Na₂Ca₃Al₂F₁₄ [I2₁3]

Fit result

Overall status	Success
time	10 s
iterations	5
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		0.466626	0.46646	0.00017
2	ncaf	atom_site	Ca1	adp_iso	Å²	0.5	1.02	0.05	103.2% ↑
3	ncaf	atom_site	Al1	fract_x		0.252925	0.2520	0.0003	0.4% ↓
4	ncaf	atom_site	Al1	adp_iso	Å²	0.5	0.91	0.05	82.7% ↑
5	ncaf	atom_site	Na1	fract_x		0.0839569	0.08517	0.00016	1.4% ↑
6	ncaf	atom_site	Na1	adp_iso	Å²	0.5	2.35	0.10	370.5% ↑
7	ncaf	atom_site	F1	fract_x		0.137172	0.13758	0.00012	0.3% ↑
8	ncaf	atom_site	F1	fract_y		0.304832	0.30553	0.00011	0.2% ↑
9	ncaf	atom_site	F1	fract_z		0.118993	0.11961	0.00013	0.5% ↑
10	ncaf	atom_site	F1	adp_iso	Å²	0.5	1.01	0.04	103.0% ↑
11	ncaf	atom_site	F2	fract_x		0.362383	0.36229	0.00016
12	ncaf	atom_site	F2	fract_y		0.363432	0.36316	0.00013	0.1% ↓
13	ncaf	atom_site	F2	fract_z		0.186143	0.18696	0.00013	0.4% ↑
14	ncaf	atom_site	F2	adp_iso	Å²	0.5	1.53	0.04	205.2% ↑
15	ncaf	atom_site	F3	fract_x		0.461473	0.46108	0.00008	0.1% ↓
16	ncaf	atom_site	F3	adp_iso	Å²	0.5	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		37.7088	37.1	0.4	1.7% ↓
20	wish_1_10	background	2	intensity		64.6368	120	70	84.5% ↑
21	wish_1_10	background	3	intensity		116.785	150	50	25.6% ↑
22	wish_1_10	background	4	intensity		79.379	120	50	57.4% ↑
23	wish_1_10	background	5	intensity		248.469	290	60	17.5% ↑
24	wish_1_10	background	6	intensity		176.266	200	40	15.5% ↑
25	wish_1_10	background	7	intensity		126.095	170	40	35.9% ↑
26	wish_1_10	background	8	intensity		221.266	240	30	6.7% ↑
27	wish_1_10	background	9	intensity		208.27	220	30	4.0% ↑
28	wish_1_10	background	10	intensity		201.378	212	19	5.1% ↑
29	wish_1_10	background	11	intensity		253.401	256	13	0.9% ↑
30	wish_1_10	background	12	intensity		225.462	231	12	2.4% ↑
31	wish_1_10	background	13	intensity		217.872	221	9	1.4% ↑
32	wish_1_10	background	14	intensity		231.771	232	8	0.3% ↑
33	wish_1_10	background	15	intensity		235.782	237	6	0.7% ↑
34	wish_1_10	background	16	intensity		237.98	235	5	1.4% ↓
35	wish_1_10	background	17	intensity		240.005	239	4	0.5% ↓
36	wish_1_10	background	18	intensity		226.498	227	3	0.1% ↑
37	wish_1_10	background	19	intensity		221.412	222	3	0.1% ↑
38	wish_1_10	background	20	intensity		229.293	228	3	0.7% ↓
39	wish_1_10	background	21	intensity		224.927	225	3	0.1% ↓
40	wish_1_10	background	22	intensity		216.209	216	3
41	wish_1_10	background	23	intensity		216.937	217	3
42	wish_1_10	background	24	intensity		213.463	213	3
43	wish_1_10	background	25	intensity		216.22	216	3
44	wish_1_10	background	26	intensity		212.989	213	4
45	wish_1_10	background	27	intensity		212.388	212	4
46	wish_1_10	background	28	intensity		212.595	213	5
47	wish_1_10	background	29	intensity		211.309	211	6
48	wish_1_10	background	30	intensity		210.982	211	7
49	wish_1_10	background	31	intensity		222.941	223	9
50	wish_1_10	background	32	intensity		210.33	210	12
51	wish_1_10	background	33	intensity		222.218	222	18
52	wish_1_10	background	34	intensity		254.907	250	30
53	wish_1_10	background	35	intensity		119.61	120	40
54	wish_2_9	peak		rise_alpha_0		0.0543775	0.041	0.007	25.2% ↓
55	wish_2_9	peak		rise_alpha_1		-0.00527088	0.024	0.011	556.4% ↑
56	wish_2_9	peak		decay_beta_0		0.00533494	0.00532	0.00005	0.2% ↓
57	wish_2_9	peak		decay_beta_1		0.0822872	0.0823	0.0018
58	wish_2_9	peak		broad_gauss_sigma_1	µs²/Å²	66.6454	71	12	6.0% ↑
59	wish_2_9	peak		broad_gauss_sigma_2	µs²/Å⁴	23.4519	23.0	0.9	2.1% ↓
60	wish_2_9	peak		broad_lorentz_gamma_1	µs/Å	1.86065	1.7	0.6	9.1% ↓
61	wish_2_9	instrument		calib_d_to_tof_offset	µs	17.6325	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		29.9592	36.2	0.4	20.8% ↑
