
173	wish_5_6	background	8	intensity		413.29	465	8	12.6%
174	wish_5_6	background	9	intensity		377.81	400	8	6.0%
175	wish_5_6	background	10	intensity		430.23	478	10	11.0%
176	wish_5_6	background	11	intensity		429.52	484	7	12.7%
177	wish_5_6	background	12	intensity		376.08	382	5	1.5%
178	wish_5_6	background	13	intensity		365.61	386	5	5.6%
179	wish_5_6	background	14	intensity		378.28	378	4	0.1%
180	wish_5_6	background	15	intensity		344.14	344	3
181	wish_5_6	background	16	intensity		324.57	327	3	0.8%
182	wish_5_6	background	17	intensity		312.01	310	3	0.7%
183	wish_5_6	background	18	intensity		324.57	323	3	0.6%
184	wish_5_6	background	19	intensity		285.98	284	3	0.8%
185	wish_5_6	background	20	intensity		273.92	272	3	0.8%
186	wish_5_6	background	21	intensity		256.64	257	3	0.2%
187	wish_5_6	background	22	intensity		260.1	259	3	0.3%
188	wish_5_6	background	23	intensity		260.21	261	4	0.4%
189	wish_5_6	background	24	intensity		261.91	262	4	0.1%
190	wish_5_6	background	25	intensity		261.93	263	5	0.4%
191	wish_5_6	background	26	intensity		268.09	268	5	0.1%
192	wish_5_6	background	27	intensity		268	269	6	0.4%
193	wish_5_6	background	28	intensity		262.46	261	12	0.4%

startthe value before the fit
valuethe fitted value
s.u.its standard uncertainty
changehow far the fit moved it, in % of the start: up, down
s.u.in red: a poorly determined or strongly correlated parameter; its title says why