Global minima for clusters interacting with a binary Lennard-Jones
potential up to N=100 for various size ratios,
sigmaBB/sigmaAA.
For each minimum the energy and point group are given.
Click on a label to access the points file for the structure in Cartesian coordinates.
Alternatively, click here to access a tar file containing all the points.
|
|
1.05 |
|
|
1.1 |
|
|
1.15 |
|
|
1.2 |
|
|
1.25 |
|
|
1.3 |
N |
PG |
Energy |
|
PG |
Energy |
|
PG |
Energy |
|
PG |
Energy |
|
PG |
Energy |
|
PG |
Energy |
5 |
D3h |
-9.111507 |
|
D3h |
-9.119302 |
|
D3h |
-9.127219 |
|
D3h |
-9.135241 |
|
D3h |
-9.143350 |
|
D3h |
-9.151532 |
6 |
D4h |
-12.712962 |
|
D4h |
-12.715734 |
|
D4h |
-12.720554 |
|
D4h |
-12.727718 |
|
D4h |
-12.737707 |
|
D4h |
-12.751325 |
7 |
D5h |
-16.547241 |
|
C2v |
-16.557098 |
|
C2v |
-16.562111 |
|
C2v |
-16.565375 |
|
C2v |
-16.572175 |
|
C2v |
-16.576776 |
8 |
C1 |
-19.887476 |
|
C2v |
-19.948687 |
|
C2v |
-20.102320 |
|
C2v |
-20.233378 |
|
C2v |
-20.333773 |
|
C2v |
-20.400814 |
9 |
C2v |
-24.234145 |
|
Cs |
-24.300649 |
|
C2v |
-24.364017 |
|
Cs |
-24.442494 |
|
Cs |
-24.533074 |
|
C2v |
-24.644760 |
10 |
C3v |
-28.641948 |
|
C3v |
-28.771585 |
|
Cs |
-28.863192 |
|
Cs |
-28.963939 |
|
D3h |
-29.502679 |
|
D3h |
-29.896713 |
11 |
C2v |
-33.127634 |
|
C2v |
-33.371304 |
|
C3v |
-33.571031 |
|
Cs |
-33.966602 |
|
C2 |
-34.345763 |
|
D4d |
-34.749685 |
12 |
C5v |
-38.629544 |
|
C5v |
-38.954245 |
|
Cs |
-39.016600 |
|
Cs |
-39.055815 |
|
Cs |
-39.087588 |
|
C1 |
-39.203335 |
13 |
Ih |
-45.166580 |
|
Ih |
-45.543272 |
|
Ih |
-45.577215 |
|
C2v |
-45.553927 |
|
C5v |
-45.592206 |
|
C5v |
-45.601094 |
14 |
C3v |
-48.678921 |
|
C3v |
-49.049816 |
|
C3v |
-49.252081 |
|
C3v |
-49.327774 |
|
C1 |
-49.361851 |
|
Cs |
-49.421887 |
15 |
Cs |
-53.167589 |
|
Cs |
-53.599281 |
|
C2v |
-53.874698 |
|
C2v |
-54.064278 |
|
C2v |
-54.163210 |
|
Cs |
-54.222875 |
16 |
Cs |
-57.758981 |
|
Cs |
-58.279990 |
|
C1 |
-58.561496 |
|
Cs |
-58.855874 |
|
Cs |
-59.067444 |
|
C2v |
-59.470682 |
17 |
C3v |
-62.419138 |
|
C3v |
-63.059172 |
|
C3v |
-63.367529 |
|
C2 |
-63.715344 |
|
C2 |
-64.365365 |
|
Cs |
-64.790023 |
18 |
C5v |
-68.022619 |
|
C5v |
-68.792764 |
|
C5v |
-69.162203 |
|
C5v |
-69.601233 |
|
C5v |
-69.915015 |
|
C5v |
-70.151377 |
19 |
D5h |
-74.524048 |
|
D5h |
-75.433396 |
|
D5h |
-75.742422 |
|
D5h |
-76.235787 |
|
D5h |
-76.589260 |
|
D5h |
-76.859376 |
20 |
C2v |
-79.067291 |
|
C2v |
-80.143826 |
|
C2v |
-80.606044 |
|
Cs |
-81.049244 |
|
Cs |
-81.465579 |
|
Cs |
-81.777835 |
21 |
Cs |
-83.735808 |
|
C2v |
-84.978975 |
|
C2v |
-85.558493 |
|
C2v |
-85.958319 |
|
C2 |
-86.397935 |
|
C1 |
