Table of Energy of Morse clusters

Table of the Optimal cp and fcc Minima

Table of point group (PG), nearest-neighbor contacts (NN) and energy of optimal strain-free close-packed and fcc structures of Morse clusters at rho = 14.0 for cluster size N = 10-250. The unit of energy is the pair well depth. The unit of distance is the equilibrium pair separation r_e*1.5. Click on the Energy to access the coordinates in .xyz format. Alternatively, click here to access a .tar.gz file containing all the points

N	Strain-free close-packed			Fcc			\|	N	Strain-free close-packed			Fcc
N	PG	NN	Energy	PG	NN	Energy	\|	N	PG	NN	Energy	PG	NN	Energy
10	C_2v	25	-25.037585	D_2h	25	-25.037054		131	C_3v	591	-592.521500	C₁	590	-591.486194
11	C_2v	29	-29.037941	C_s	28	-28.043483		132	D_4h	596	-597.498860	D_4h	596	-597.498860
12	D_3h	33	-33.038298	C_s	32	-32.049748		133	C₁	600	-601.558892	C_s	600	-601.505481
13	D_3h	36	-36.074887	O_h	36	-36.074411		134	C_2v	606	-607.545739	C_s	605	-606.566732
14	C_s	40	-40.081172	C_4v	40	-40.080759		135	C_s	611	-612.558965	C_s	610	-611.524810
15	C_2v	44	-44.087741	C_2v	44	-44.087106		136	C_4v	616	-617.537472	C_4v	616	-617.537472
16	C₁	48	-48.094020	C_3v	48	-48.093452		137	D_3h	621	-622.559642	C_s	620	-621.544092
17	C_2v	52	-52.100584	C_2v	52	-52.099794		138	C_s	625	-626.622224	C_s	625	-626.605699
18	C_s	56	-56.106858	C_4v	56	-56.106134		139	C_s	631	-632.597579	C₁	630	-631.618345
19	D_3h	60	-60.113418	C_3v	60	-60.112702		140	C_s	636	-637.634411	C_3v	636	-637.631016
20	C_s	64	-64.119547	C_s	64	-64.119044		141	C_s	640	-641.686126	C₁	640	-641.637639
21	C_s	68	-68.126108	C_s	68	-68.125386		142	C₁	645	-646.698883	C_s	645	-646.644326
22	C_2v	72	-72.150883	C_2v	72	-72.150146		143	D_3h	651	-652.711658	C₁	650	-651.656970
23	C_s	76	-76.162867	C_s	76	-76.156627		144	C_s	656	-657.673477	C_s	656	-657.669635
24	C_2v	81	-81.164168	D_2h	81	-81.163110		145	C_s	660	-661.749048	C₁	660	-661.676257
25	Cs	85	-85.176789	C_s	85	-85.169454		146	D_3d	666	-667.696289	D_2h	665	-666.755732
26	D_3h	90	-90.189274	C_2v	89	-89.175797		147	C_s	671	-672.749125	C₁	670	-671.695587
27	C_s	94	-94.195553	C_s	93	-93.200564		148	C₁	676	-677.712091	C_s	676	-677.708250
28	C_2v	98	-98.202117	C₁	97	-97.207047		149	C_s	681	-682.748475	C₁	680	-681.714871
29	C_3v	102	-102.227015	C_s	102	-102.213531		150	C_s	685	-686.812378	C₁	685	-686.794705
30	C_s	106	-106.239394	C₁	106	-106.220013		151	C_s	691	-692.787741	C₁	690	-691.807351
31	C_s	111	-111.239641	C_3v	111	-111.226497		152	C_s	696	-697.824569	C_2v	696	-697.820022
32	C_s	115	-115.246208	C_s	115	-115.232840		153	C₁	701	-702.787539	C_s	700	-701.826785
33	C_s	120	-120.252542	C_s	119	-119.269945		154	C_2v	705	-706.863770	D_2h	705	-706.833673
34	C_2v	124	-124.283737	C_4v	124	-124.282440		155	C_3v	711	-712.826352	C₁	710	-711.846324
35	C_3v	129	-129.265442	C_s	128	-128.289061		156	C_s	716	-717.875964	C_2v	716	-717.858996