64	wish_2_9	absorption		abscor1	Å⁻¹	-0.0313007	-0.0039	0.0019	87.5% ↑
65	wish_2_9	background	1	intensity		128.528	250	50	94.9% ↑
66	wish_2_9	background	2	intensity		207.083	270	40	30.4% ↑
67	wish_2_9	background	3	intensity		320.445	380	30	17.9% ↑
68	wish_2_9	background	4	intensity		366.622	385	15	5.0% ↑
69	wish_2_9	background	5	intensity		333.058	338	11	1.4% ↑
70	wish_2_9	background	6	intensity		323.946	332	10	2.6% ↑
71	wish_2_9	background	7	intensity		363.423	366	8	0.8% ↑
72	wish_2_9	background	8	intensity		391.315	392	7	0.2% ↑
73	wish_2_9	background	9	intensity		343.505	342	5	0.4% ↓
74	wish_2_9	background	10	intensity		280.999	282	4	0.2% ↑
75	wish_2_9	background	11	intensity		266.242	265	4	0.3% ↓
76	wish_2_9	background	12	intensity		258.965	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		237.451	237.4	1.8
79	wish_2_9	background	15	intensity		227.911	227.9	1.6
80	wish_2_9	background	16	intensity		221.351	221	2	0.1% ↓
81	wish_2_9	background	17	intensity		219.666	220	3	0.3% ↑
82	wish_2_9	background	18	intensity		224.186	226	4	0.9% ↑
83	wish_2_9	background	19	intensity		219.513	219	5	0.3% ↓
84	wish_2_9	background	20	intensity		219.761	220	8	0.1% ↑
85	wish_2_9	background	21	intensity		218.81	219	13	0.1% ↓
86	wish_2_9	background	22	intensity		164.234	160	40	0.1% ↑
87	wish_3_8	peak		rise_alpha_0		-0.0116495	-0.0122	0.0008	4.4% ↓
88	wish_3_8	peak		rise_alpha_1		0.121566	0.123	0.004	1.1% ↑
89	wish_3_8	peak		decay_beta_0		0.00611566	0.00599	0.00004	2.0% ↓
90	wish_3_8	peak		decay_beta_1		0.0253053	0.0277	0.0006	9.4% ↑
91	wish_3_8	peak		broad_gauss_sigma_1	µs²/Å²	64.2691	62	6	3.0% ↓
92	wish_3_8	peak		broad_gauss_sigma_2	µs²/Å⁴	17.0114	16.9	0.9	0.9% ↓
93	wish_3_8	instrument		calib_d_to_tof_offset	µs	-13.4583	-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		29.9877	37.4	0.4	24.6% ↑
96	wish_3_8	absorption		abscor1	Å⁻¹	-0.022266	0.0011	0.0013	105.1% ↑
97	wish_3_8	background	1	intensity		342.007	440	40	28.9% ↑
98	wish_3_8	background	2	intensity		416.857	510	30	22.9% ↑
99	wish_3_8	background	3	intensity		378.16	417	15	10.2% ↑
100	wish_3_8	background	4	intensity		427.237	474	11	11.0% ↑
101	wish_3_8	background	5	intensity		383.441	407	7	6.3% ↑
102	wish_3_8	background	6	intensity		369.569	377	6	2.1% ↑
103	wish_3_8	background	7	intensity		342.842	346	5	0.9% ↑
104	wish_3_8	background	8	intensity		325.754	332	4	1.8% ↑
105	wish_3_8	background	9	intensity		335.182	336	4	0.2% ↑
106	wish_3_8	background	10	intensity		353.823	353	3	0.1% ↓
107	wish_3_8	background	11	intensity		300.142	298	3	0.6% ↓
108	wish_3_8	background	12	intensity		284.725	283	3	0.5% ↓
109	wish_3_8	background	13	intensity		254.141	254	2	0.2% ↓
110	wish_3_8	background	14	intensity		253.863	254	2	0.2% ↑
111	wish_3_8	background	15	intensity		235.529	235	3	0.1% ↓
112	wish_3_8	background	16	intensity		240.561	241	3
113	wish_3_8	background	17	intensity		239.319	239	3
114	wish_3_8	background	18	intensity		242.839	243	5
115	wish_3_8	background	19	intensity		241.013	241	6
116	wish_3_8	background	20	intensity		235.823	235	8	0.2% ↓
117	wish_3_8	background	21	intensity		235.862	239	14	1.4% ↑
118	wish_3_8	background	22	intensity		239.205	250	40	2.7% ↑
119	wish_4_7	peak		rise_alpha_0		-0.0105469	-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		0.00663572	0.00643	0.00003	3.1% ↓
122	wish_4_7	peak		decay_beta_1		0.0117766	0.0147	0.0003	24.6% ↑
123	wish_4_7	peak		broad_gauss_sigma_1	µs²/Å²	28.0367	29	5	4.7% ↑
124	wish_4_7	peak		broad_gauss_sigma_2	µs²/Å⁴	18.7931	18.2	1.0	3.2% ↓
125	wish_4_7	instrument		calib_d_to_tof_offset	µs	-16.6202	-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		29.4251	37.9	0.4	28.9% ↑