-86.806107 |
22 |
Cs |
-89.272798 |
|
C1 |
-90.682088 |
|
Cs |
-91.377400 |
|
Cs |
-91.867225 |
|
Cs |
-92.368564 |
|
Cs |
-92.720013 |
23 |
D3h |
-95.813706 |
|
C3v |
-97.429591 |
|
C2v |
-98.124846 |
|
C2v |
-98.645805 |
|
C2v |
-99.186042 |
|
D3h |
-99.606519 |
24 |
Cs |
-100.407430 |
|
Cs |
-102.241482 |
|
Cs |
-103.094695 |
|
C1 |
-103.594194 |
|
Cs |
-104.215802 |
|
Cs |
-104.674634 |
25 |
Cs |
-105.878653 |
|
Cs |
-108.045220 |
|
Cs |
-108.973915 |
|
Cs |
-109.567066 |
|
Cs |
-110.182559 |
|
Cs |
-110.621882 |
26 |
Td |
-112.438253 |
|
Td |
-114.892839 |
|
Td |
-115.856394 |
|
C3v |
-116.459773 |
|
C3v |
-117.119402 |
|
C3v |
-117.480017 |
27 |
Cs |
-116.926080 |
|
Cs |
-119.543605 |
|
Cs |
-120.824602 |
|
C1 |
-121.413505 |
|
Cs |
-122.140725 |
|
Cs |
-122.587527 |
28 |
Cs |
-122.322287 |
|
Cs |
-125.296607 |
|
Cs |
-126.686572 |
|
Cs |
-127.341138 |
|
Cs |
-128.036984 |
|
Cs |
-128.415202 |
29 |
D3h |
-128.795218 |
|
D3h |
-132.108090 |
|
D3h |
-133.610721 |
|
Cs |
-134.246055 |
|
C2v |
-134.974912 |
|
C2v |
-135.341699 |
30 |
C2v |
-133.409767 |
|
C2v |
-136.742249 |
|
C2v |
-138.632308 |
|
C1 |
-139.296381 |
|
C1 |
-139.997093 |
|
Cs |
-140.582023c |
31 |
Cs |
-138.662748c |
|
C1 |
-142.433255 |
|
C1 |
-144.488697 |
|
C1 |
-145.238298 |
|
C1 |
-145.962936 |
|
C1 |
-146.516926c |
32 |
C2v |
-145.044787 |
|
C2v |
-149.212031 |
|
C2v |
-151.384854 |
|
C1 |
-152.149159 |
|
Cs |
-152.905938 |
|
C2 |
-153.348422 |
33 |
Cs |
-150.010109 |
|
Cs |
-154.633546 |
|
Cs |
-157.272375 |
|
Cs |
-158.185112 |
|
Cs |
-159.258976 |
|
Cs |
-159.598157 |
34 |
D5h |
-156.228179 |
|
D5h |
-161.360048 |
|
D5h |
-164.222021 |
|
C5v |
-165.168631 |
|
C5v |
-166.318301 |
|
C5v |
-166.653616 |
35 |
C3v |
-161.190333 |
|
C3v |
-166.185706 |
|
C3v |
-168.882563 |
|
Cs |
-170.282025 |
|
Cs |
-171.344302 |
|
Cs |
-171.853006 |
36 |
C1 |
-166.111652c |
|
Cs |
-171.524014 |
|
Cs |
-174.798837 |
|
Cs |
-176.347917 |
|
Cs |
-177.367846 |
|
Cs |
-177.844845 |
37 |
Cs |
-172.189967 |
|
Cs |
-178.167061 |
|
Cs |
-181.675233 |
|
Cs |
-183.248506 |
|
Cs |
-184.345543 |
|
Cs |
-184.724505 |
38 |
Cs |
-177.209085 |
|
Cs |
-183.371989 |
|
C1 |
-187.367687 |
|
C1 |
-189.280007 |
|
C1 |
-190.778073 |
|
C1 |
-191.184019 |
39 |
C2v |
-183.003251 |
|
C2v |
-189.903875 |
|
C2v |
-194.229977 |
|
C5v |
-196.261792 |
|
C5v |
-197.847765 |
|
C2v |
-198.228135 |
40 |
Cs |
-188.146744 |
|
Cs |
-195.024681 |
|
Cs |
-199.703534 |
|
Cs |
-203.169138 |
|
Cs |
-204.897420 |
|
Cs |
-204.963823 |
41 |
C2 |
-193.743072 |
|
C3v |
-201.346753 |
|
C3v |
-206.479560 |
|
C2v |
-210.149549 |
|
C2v |
-212.023029 |
|
Cs |
-212.073757 |
42 |
Cs |
-199.257511 |
