Na₂Ca₃Al₂F₁₄ [I2₁3]

Fit result

Overall status	Success
time	2.8 s
iterations	6
reduced χ²	10.43
Rwp	8.07 %
Rwp, wish_1_10	4.95 %
Rwp, wish_2_9	6.68 %
Rwp, wish_3_8	8.27 %
Rwp, wish_4_7	8.54 %
Rwp, wish_5_6	8.66 %

Fitted parameters

#	datablock	category	entry	parameter	units	start	value	s.u.	change
1	ncaf	atom_site	Ca1	fract_x		0.47	0.46663	0.00016	0.7% ↓
2	ncaf	atom_site	Al1	fract_x		0.25	0.2529	0.0003	1.2% ↑
3	ncaf	atom_site	Na1	fract_x		0.09	0.08396	0.00014	6.7% ↓
4	ncaf	atom_site	F1	fract_x		0.14	0.13717	0.00010	2.0% ↓
5	ncaf	atom_site	F1	fract_y		0.31	0.30483	0.00010	1.7% ↓
6	ncaf	atom_site	F1	fract_z		0.12	0.11899	0.00012	0.8% ↓
7	ncaf	atom_site	F2	fract_x		0.36	0.36238	0.00014	0.7% ↑
8	ncaf	atom_site	F2	fract_y		0.36	0.36343	0.00011	1.0% ↑
9	ncaf	atom_site	F2	fract_z		0.19	0.18614	0.00011	2.0% ↓
10	ncaf	atom_site	F3	fract_x		0.46	0.46147	0.00008	0.3% ↑
11	wish_1_10	instrument		calib_d_to_tof_offset	µs	14.4654	13	4	8.4% ↓
12	wish_1_10	instrument		calib_d_to_tof_linear	µs/Å	4.99×10³	4.9854×10³	0.0009×10³
13	wish_1_10	linked_structure	ncaf	scale		30.3599	37.7	0.4	24.2% ↑
14	wish_1_10	background	2	intensity		107.754	60	70	40.0% ↓
15	wish_1_10	background	3	intensity		160.728	120	50	27.3% ↓
16	wish_1_10	background	4	intensity		120.057	80	50	33.9% ↓
17	wish_1_10	background	5	intensity		322.295	250	60	22.9% ↓
18	wish_1_10	background	6	intensity		259.449	180	40	32.1% ↓
19	wish_1_10	background	7	intensity		233.582	130	40	46.0% ↓
20	wish_1_10	background	8	intensity		228.838	220	40	3.3% ↓
21	wish_1_10	background	9	intensity		238.865	210	30	12.8% ↓
22	wish_1_10	background	10	intensity		230.313	201	19	12.6% ↓
23	wish_1_10	background	11	intensity		254.988	253	14	0.6% ↓
24	wish_1_10	background	12	intensity		245.954	225	12	8.3% ↓
25	wish_1_10	background	13	intensity		223.529	218	10	2.5% ↓
26	wish_1_10	background	14	intensity		258.014	232	8	10.2% ↓
27	wish_1_10	background	15	intensity		247.251	236	6	4.6% ↓
28	wish_1_10	background	16	intensity		227.16	238	5	4.8% ↑
29	wish_1_10	background	17	intensity		236.786	240	4	1.4% ↑
30	wish_1_10	background	18	intensity		226.688	226	3	0.1% ↓
31	wish_1_10	background	19	intensity		223.411	221	3	0.9% ↓
32	wish_1_10	background	20	intensity		219.847	229	3	4.3% ↑
33	wish_1_10	background	21	intensity		223.569	225	3	0.6% ↑
34	wish_1_10	background	22	intensity		216.609	216	3	0.2% ↓
35	wish_1_10	background	23	intensity		216.81	217	3	0.1% ↑
36	wish_1_10	background	24	intensity		213.497	213	3
37	wish_1_10	background	25	intensity		216.209	216	4
38	wish_1_10	background	26	intensity		212.992	213	4
39	wish_1_10	background	27	intensity		212.387	212	5
40	wish_1_10	background	28	intensity		212.595	213	5
41	wish_1_10	background	29	intensity		211.309	211	6
42	wish_1_10	background	30	intensity		210.982	211	8
43	wish_1_10	background	31	intensity		222.941	223	9
44	wish_1_10	background	32	intensity		210.33	210	13
45	wish_1_10	background	33	intensity		222.218	222	18