36	C_s	133	-133.308212	C_2v	133	-133.295765		157	C_s	721	-722.888583	C_s	721	-722.871640
37	C_3v	138	-138.320817	C_s	138	-138.308392		158	C_2v	727	-728.888150	D_2h	727	-728.884309
38	O_h	144	-144.321054	O_h	144	-144.321054		159	C_s	731	-732.912966	C₁	731	-732.890931
39	C_4v	148	-148.327400	C_4v	148	-148.327400		160	C_s	736	-737.925547	C_s	736	-737.897614
40	D_4h	152	-152.333745	D_4h	152	-152.333745		161	C_s	741	-742.938631	C_s	741	-742.910262
41	C_s	156	-156.359354	C_3v	156	-156.358520		162	C₁	747	-748.926766	C_s	747	-748.922926
42	C_s	160	-160.371244	C_s	160	-160.365006		163	C₁	751	-752.993043	C₁	751	-752.929547
43	C₁	165	-165.372773	C_s	165	-165.371491		164	C_3v	756	-758.015225	C_3v	756	-758.009025
44	C₁	169	-169.385406	C₁	169	-169.377975		165	C_3v	762	-764.018923	C_s	761	-762.948878
45	C_s	174	-174.397893	C_s	174	-174.384457		166	C₂	767	-768.965380	C_2v	767	-768.961538
46	C_s	178	-178.417043	C_s	178	-178.390940		167	C₁	772	-774.002213	C₁	771	-772.968162
47	C_s	183	-183.411312	C_3v	183	-183.397423		168	C₁	776	-778.062679	C_s	776	-778.048003
48	C_s	187	-187.442789	C_s	187	-187.440413		169	C_s	782	-784.052923	C₁	781	-783.060646
49	C_3v	192	-192.455390	C_s	191	-191.447036		170	C_s	787	-789.079831	C_s	787	-789.073315
50	D_3h	198	-198.455633	C_2v	196	-196.453725		171	C₁	792	-794.041557	C₁	791	-793.080078
51	C_s	202	-202.468274	C₁	201	-201.466368		172	C₁	797	-799.054269	C_s	796	-798.086958
52	C_2v	207	-207.480764	D_2h	207	-207.479028		173	C_2v	803	-805.066941	C₁	801	-803.099615
53	C_s	211	-211.493406	C_s	211	-211.485512		174	C₁	807	-809.125414	C₁	807	-809.112289
54	C_2v	216	-216.505895	C_2v	216	-216.491997		175	C_s	812	-814.156866	C₁	812	-814.124932
55	C_s	220	-220.518533	C_s	220	-220.498480		176	C_s	818	-820.141579	C_s	818	-820.137600
56	D_3h	225	-225.531024	D_2h	225	-225.504964		177	C_s	823	-825.182226	C_s	822	-824.144363
57	C_s	229	-229.557450	C_s	229	-229.547962		178	C_2v	828	-830.203878	C_s	827	-829.151122
58	C_3v	234	-234.569986	C₁	233	-233.554585		179	C_3v	834	-836.207571	C₁	832	-834.163832
59	T_d	240	-240.572493	C₁	238	-238.561276		180	T_d	840	-842.211779	C₁	838	-840.176496
60	C_s	244	-244.579066	C₁	243	-243.573917		181	C₁	844	-846.218490	C₁	843	-845.189207
61	C_3v	249	-249.587740	C_3v	249	-249.586581		182	C_s	849	-851.225201	C_3v	849	-851.201880
62	C₁	253	-253.594448	C₁	253	-253.593064		183	C_s	853	-855.267595	C₁	853	-855.208501
63	C_s	258	-258.601156	C_s	258	-258.599550		184	C_s	859	-861.271235	C₁	858	-860.215121
64	C_2v	263	-263.620962	C₁	262	-262.606031		185	C_s	864	-866.282481	C₁	863	-865.227830
65	C₁	267	-267.627670	C_s	267	-267.612516		186	C_s	869	-871.245150	C_s	869	-871.240493
66	C_s	272	-272.634377	C_s	271	-271.667857		187	C_s	874	-876.283184	C₁	873	-875.247114
67	C_3v	276	-276.683698	C_3v	276	-276.680364		188	C_3v	879	-881.304896	C_2v	878	-880.345544
68	C_3v	282	-282.683003	T_d	282	-282.681174		189	C_3v	885	-887.309103	C_s	883	-885.358191