128	wish_4_7	absorption		abscor1	Å⁻¹	-0.0193578	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		445.101	570	30	27.1% ↑
131	wish_4_7	background	3	intensity		419.486	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		406.991	445	11	9.4% ↑
135	wish_4_7	background	7	intensity		407.922	460	10	12.7% ↑
136	wish_4_7	background	8	intensity		384.164	412	9	7.4% ↑
137	wish_4_7	background	9	intensity		444.731	511	9	14.9% ↑
138	wish_4_7	background	10	intensity		386.126	396	6	2.6% ↑
139	wish_4_7	background	11	intensity		368.693	391	5	6.1% ↑
140	wish_4_7	background	12	intensity		382.901	385	4	0.5% ↑
141	wish_4_7	background	13	intensity		346.437	349	4	0.8% ↑
142	wish_4_7	background	14	intensity		327.686	332	4	1.2% ↑
143	wish_4_7	background	15	intensity		306.835	309	4	0.6% ↑
144	wish_4_7	background	16	intensity		357.9	355	4	0.7% ↓
145	wish_4_7	background	17	intensity		318.388	318	3	0.3% ↓
146	wish_4_7	background	18	intensity		292.82	290	3	1.0% ↓
147	wish_4_7	background	19	intensity		260.509	260	3	0.3% ↓
148	wish_4_7	background	20	intensity		256.567	256	3	0.4% ↓
149	wish_4_7	background	21	intensity		245.41	246	3	0.1% ↑
150	wish_4_7	background	22	intensity		263.388	264	3	0.2% ↑
151	wish_4_7	background	23	intensity		250.174	250	3
152	wish_4_7	background	24	intensity		257.221	258	4	0.1% ↑
153	wish_4_7	background	25	intensity		257.272	257	5	0.1% ↑
154	wish_4_7	background	26	intensity		253.924	255	6	0.2% ↑
155	wish_4_7	background	27	intensity		258.403	260	11	0.5% ↑
156	wish_4_7	background	28	intensity		241.259	240	30	0.3% ↓
157	wish_5_6	peak		rise_alpha_0		-0.00810857	-0.0095	0.0008	17.1% ↓
158	wish_5_6	peak		rise_alpha_1		0.106594	0.1102	0.0019	3.4% ↑
159	wish_5_6	peak		decay_beta_0		0.00686754	0.00667	0.00003	2.8% ↓
160	wish_5_6	peak		decay_beta_1		0.00776136	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		29.6902	39.8	0.5	33.9% ↑
165	wish_5_6	absorption		abscor1	Å⁻¹	-0.0169281	0.0100	0.0014	159.0% ↑
166	wish_5_6	background	1	intensity		499.089	610	30	22.8% ↑
167	wish_5_6	background	2	intensity		425.282	512	18	20.4% ↑
168	wish_5_6	background	3	intensity		386.171	470	40	22.7% ↑
169	wish_5_6	background	4	intensity		481.336	561	15	16.5% ↑
170	wish_5_6	background	5	intensity		459.687	551	13	19.9% ↑
171	wish_5_6	background	6	intensity		448.947	509	11	13.3% ↑
172	wish_5_6	background	7	intensity		398.078	435	8	9.2% ↑
173	wish_5_6	background	8	intensity		413.292	465	8	12.6% ↑
174	wish_5_6	background	9	intensity		377.815	400	8	6.0% ↑
175	wish_5_6	background	10	intensity		430.233	478	10	11.0% ↑
176	wish_5_6	background	11	intensity		429.516	484	7	12.7% ↑
177	wish_5_6	background	12	intensity		376.076	382	5	1.5% ↑
178	wish_5_6	background	13	intensity		365.607	386	5	5.6% ↑
179	wish_5_6	background	14	intensity		378.281	378	4	0.1% ↓
180	wish_5_6	background	15	intensity		344.14	344	3
181	wish_5_6	background	16	intensity		324.575	327	3	0.8% ↑
182	wish_5_6	background	17	intensity		312.008	310	3	0.7% ↓
183	wish_5_6	background	18	intensity		324.57	323	3	0.6% ↓
184	wish_5_6	background	19	intensity		285.981	284	3	0.8% ↓
185	wish_5_6	background	20	intensity		273.922	272	3	0.8% ↓
186	wish_5_6	background	21	intensity		256.637	257	3	0.2% ↑
187	wish_5_6	background	22	intensity		260.095	259	3	0.3% ↓
188	wish_5_6	background	23	intensity		260.212	261	4	0.4% ↑
189	wish_5_6	background	24	intensity		261.912	262	4	0.1% ↑
190	wish_5_6	background	25	intensity		261.93	263	5	0.4% ↑
191	wish_5_6	background	26	intensity		268.088	268	5	0.1% ↑
192	wish_5_6	background	27	intensity		268.002	269	6	0.4% ↑
193	wish_5_6	background	28	intensity		262.465	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