46	wish_1_10	background	34	intensity		254.907	250	30
47	wish_1_10	background	35	intensity		119.61	120	40
48	wish_2_9	peak		rise_alpha_0		0.0537481	0.054	0.006	1.2% ↑
49	wish_2_9	peak		rise_alpha_1		-0.0166111	-0.005	0.008	68.3% ↑
50	wish_2_9	peak		decay_beta_0		0.00544534	0.00533	0.00006	2.0% ↓
51	wish_2_9	peak		decay_beta_1		0.0745093	0.0823	0.0019	10.4% ↑
52	wish_2_9	peak		broad_gauss_sigma_1	µs²/Å²	40.3717	67	12	65.1% ↑
53	wish_2_9	peak		broad_gauss_sigma_2	µs²/Å⁴	25.6674	23.5	1.0	8.6% ↓
54	wish_2_9	peak		broad_lorentz_gamma_1	µs/Å	1.35324	1.9	0.6	37.5% ↑
55	wish_2_9	instrument		calib_d_to_tof_offset	µs	18.472	17.6	1.3	4.5% ↓
56	wish_2_9	instrument		calib_d_to_tof_linear	µs/Å	1.04×10⁴	1.03882×10⁴	0.00007×10⁴
57	wish_2_9	linked_structure	ncaf	scale		36.2852	30.0	0.3	17.4% ↓
58	wish_2_9	absorption		abscor1	Å⁻¹	0.0143619	-0.0313	0.0017	317.9% ↓
59	wish_2_9	background	1	intensity		75.5279	130	50	70.2% ↑
60	wish_2_9	background	2	intensity		190.987	210	40	8.4% ↑
61	wish_2_9	background	3	intensity		254.743	320	30	25.8% ↑
62	wish_2_9	background	4	intensity		347.339	367	16	5.6% ↑
63	wish_2_9	background	5	intensity		301.396	333	12	10.5% ↑
64	wish_2_9	background	6	intensity		313.334	324	10	3.4% ↑
65	wish_2_9	background	7	intensity		322.71	363	9	12.6% ↑
66	wish_2_9	background	8	intensity		383.897	391	7	1.9% ↑
67	wish_2_9	background	9	intensity		358.499	344	6	4.2% ↓
68	wish_2_9	background	10	intensity		265.758	281	4	5.7% ↑
69	wish_2_9	background	11	intensity		274.001	266	4	2.8% ↓
70	wish_2_9	background	12	intensity		260.27	259	3	0.5% ↓
71	wish_2_9	background	13	intensity		252.687	253	2	0.3% ↑
72	wish_2_9	background	14	intensity		242.348	237.5	1.8	2.0% ↓
73	wish_2_9	background	15	intensity		228.562	227.9	1.7	0.3% ↓
74	wish_2_9	background	16	intensity		218.343	221	3	1.4% ↑
75	wish_2_9	background	17	intensity		220.655	220	3	0.4% ↓
76	wish_2_9	background	18	intensity		223.488	224	4	0.3% ↑
77	wish_2_9	background	19	intensity		219.777	220	6	0.1% ↓
78	wish_2_9	background	20	intensity		219.652	220	8
79	wish_2_9	background	21	intensity		218.863	219	14
80	wish_2_9	background	22	intensity		164.198	160	40
81	wish_3_8	peak		rise_alpha_0		-0.010973	-0.0116	0.0008	6.2% ↓
82	wish_3_8	peak		rise_alpha_1		0.118682	0.122	0.004	2.4% ↑
83	wish_3_8	peak		decay_beta_0		0.00631262	0.00612	0.00004	3.1% ↓
84	wish_3_8	peak		decay_beta_1		0.0206135	0.0253	0.0005	22.8% ↑
85	wish_3_8	peak		broad_gauss_sigma_1	µs²/Å²	55.5959	64	6	15.6% ↑
86	wish_3_8	peak		broad_gauss_sigma_2	µs²/Å⁴	18.4845	17.0	1.0	8.0% ↓
87	wish_3_8	instrument		calib_d_to_tof_offset	µs	-16.2352	-13.5	0.6	17.1% ↑
88	wish_3_8	instrument		calib_d_to_tof_linear	µs/Å	1.51×10⁴	1.51057×10⁴	0.00004×10⁴
89	wish_3_8	linked_structure	ncaf	scale		33.8421	30.0	0.2	11.4% ↓
90	wish_3_8	absorption		abscor1	Å⁻¹	-7.22×10⁻⁴	-0.0223	0.0011	2.98×10³ % ↓
91	wish_3_8	background	1	intensity		319.92	340	40	6.9% ↑
92	wish_3_8	background	2	intensity		388.875	420	30	7.2% ↑