69	C_2v	286	-286.696072	C_s	286	-286.687659		190	C₁	889	-891.376418	C_s	889	-891.370859
70	C_s	291	-291.708765	C_2v	291	-291.706484		191	C_2v	895	-897.345217	C_s	894	-896.383502
71	C_s	296	-296.721356	C_2v	296	-296.718986		192	C_3v	900	-902.401931	C_4v	900	-902.396169
72	C_s	300	-300.734505	C₁	300	-300.725610		193	C₁	904	-906.426501	C_4v	904	-906.403073
73	C_s	305	-305.747113	C_s	305	-305.732307		194	C₁	909	-911.439083	C_s	909	-911.410076
74	C_s	310	-310.759707	C_s	310	-310.744945		195	C_3v	915	-917.396152	C_2v	914	-916.428895
75	C_s	316	-316.759660	C_4v	316	-316.757605		196	C_s	920	-922.459660	C₁	920	-922.435484
76	C₁	320	-320.772303	C_s	320	-320.764226		197	C_s	925	-927.486129	C_s	925	-927.454361
77	C₁	325	-325.784792	C_s	325	-325.770847		198	C_s	931	-933.485210	C_2v	931	-933.467039
78	C₁	330	-330.786061	C_s	330	-330.783557		199	D_3h	936	-938.511663	C_2v	936	-938.479819
79	D_3h	336	-336.798725	O_h	336	-336.796220		200	C_3v	942	-944.510743	C_s	942	-944.492490
80	C_s	340	-340.811371	C_4v	340	-340.802563		201	D_3h	948	-950.509822	O_h	948	-950.505163
81	C_2v	345	-345.823858	C_2v	344	-344.808904		202	C_2v	952	-954.534640	C_s	952	-954.511785
82	C_s	349	-349.854256	C_s	349	-349.852200		203	C_s	957	-959.547221	C_s	957	-959.518406
83	C_2v	354	-354.848991	C₁	353	-353.858822		204	C_2v	962	-964.559737	C_s	962	-964.531115
84	C_s	358	-358.880453	C_s	358	-358.865503		205	C_s	968	-970.548436	C_4v	968	-970.543779
85	C_3v	363	-363.893075	C₁	363	-363.878154		206	C_s	972	-974.573390	C₁	972	-974.550400
86	C_3v	369	-369.893323	C_3v	369	-369.890818		207	C₁	977	-979.586042	C₁	977	-979.557021
87	C_s	373	-373.925239	C_s	373	-373.897301		208	C_s	982	-984.598632	C_s	982	-984.569728
88	C_s	378	-378.918456	C_s	378	-378.903785		209	C₂	988	-990.587048	C_2v	988	-990.582392
89	C₁	382	-382.962622	C_s	382	-382.959136		210	C_s	993	-995.623883	C_s	992	-994.589013
90	C₁	387	-387.975153	C_s	387	-387.971644		211	C_s	997	-999.676306	C_s	997	-999.668854
91	C_3v	393	-393.973219	C₁	391	-391.978268		212	C_3v	1002	-1004.703805	C₁	1002	-1004.681500
92	C_s	397	-397.987972	C_s	396	-396.985089		213	C_3v	1008	-1010.701838	C_3v	1008	-1010.694170
93	C_s	402	-403.000554	C_2v	402	-402.997758		214	C_s	1013	-1015.663226	C₁	1012	-1014.700933
94	C_s	407	-408.013642	C_2h	407	-408.010267		215	C₁	1018	-1020.675937	C_s	1017	-1019.707763
95	C_s	412	-413.033907	C₁	411	-412.016890		216	C_2v	1024	-1026.688608	C₁	1022	-1024.720474
96	C₁	416	-417.051025	C_s	416	-417.023581		217	C_s	1028	-1030.750923	C_s	1028	-1030.733147
97	C_s	421	-422.063556	C_s	421	-422.036224		218	C_s	1033	-1035.764031	C₁	1033	-1035.745788
98	C₁	427	-428.051560	C_s	427	-428.048886		219	C_s	1039	-1041.763110	C_s	1039	-1041.758454
99	C₁	432	-433.057605	C_s	431	-432.055507		220	C_2v	1044	-1046.788560	C₁	1043	-1045.765216
100	T_d	438	-439.070547	C₁	436	-437.062129		221	C₁	1048	-1050.829620	C₁	1048	-1050.771976
101	C_s	442	-443.077117	C₁	441	-442.074839		222	C_2v	1054	-1056.842395	C₁	1053	-1055.784684