|
Cs |
-207.024045 |
|
C3v |
-212.864370 |
|
C3v |
-217.116931 |
|
C3v |
-219.151586 |
|
C3v |
-219.163369 |
43 |
C1 |
-205.003305c |
|
C2v |
-213.011525 |
|
C2v |
-219.440909 |
|
C2v |
-224.072028 |
|
C2v |
-226.283209 |
|
C2v |
-226.239574 |
44 |
Cs |
-210.978612 |
|
C5v |
-218.600859 |
|
C5v |
-226.066862 |
|
C5v |
-231.099052 |
|
C5v |
-233.490683 |
|
C5v |
-233.385520 |
45 |
C1 |
-216.856331 |
|
Ih |
-224.652192 |
|
Ih |
-232.763363 |
|
Ih |
-238.202225 |
|
Ih |
-240.774604 |
|
Ih |
-240.676356 |
46 |
Cs |
-223.210589 |
|
C1 |
-229.387288b |
|
C2v |
-237.126607 |
|
C2v |
-242.531934 |
|
C2v |
-245.105004 |
|
C1 |
-245.364214 |
47 |
C1 |
-228.725544 |
|
Cs |
-234.934267c |
|
Cs |
-242.723641 |
|
Cs |
-248.218022 |
|
Cs |
-251.068364 |
|
Cs |
-251.181462 |
48 |
C1 |
-235.079224 |
|
C3v |
-240.845542 |
|
C3v |
-249.375588 |
|
C3v |
-255.212873 |
|
C3v |
-258.051347 |
|
C3v |
-258.057115 |
49 |
Cs |
-242.011604 |
|
Cs |
-247.555272 |
|
Cs |
-254.328385 |
|
C1 |
-260.339254 |
|
C1 |
-263.648530 |
|
C1 |
-264.146588 |
50 |
Cs |
-247.882695 |
|
Cs |
-254.363907 |
|
C2v |
-260.903328 |
|
C2v |
-267.329407 |
|
C2v |
-270.658086 |
|
Cs |
-271.250575 |
51 |
C2v |
-254.916947 |
|
D6d |
-261.263002 |
|
D3d |
-265.962776c |
|
C1 |
-272.214736 |
|
C1 |
-276.007398 |
|
Cs |
-277.913411 |
52 |
C3v |
-261.953177 |
|
Cs |
-266.585540 |
|
Cs |
-272.093082 |
|
Cs |
-279.115531 |
|
Cs |
-282.974620 |
|
Cs |
-285.100422 |
53 |
C2v |
-268.991573 |
|
C2 |
-271.915714 |
|
Cs |
-277.756061 |
|
Cs |
-284.687258 |
|
Cs |
-289.573568 |
|
Cs |
-292.286192 |
54 |
C5v |
-276.058231 |
|
D3h |
-278.194041 |
|
Cs |
-283.532817 |
|
Cs |
-291.129765 |
|
D5h |
-296.605354 |
|
D5h |
-299.477866 |
55 |
Ih |
-283.154531 |
|
Cs |
-284.159496 |
|
C1 |
-289.358203a |
|
C5v |
-297.413420 |
|
C5v |
-303.663061 |
|
C5v |
-306.733764 |
56 |
C3v |
-287.691892 |
|
C2 |
-290.398039 |
|
C2 |
-296.263148 |
|
D5h |
-304.064330 |
|
D5h |
-310.691065 |
|
D5h |
-313.981977 |
57 |
Cs |
-292.490914 |
|
Td |
-296.039531 |
|
Cs |
-302.288570c |
|
Cs |
-308.603733 |
|
Cs |
-315.238733 |
|
Cs |
-318.655257 |
58 |
C3v |
-298.295002 |
|
C3v |
-302.562491 |
|
Cs |
-309.171713 |
|
C2v |
-314.892908 |
|
C2v |
-321.914589 |
|
C2v |
-325.589970 |
59 |
C2v |
-303.893779 |
|
C2v |
-309.038480 |
|
C1 |
-315.171713b |
|
Cs |
-320.706313 |
|
Cs |
-327.501569 |
|
Cs |
-331.286991 |
60 |
Cs |
-310.001341 |
|
C3v |
-315.474426 |
|
C2 |
-321.988253 |
|
C1 |
-326.165572 |
|
C1 |
-333.705967 |
|
C2v |
-338.396340 |
61 |
C2v |
-316.112220 |
|
Td |
-321.775834 |
|
C1 |
-327.728804 |
|
Cs |
-332.499319 |
|
Cs |
-339.574283c |
|
Cs |
-345.440684 |
62 |
Cs |
-321.789205 |
