La(Ti,Cr,Mn,Fe,Co,Ni,Cu)O₃ [Pnma]

Fit result

Overall status	Success
time	0.13 s
iterations	14
stopped by	χ² change (4.51e-07)
last largest shift/s.u.	0.0145
reduced χ²	0.17
Rwp	1.57 %
Rwp, p021	1.57 %

Fitted parameters

#	datablock	category	entry	parameter	units	start	value	s.u.	change
1	lam7o3	cell		length_a	Å	5.4622	5.46220	0.00011
2	lam7o3	cell		length_b	Å	7.7331	7.73301	0.00016
3	lam7o3	cell		length_c	Å	5.4903	5.49024	0.00011
4	lam7o3	atom_site	La	fract_x		0.47664	0.47678	0.00008
5	lam7o3	atom_site	La	fract_z		0.00573	0.0045	0.0003	21.7%
6	lam7o3	atom_site	La	adp_iso	Å²	0.500	0.592	0.010	18.5%
7	lam7o3	atom_site	Ti	adp_iso	Å²	0.500	0.402	0.014	19.6%
8	lam7o3	atom_site	O1	fract_x		0.50864	0.5088	0.0010
9	lam7o3	atom_site	O1	fract_z		0.56668	0.5690	0.0016	0.4%
10	lam7o3	atom_site	O1	adp_iso	Å²	0.500	0.31	0.07	38.1%
11	lam7o3	atom_site	O2	fract_x		0.22068	0.2215	0.0014	0.4%
12	lam7o3	atom_site	O2	fract_y		0.03316	0.0346	0.0010	4.4%
13	lam7o3	atom_site	O2	fract_z		0.27685	0.2754	0.0014	0.5%
14	p021	peak		broad_gauss_u	deg²	0.061577	0.051	0.008	17.8%
15	p021	peak		broad_gauss_v	deg²	-0.0086285	-0.0075	0.0010	13.6%
16	p021	peak		broad_gauss_w	deg²	0.0012373	0.00122	0.00003	1.5%
17	p021	peak		broad_lorentz_x	deg	0.16962	0.166	0.002	2.4%
18	p021	instrument		calib_twotheta_offset	deg	-6.42×10⁻⁴	-6.9×10⁻⁴	0.6×10⁻⁴	7.0%
19	p021	linked_structure	lam7o3	scale		3.67×10⁻⁶	3.680×10⁻⁶	0.007×10⁻⁶	0.4%
20	p021	background	1	intensity		581.59	582	4
21	p021	background	2	intensity		687.16	687	3
22	p021	background	3	intensity		938.19	940	4	0.1%
23	p021	background	4	intensity		995.64	995	5
24	p021	background	5	intensity		951.97	953	4	0.1%
25	p021	background	6	intensity		689.69	690	3
26	p021	background	7	intensity		596.61	596	3
27	p021	background	8	intensity		519.24	521	3	0.3%
28	p021	background	9	intensity		428.3	428.3	1.2
29	p021	background	10	intensity		408.12	410.6	1.2	0.6%
30	p021	background	11	intensity		441.56	441.9	1.3	0.1%
31	p021	background	12	intensity		431.91	435.5	1.6	0.8%
32	p021	background	13	intensity		446.5	449	3	0.6%
33	p021	background	14	intensity		421.19	424.8	1.8	0.9%
34	p021	background	15	intensity		340.01	342.6	1.6	0.8%
35	p021	background	16	intensity		340.25	344.0	1.9	1.1%
36	p021	background	17	intensity		350.16	352.4	1.1	0.6%
37	p021	background	18	intensity		307.49	312.7	1.2	1.7%
38	p021	background	19	intensity		291.3	293.8	1.4	0.8%
39	p021	background	20	intensity		260.85	262	3	0.3%

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