93	wish_3_8	background	3	intensity		365.238	378	16	3.5% ↑
94	wish_3_8	background	4	intensity		398.302	427	11	7.3% ↑
95	wish_3_8	background	5	intensity		360.982	383	7	6.2% ↑
96	wish_3_8	background	6	intensity		348.578	370	6	6.0% ↑
97	wish_3_8	background	7	intensity		322.88	343	5	6.2% ↑
98	wish_3_8	background	8	intensity		318.597	326	4	2.2% ↑
99	wish_3_8	background	9	intensity		307.866	335	4	8.9% ↑
100	wish_3_8	background	10	intensity		351.672	354	3	0.6% ↑
101	wish_3_8	background	11	intensity		318.471	300	3	5.8% ↓
102	wish_3_8	background	12	intensity		275.821	285	3	3.2% ↑
103	wish_3_8	background	13	intensity		258.475	254	3	1.7% ↓
104	wish_3_8	background	14	intensity		253.655	254	3	0.1% ↑
105	wish_3_8	background	15	intensity		234.849	236	3	0.3% ↑
106	wish_3_8	background	16	intensity		245.277	241	3	1.9% ↓
107	wish_3_8	background	17	intensity		237.459	239	3	0.8% ↑
108	wish_3_8	background	18	intensity		238.432	243	5	1.8% ↑
109	wish_3_8	background	19	intensity		242.345	241	6	0.6% ↓
110	wish_3_8	background	20	intensity		235.642	236	9	0.1% ↑
111	wish_3_8	background	21	intensity		233.506	236	15	1.0% ↑
112	wish_3_8	background	22	intensity		233.623	240	40	2.4% ↑
113	wish_4_7	peak		rise_alpha_0		-0.00978942	-0.0105	0.0010	7.7% ↓
114	wish_4_7	peak		rise_alpha_1		0.116654	0.120	0.003	2.6% ↑
115	wish_4_7	peak		decay_beta_0		0.00673586	0.00664	0.00003	1.5% ↓
116	wish_4_7	peak		decay_beta_1		0.00968064	0.0118	0.0003	21.7% ↑
117	wish_4_7	peak		broad_gauss_sigma_1	µs²/Å²	22.8022	28	5	23.0% ↑
118	wish_4_7	peak		broad_gauss_sigma_2	µs²/Å⁴	19.6837	18.8	1.0	4.5% ↓
119	wish_4_7	instrument		calib_d_to_tof_offset	µs	-18.326	-16.6	0.5	9.3% ↑
120	wish_4_7	instrument		calib_d_to_tof_linear	µs/Å	1.87×10⁴	1.86609×10⁴	0.00004×10⁴
121	wish_4_7	linked_structure	ncaf	scale		31.8719	29.43	0.19	7.7% ↓
122	wish_4_7	absorption		abscor1	Å⁻¹	-0.0072478	-0.0194	0.0010	167.1% ↓
123	wish_4_7	background	1	intensity		375.203	390	40	3.1% ↑
124	wish_4_7	background	2	intensity		434.153	450	30	2.5% ↑
125	wish_4_7	background	3	intensity		407.963	420	30	2.8% ↑
126	wish_4_7	background	4	intensity		430.467	458	19	6.5% ↑
127	wish_4_7	background	5	intensity		461.579	465	14	0.7% ↑
128	wish_4_7	background	6	intensity		382.767	407	11	6.3% ↑
129	wish_4_7	background	7	intensity		404.675	408	10	0.8% ↑
130	wish_4_7	background	8	intensity		370.44	384	9	3.7% ↑
131	wish_4_7	background	9	intensity		412.574	445	9	7.8% ↑
132	wish_4_7	background	10	intensity		348.203	386	6	10.9% ↑
133	wish_4_7	background	11	intensity		389.527	369	5	5.3% ↓
134	wish_4_7	background	12	intensity		350.728	383	5	9.2% ↑
135	wish_4_7	background	13	intensity		334.279	346	4	3.6% ↑
136	wish_4_7	background	14	intensity		329.517	328	4	0.6% ↓
137	wish_4_7	background	15	intensity		283.432	307	4	8.3% ↑
138	wish_4_7	background	16	intensity		351.985	358	4	1.7% ↑
139	wish_4_7	background	17	intensity		317.648	318	3	0.2% ↑
140	wish_4_7	background	18	intensity		306.673	293	3	4.5% ↓
