Global minima of LJ_N for N less than 150. The references in which each minimum was first reported (to the best of our knowledge) is given. The unit of energy is the pair well depth.

Click on a label to access the points file for the structure in Cartesian coordinates.
Or click here for a tar file of all the points.
The unit of length is sigma.
 

N	PG	Energy	Ref.		N	PG	Energy	Ref.
2	Dinfty h	-1.000000			77	C2v	-409.083517	Doye1
3	D3h	-3.000000			78	Cs	-414.794401	Wales/Barron/Leary1
4	Td	-6.000000			79	C2v	-421.810897	Northby
5	D3h	-9.103852	Hoare		80	Cs	-428.083564	Northby
6	Oh	-12.712062	Hoare		81	C2v	-434.343643	Northby
7	D5h	-16.505384	Hoare		82	C1	-440.550425	Northby
8	Cs	-19.821489	Hoare		83	C2v	-446.924094	Northby
9	C2v	-24.113360	Hoare		84	C1	-452.657214	Northby
10	C3v	-28.422532	Hoare		85	C3v	-459.055799	Northby
11	C2v	-32.765970	Hoare		86	C1	-465.384493	Northby
12	C5v	-37.967600	Hoare		87	Cs	-472.098165	Northby
13	Ih	-44.326801	Hoare		88	Cs	-479.032630	Deaven
14	C3v	-47.845157	Hoare		89	C3v	-486.053911	Northby
15	C2v	-52.322627	Hoare		90	Cs	-492.433908	Northby
16	Cs	-56.815742	Hoare		91	Cs	-498.811060	Northby
17	C2	-61.317995	Freeman		92	C3v	-505.185309	Northby
18	C5v	-66.530949	Hoare		93	C1	-510.877688	Northby
19	D5h	-72.659782	Hoare		94	C1	-517.264131	Northby
20	C2v	-77.177043	Hoare		95	C1	-523.640211	Northby
21	C2v	-81.684571	Hoare		96	C1	-529.879146	Northby
22	Cs	-86.809782	Northby		97	C1	-536.681383	Northby
23	D3h	-92.844472	Farges		98	Td	-543.665361	Leary2
24	Cs	-97.348815	Wille		99	C2v	-550.666526	Northby
25	Cs	-102.372663	Hoare		100	Cs	-557.039820	Northby
26	Td	-108.315616	Hoare		101	C2v	-563.411308	Northby
27	C2v	-112.873584	Northby		102	C2v	-569.363652	Doye2
28	Cs	-117.822402	Northby		103	Cs	-575.766131	Doye2
29	D3h	-123.587371	Hoare		104	C2v	-582.086642	Doye2
30	C2v	-128.286571	Northby		105	C1	-588.266501	Northby
31	Cs	-133.586422	Northby		106	C1	-595.061072	Northby
32	C2v	-139.635524	Northby		107	Cs	-602.007110	Wales/Barron/Leary1
33	Cs	-144.842719	Northby		108	Cs	-609.033011	Northby
34	C2v	-150.044528	Northby		109	C1	-615.411166	Northby
35	C1	-155.756643	Northby		110	Cs	-621.788224	Northby
36	Cs	-161.825363	Northby		111	Cs	-628.068416	Northby
37	C1	-167.033672	Northby		112	Cs	-634.874626	Northby
38	Oh	-173.928427	Gomez/Pillardy/Doye1		113	Cs	-641.794704	Barron/Leary1
39	C5v	-180.033185	Northby		114	Cs	-648.833100	Northby
40	Cs	-185.249839	Northby		115	C5v	-655.756307	Barron/Leary1
41	Cs	-190.536277	Northby		116	C5v	-662.809353	Northby
42	Cs	-196.277534	Northby		117	C1	-668.282701	Northby
43	Cs	-202.364664	Northby		118	Cs	-674.769635	Northby
44	C1	-207.688728	Northby		119	Cs	-681.419158	Northby
45	C1	-213.784862	Northby		120	C1	-687.021982	Northby
46	C2v	-220.680330	Northby		121	C1	-693.819577	Northby
47	C1	-226.012256	Northby		122	C1	-700.939379	Northby
48	Cs	-232.199529	Northby		123	Cs	-707.802109	Northby
49	C3v	-239.091864	Northby		124	Cs	-714.920896	Northby
50	Cs	-244.549926	Northby		125	Cs	-721.303235	Northby
51	C2v	-251.253964	Northby		126	C1	-727.349853	Northby
52	C3v	-258.229991	Northby		127	C2v	-734.479629	Northby
53	C2v	-265.203016	Northby		128	C1	-741.332100	Northby
54	C5v	-272.208631	Northby		129	Cs	-748.460647	Northby
55	Ih	-279.248470	Hoare		130	C1	-755.271073	Northby
56	C3v	-283.643105	Northby		131	C2v	-762.441558	Northby
57	Cs	-288.342625	Northby		132	C1	-768.042203	Northby
58	C3v	-294.378148	Northby		133	Cs	-775.023203	Northby
59	C2v	-299.738070	Northby		134	C3v	-782.206157	Xue
60	Cs	-305.875476	Northby		135	Ih	-790.278120	Northby
61	C2v	-312.008896	Northby		136	C5v	-797.453259	Northby
62	Cs	-317.353901	Northby		137	C2v	-804.631473	Northby
63	C1	-323.489734	Northby		138	C3v	-811.812780	Northby
64	Cs	-329.620147	Northby		139	C2v	-818.993848	Northby
65	C2	-334.971532	Xue		140	Cs	-826.174676	Northby
66	C1	-341.110599	Coleman/Xue		141	C5v	-833.358586	Northby
67	Cs	-347.252007	Northby		142	Cs	-840.538610	Northby
68	C1	-353.394542	Northby		143	C2v	-847.721698	Northby
69	C5v	-359.882566	Wales/Barron/Leary1		144	C3v	-854.904499	Northby
70	C5v	-366.892251	Northby		145	C2v	-862.087012	Northby
71	C5v	-373.349661	Northby		146	C5v	-869.272573	Northby
72	Cs	-378.637253	Coleman		147	Ih	-876.461207	Northby
73	Cs	-384.789377	Northby		148	Cs	-881.072971	Northby
74	Cs	-390.908500	Northby		149	Cs	-886.693405	Northby
75	D5h	-397.492331	Doye1		150	C3v	-893.310258	Northby
76	Cs	-402.894866	Doye1