|
Cs |
-326.823952c |
|
Cs |
-334.662475 |
|
C1 |
-339.138840c |
|
D3h |
-346.177037 |
|
D3h |
-352.541258 |
63 |
C1 |
-327.901806 |
|
C3v |
-333.289735c |
|
Cs |
-340.639075 |
|
Cs |
-345.885361 |
|
Cs |
-351.339146c |
|
C3v |
-357.469508 |
64 |
Cs |
-334.013197 |
|
C3 |
-339.577727c |
|
C2 |
-347.239596c |
|
C2 |
-352.249726c |
|
D3h |
-358.040393 |
|
Cs |
-363.997742 |
65 |
Cs |
-339.910437 |
|
Cs |
-345.702127c |
|
Cs |
-352.920771 |
|
C1 |
-358.785658c |
|
Cs |
-363.512662 |
|
Cs |
-369.664027 |
66 |
C1 |
-346.360633 |
|
Cs |
-352.051080c |
|
C1 |
-359.534384 |
|
Cs |
-365.735817 |
|
Cs |
-370.103112 |
|
Td |
-376.666635 |
67 |
Cs |
-352.827543 |
|
C1 |
-358.106731c |
|
Cs |
-365.780253 |
|
C1 |
-372.494895 |
|
D5d |
-376.843606a |
|
D5d |
-383.146334a |
68 |
C1 |
-359.272795 |
|
Cs |
-364.666125 |
|
C1 |
-371.831801c |
|
Cs |
-378.825463 |
|
C2v |
-383.252132c |
|
Cs |
-387.691297c |
69 |
Cs |
-365.744424 |
|
C1 |
-371.201139 |
|
C1 |
-378.279505 |
|
C1 |
-384.981542c |
|
Cs |
-389.872707c |
|
Cs |
-393.796485c |
70 |
C5v |
-372.669868 |
|
C3v |
-377.921655c |
|
Cs |
-385.326178 |
|
C1 |
-391.581513c |
|
Cs |
-396.944371 |
|
Cs |
-400.540009 |
71 |
C5v |
-379.710375 |
|
Cs |
-384.295723c |
|
C1 |
-391.564061 |
|
C1 |
-398.156558c |
|
C1 |
-403.529486 |
|
C1 |
-407.410007c |
72 |
C1 |
-385.168824 |
|
Cs |
-390.588771c |
|
C1 |
-397.654760 |
|
C1 |
-404.628675c |
|
Cs |
-410.107263 |
|
Cs |
-414.312666 |
73 |
Cs |
-391.559518 |
|
C3v |
-396.776526c |
|
C1 |
-404.046888 |
|
Cs |
-411.255891c |
|
C1 |
-416.498169 |
|
C1 |
-420.923993 |
74 |
Cs |
-397.664635 |
|
Cs |
-402.397866c |
|
C1 |
-410.534023c |
|
C1 |
-418.261933 |
|
C1 |
-423.659482 |
|
C2v |
-427.714840 |
75 |
Cs |
-403.509173a |
|
Cs |
-408.569903c |
|
C1 |
-417.299214 |
|
Cs |
-425.265743 |
|
C1 |
-430.250717 |
|
C1 |
-434.557994 |
76 |
C1 |
-409.836259 |
|
C1 |
-414.633801c |
|
C1 |
-423.812270 |
|
Cs |
-431.192388 |
|
C1 |
-436.538490c |
|
C2 |
-441.662589 |
77 |
Cs |
-416.441050 |
|
C1 |
-420.873025c |
|
C1 |
-430.684586 |
|
C1 |
-437.822083c |
|
C1 |
-443.347693c |
|
C1 |
-448.595192 |
78 |
C1 |
-422.800176 |
|
C1 |
-427.264722c |
|
C1 |
-436.990405 |
|
Cs |
-444.822988c |
|
C2v |
-450.147772 |
|
C2v |
-455.747811 |
79 |
C1 |
-429.291308 |
|
C1 |
-433.882967c |
|
Cs |
-443.855667 |
|
C1 |
-451.342508 |
|
Cs |
-457.300970 |
|
Cs |
-462.413785 |
80 |
Cs |
-436.214492 |
|
C1 |
-440.436405c |
|
C1 |
-450.392713c |
|
Cs |
-457.933230 |
|
Cs |
-464.399834 |
|
C2v |
-469.652236 |
81 |
C2v |
-443.191273 |
|
C1 |
-446.783469c |
|
C1 |
-456.626482c |
|
Cs |
-464.422970 |
|
C1 |
-471.122664c |
|
Cs |
-476.399256 |
82 |
C2v |
-448.772200 |