141	wish_4_7	background	19	intensity		251.886	261	3	3.4% ↑
142	wish_4_7	background	20	intensity		262.269	257	3	2.2% ↓
143	wish_4_7	background	21	intensity		245.567	245	3	0.1% ↓
144	wish_4_7	background	22	intensity		263.318	263	3
145	wish_4_7	background	23	intensity		249.22	250	4	0.4% ↑
146	wish_4_7	background	24	intensity		259.191	257	4	0.8% ↓
147	wish_4_7	background	25	intensity		259.922	257	5	1.0% ↓
148	wish_4_7	background	26	intensity		248.638	254	7	2.1% ↑
149	wish_4_7	background	27	intensity		251.584	258	11	2.7% ↑
150	wish_4_7	background	28	intensity		245.969	240	30	1.9% ↓
151	wish_5_6	peak		rise_alpha_0		-0.00795459	-0.0081	0.0008	1.9% ↓
152	wish_5_6	peak		rise_alpha_1		0.105063	0.1066	0.0019	1.5% ↑
153	wish_5_6	peak		decay_beta_0		0.00687997	0.00687	0.00003	0.2% ↓
154	wish_5_6	peak		decay_beta_1		0.00687966	0.00776	0.00016	12.8% ↑
155	wish_5_6	peak		broad_gauss_sigma_2	µs²/Å⁴	15.4316	15.8	0.7	2.7% ↑
156	wish_5_6	instrument		calib_d_to_tof_offset	µs	-15.6618	-14.9	0.4	4.7% ↑
157	wish_5_6	instrument		calib_d_to_tof_linear	µs/Å	2.08×10⁴	2.07737×10⁴	0.00003×10⁴
158	wish_5_6	linked_structure	ncaf	scale		30.5466	29.7	0.3	2.8% ↓
159	wish_5_6	absorption		abscor1	Å⁻¹	-0.0134771	-0.0169	0.0010	25.6% ↓
160	wish_5_6	background	1	intensity		490.56	500	30	1.7% ↑
161	wish_5_6	background	2	intensity		426.223	425	19	0.2% ↓
162	wish_5_6	background	3	intensity		385.458	390	40	0.2% ↑
163	wish_5_6	background	4	intensity		455.315	481	15	5.7% ↑
164	wish_5_6	background	5	intensity		469.411	460	14	2.1% ↓
165	wish_5_6	background	6	intensity		443.882	449	12	1.1% ↑
166	wish_5_6	background	7	intensity		385.129	398	9	3.4% ↑
167	wish_5_6	background	8	intensity		415.848	413	8	0.6% ↓
168	wish_5_6	background	9	intensity		382.731	378	8	1.3% ↓
169	wish_5_6	background	10	intensity		401.47	430	10	7.2% ↑
170	wish_5_6	background	11	intensity		415.371	430	8	3.4% ↑
171	wish_5_6	background	12	intensity		346.446	376	5	8.6% ↑
172	wish_5_6	background	13	intensity		390.984	366	5	6.5% ↓
173	wish_5_6	background	14	intensity		353.023	378	4	7.2% ↑
174	wish_5_6	background	15	intensity		337.927	344	4	1.8% ↑
175	wish_5_6	background	16	intensity		322.768	325	3	0.6% ↑
176	wish_5_6	background	17	intensity		294.872	312	3	5.8% ↑
177	wish_5_6	background	18	intensity		326.06	325	3	0.5% ↓
178	wish_5_6	background	19	intensity		300.054	286	3	4.7% ↓
179	wish_5_6	background	20	intensity		266.153	274	3	2.9% ↑
180	wish_5_6	background	21	intensity		253.886	257	3	1.1% ↑
181	wish_5_6	background	22	intensity		263.345	260	3	1.2% ↓
182	wish_5_6	background	23	intensity		258.801	260	4	0.5% ↑
183	wish_5_6	background	24	intensity		261.631	262	4	0.1% ↑
184	wish_5_6	background	25	intensity		258.603	262	5	1.3% ↑
185	wish_5_6	background	26	intensity		269.072	268	5	0.4% ↓
186	wish_5_6	background	27	intensity		269.205	268	6	0.4% ↓
187	wish_5_6	background	28	intensity		261.439	262	13	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