Lowest energy icosahedral minima at sizes with non-icosahedral global minima.
 

N	PG	Energy	Ref.
38	C5v	-173.252378	Deaven
75	C1	-396.282249	Doye1
76	C1	-402.384580	Xue
77	C1	-408.518265	Xue
98	Cs	-543.642957	Deaven
102	Cs	-569.277721	Northby
103	C1	-575.658879	Northby
104	Cs	-582.038429	Northby

Key to first references

• Barron: C. Barron, S. Gomez and D. Romero, Appl. Math. Lett., 10, 25, (1997)
• Coleman: T. Coleman and D. Shalloway, J. Global Optimization 4, 171 (1994)
• Deaven: D.M. Deaven, N. Tit, J.R. Morris and K.M. Ho, Chem. Phys. Lett., 256, 195 (1996)
• Doye1: J.P.K. Doye, D.J. Wales and R.S. Berry, J. Chem. Phys. 103, 4234-4249 (1995)

The effect of the range of the potential on the structures of clusters
• Doye2: J.P.K. Doye and D.J. Wales, Chem. Phys. Lett., 247, 339-347 (1995)

Magic numbers and growth sequences of small face-centred-cubic and decahedral clusters
• Farges: J. Farges, M.F. de Feraudy, B. Raoult and G. Torchet, Surf. Sci. 156, 370 (1985)
• Freeman: D.L. Freeman and J.D. Doll, J. Chem. Phys. 82, 462 (1985)
• Gomez: S. Gomez and D. Romero, Proceedings of the First European Congress of Mathematics, Vol. III, Birkhauser, 503-509 (1994)

Two global methods for molecular geometry optimization
• Hoare : M.R. Hoare and P. Pal, Adv. Phys. 20 161 (1971); Nature (Physical Sciences) 230, 5 (1971); Nature (Physical Sciences) 236, 35 (1972)
• Leary1 : R.H. Leary, J. Global Optimization 11, 35 (1997)
• Leary2 : R.H. Leary and J. P. K. Doye, Phys. Rev. E 60, R6320-R6322 (1999).

New Tetrahedral Global Minimum for the 98-atom Lennard-Jones Cluster
• Northby: J.A. Northby, J. Chem. Phys. 87, 6166 (1987)
• Pillardy: J. Pillardy and L. Piela, J. Phys. Chem., 99, 11805 (1995)
• Wales: D.J. Wales and J.P.K. Doye, J. Phys. Chem. A, 101, 5111-5116 (1997)

Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 100 Atoms
• Wille: L.T. Wille Chem. Phys. Lett., 133, 405 (1987)
• Xue: G.L. Xue, J. Global Optimization, 4, 425 (1994)