102	C_2v	447	-448.090626	D_2h	447	-448.087502		223	C₁	1059	-1061.802006	C₁	1059	-1061.797349
103	C_s	451	-452.133555	C_s	451	-452.093982		224	C_s	1064	-1066.838557	C₁	1064	-1066.810061
104	C_3v	456	-457.159877	C_3v	456	-457.155374		225	C_s	1070	-1072.827388	C_s	1070	-1072.822733
105	C_2v	461	-462.140544	C₁	460	-461.161997		226	C_s	1074	-1076.891789	C₁	1074	-1076.829494
106	C₁	465	-466.196134	C_s	465	-466.168687		227	C_2v	1080	-1082.896660	C_s	1079	-1081.836252
107	C_3v	471	-472.165142	C₁	470	-471.181330		228	C₁	1085	-1087.904642	C₁	1084	-1086.848962
108	C_s	476	-477.197370	C_s	476	-477.193996		229	C_s	1090	-1092.866278	C_s	1090	-1092.861625
109	C_s	481	-482.179025	C₁	480	-481.200619		230	C_s	1095	-1097.903284	C₁	1095	-1097.874335
110	C₁	485	-486.234960	C₁	485	-486.207241		231	C_3v	1101	-1103.891660	C_3v	1101	-1103.887006
111	C_s	490	-491.247563	C₁	490	-491.219951		232	C₁	1105	-1107.956902	C₁	1105	-1107.893627
112	C_s	496	-497.235739	C_s	496	-497.232615		233	C₁	1110	-1112.998581	C₁	1110	-1112.991718
113	C_3v	501	-502.272818	C₁	500	-501.239237		234	C_s	1116	-1118.968917	C₁	1115	-1118.004358
114	C_s	505	-506.325189	C_2v	505	-506.319047		235	C₁	1121	-1124.023851	C_s	1121	-1124.017024
115	C₁	510	-511.338121	C_s	510	-511.331697		236	C_s	1126	-1129.048664	C_s	1125	-1128.023928
116	T_d	516	-517.351072	O_h	516	-517.344371		237	C_3v	1131	-1134.052107	C_s	1130	-1133.030936
117	C_s	521	-522.310736	C_s	520	-521.350995		238	C_3v	1137	-1140.051185	C₂	1135	-1138.049781
118	C_s	525	-526.374188	C_s	525	-526.357675		239	C_s	1141	-1144.081834	C₁	1141	-1144.056343
119	D_3h	531	-532.331339	C_s	530	-531.370330		240	C₁	1147	-1150.031161	C₁	1146	-1149.075229
120	C_2v	536	-537.385657	C_4v	536	-537.382998		241	C₁	1152	-1155.107374	C₁	1152	-1155.087898
121	C_s	541	-542.349802	C_s	540	-541.389622		242	C_3v	1158	-1161.089509	C₁	1157	-1160.100672
122	C₁	545	-546.410966	C₁	545	-546.396305		243	C_s	1163	-1166.132904	C₁	1163	-1166.113346
123	C_s	550	-551.432336	C_s	550	-551.408956		244	C_2v	1169	-1172.131493	D_2h	1169	-1172.126018
124	C_s	556	-557.422777	C_2v	556	-557.421621		245	C_3v	1173	-1176.178754	C_s	1173	-1176.132779
125	C_3v	561	-562.448408	C₁	560	-561.428244		246	C_s	1178	-1181.168892	C_2v	1178	-1181.139539
126	C₁	565	-566.458867	C_s	565	-566.434935		247	C_s	1183	-1186.193667	C₁	1183	-1186.152248
127	C_s	570	-571.471525	C₁	570	-571.447578		248	C₁	1189	-1192.170386	C_s	1189	-1192.164911
128	C_3v	576	-577.461394	C_2v	576	-577.460243		249	C_s	1194	-1197.197179	C₁	1194	-1197.177622
129	C₁	580	-581.508530	C₁	580	-581.466863		250	C_s	1200	-1203.195768	C_2v	1200	-1203.190294
130	C_3v	585	-586.522412	C_2v	585	-586.473552

These results are from:

Novel lattice-searching method for modeling the optimal strain-free close-packed isomers of clusters.

Journal of Physical Chemistry A 2007, 111 (12): 2336-2342

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