|
S6 |
-453.113837 |
|
D2h |
-463.282074 |
|
D2h |
-471.263190 |
|
C1 |
-477.619634c |
|
Cs |
-483.437070 |
83 |
C1 |
-455.072951 |
|
C1 |
-459.576481c |
|
C1 |
-470.061091 |
|
C1 |
-477.723147 |
|
C1 |
-484.474951 |
|
C1 |
-490.324955 |
84 |
Cs |
-461.542943 |
|
C2 |
-466.338378c |
|
C1 |
-476.669838 |
|
Cs |
-484.538812 |
|
Cs |
-491.591546 |
|
Cs |
-497.524938 |
85 |
C1 |
-468.086930 |
|
C1 |
-472.943379c |
|
Cs |
-483.671543 |
|
Cs |
-491.066290 |
|
C2v |
-498.453301 |
|
C1 |
-504.660242 |
86 |
Cs |
-474.634175 |
|
C2 |
-479.520778c |
|
C1 |
-490.630031 |
|
C1 |
-497.860282c |
|
Cs |
-504.842168 |
|
C2v |
-511.844354 |
87 |
Cs |
-481.551013 |
|
C1 |
-485.876908c |
|
Cs |
-497.578761 |
|
C1 |
-504.764331c |
|
C2v |
-511.400044 |
|
Cs |
-518.785356 |
88 |
C3v |
-488.468369 |
|
C2 |
-492.216494c |
|
Cs |
-503.728759 |
|
C1 |
-511.429454c |
|
Cs |
-518.256499 |
|
D6h |
-525.996499 |
89 |
Cs |
-494.056891 |
|
C1 |
-498.342007c |
|
C1 |
-509.762848c |
|
C1 |
-517.713603c |
|
C2v |
-525.381891 |
|
Cs |
-530.791989 |
90 |
C1 |
-500.273073c |
|
Cs |
-504.977129 |
|
Cs |
-516.704386c |
|
C1 |
-524.617913 |
|
Cs |
-531.763926 |
|
Cs |
-537.327668c |
91 |
Cs |
-506.729133 |
|
Cs |
-511.845979 |
|
Cs |
-522.859880c |
|
C3v |
-531.680233 |
|
C2v |
-538.411196 |
|
C2v |
-542.989912 |
92 |
C1 |
-513.205038 |
|
C1 |
-518.431759 |
|
C2 |
-529.175479c |
|
Cs |
-538.316013c |
|
C1 |
-544.507909 |
|
C1 |
-549.757224 |
93 |
C2v |
-519.775813 |
|
C1 |
-524.964281 |
|
C1 |
-535.438373c |
|
Cs |
-544.766420c |
|
C1 |
-551.431854 |
|
C2 |
-556.443498 |
94 |
Cs |
-526.614509 |
|
Cs |
-531.583051 |
|
C2 |
-541.710528c |
|
C3v |
-551.033813 |
|
C1 |
-558.070885c |
|
C1 |
-562.801205c |
95 |
Cs |
-533.465067 |
|
C2v |
-538.741277 |
|
Cs |
-548.732770 |
|
C1 |
-557.344364c |
|
C1 |
-564.709518c |
|
C1 |
-569.480421c |
96 |
Cs |
-539.063361 |
|
C1 |
-544.671597 |
|
C1 |
-555.145507c |
|
C1 |
-563.716640c |
|
C1 |
-571.186152c |
|
C1 |
-575.910167c |
97 |
Cs |
-545.436537b |
|
C1 |
-551.416081 |
|
C1 |
-561.876490c |
|
C1 |
-570.897065c |
|
Cs |
-577.948696c |
|
C1 |
-582.370803c |
98 |
C1 |
-551.683813 |
|
C1 |
-558.264685 |
|
C2 |
-568.603054 |
|
C1 |
-578.000233c |
|
C1 |
-584.657938c |
|
C1 |
-589.359372c |
99 |
C1 |
-558.310074 |
|
C1 |
-564.964519 |
|
C1 |
-575.609709 |
|
C1 |
-585.066165c |
|
C1 |
-591.055934 |
|
C1 |
-596.343943c |
100 |
C1 |
-564.909753 |
|
C1 |
-571.812888 |
|
D3 |
-582.701043 |
|
C1 |
-591.743842c |
|
C1 |
-598.062329c |
|
C1 |
-603.372251c |
|
a based on a structure found by Wayne Pullan.
b structure found by Wayne Pullan.
c structure found by Andrea Cassioli, Marco Locatelli and Fabio Schoen.