|
|
Database |
-
Lennard-Jones Clusters
Lennard-Jones clusters have become a much-studied test system
for global optimization methods designed for configurational problems.
The application of the `basin-hopping' algorithm is one of the most
successful methods in the size regime N<110.
Most of the global minima have structures based upon the Mackay
icosahedron. The exceptions, which are based on a face-centred-cubic
truncated octahedron (N=38) and Marks decahedra (N=75-77,102-104),
provide a stiff test for any putative global optimization algorithm.
The basin-hopping and genetic algorithms are the only unbiased
global optimization methods which have found the decahedral global minima.
More information about the global minima can be accessed from the following
pages:
-
Tables of Global minima:
-
Global minima of LJN 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.
The unit of length is sigma.
-
The work on N<110 has been published in
-
- 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 110 Atoms
See also the quantum Lennard-Jones clusters database entry. The inclusion of the zero-point energy can cause some of the global minima to change.
-
If you can improve on any of the results given in these pages email me,
and I will update the database.
|
|
Global minima of LJN for N=562-1000.
Click on a label to access the points file for the structure in
Cartesian coordinates.
Or click here for a gzipped tar file of all the points.
The unit of energy is the pair
well depth and the unit of length is sigma.
These results have been reported in:
- Y. Xiang, L. Cheng, W. Cai and X. Shao, J. Phys. Chem. A 108, 9516 (2004).
Structural distribution of Lennard-Jones clusters containing 562 to 1000 atoms
except at N=580 which has been found by Huang Wenqi, Lai Xiangjing and Xu
Ruchu.
| N |
Energy |
|
N |
Energy |
|
N |
Energy |
|
N |
Energy |
| 562 |
-3847.376685 |
|
563 |
-3853.287758 |
|
564 |
-3860.238707 |
|
565 |
-3867.293295 |
| 566 |
-3874.545764 |
|
567 |
-3881.798364 |
|
568 |
-3889.051094 |
|
569 |
-3895.895147 |
| 570 |
-3902.741575 |
|
571 |
-3909.961214 |
|
572 |
-3917.261719 |
|
573 |
-3924.561134 |
| 574 |
-3931.860500 |
|
575 |
-3939.113424 |
|
576 |
-3946.366479 |
|
577 |
-3953.619403 |
| 578 |
-3960.872458 |
|
579 |
-3968.124799 |
|
580 |
-3975.377143 |
|
581 |
-3982.629525 |
| 582 |
-3989.882038 |
|
583 |
-3996.736300 |
|
584 |
-4003.590347 |
|
585 |
-4010.990978 |
| 586 |
-4018.582963 |
|
587 |
-4025.881619 |
|
588 |
-4033.180253 |
|
589 |
-4040.433756 |
| 590 |
-4047.686770 |
|
591 |
-4054.939563 |
|
592 |
-4062.192358 |
|
593 |
-4069.444445 |
| 594 |
-4076.696662 |
|
595 |
-4083.948931 |
|
596 |
-4090.920981 |
|
597 |
-4098.273955 |
| 598 |
-4105.832339 |
|
599 |
-4113.130489 |
|
600 |
-4120.428618 |
|
601 |
-4127.726727 |
| 602 |
-4134.979952 |
|
603 |
-4142.233179 |
|
604 |
-4149.486406 |
|
605 |
-4156.896269 |
| 606 |
-4164.538164 |
|
607 |
-4172.072641 |
|
608 |
-4179.757692 |
|
609 |
-4187.291689 |
| 610 |
-4194.940511 |
|
611 |
-4202.467061 |
|
612 |
-4210.124370 |
|
613 |
-4217.643274 |
| 614 |
-4225.342009 |
|
615 |
-4232.860448 |
|
616 |
-4240.525779 |
|
617 |
-4248.036524 |
| 618 |
-4255.392520 |
|
619 |
-4262.967594 |
|
620 |
-4270.926392 |
|
621 |
-4278.428797 |
| 622 |
-4285.785595 |
|
623 |
-4293.374481 |
|
624 |
-4301.333497 |
|
625 |
-4308.827405 |
| 626 |
-4316.079701 |
|
627 |
-4323.332127 |
|
628 |
-4330.584553 |
|
629 |
-4337.836978 |
| 630 |
-4345.089534 |
|
631 |
-4352.341083 |
|
632 |
-4359.590022 |
|
633 |
-4366.074217 |
| 634 |
-4373.428774 |
|
635 |
-4380.895395 |
|
636 |
-4388.569826 |
|
637 |
-4396.029728 |
| 638 |
-4403.326136 |
|
639 |
-4410.578935 |
|
640 |
-4417.831733 |
|
641 |
-4425.083803 |
| 642 |
-4432.336003 |
|
643 |
-4439.587263 |
|
644 |
-4446.837306 |
|
645 |
-4453.827853 |
| 646 |
-4461.078058 |
|
647 |
-4468.096464 |
|
648 |
-4475.807040 |
|
649 |
-4483.231116 |
| 650 |
-4490.882106 |
|
651 |
-4498.828911 |
|
652 |
-4506.152061 |
|
653 |
-4514.127901 |
| 654 |
-4522.237084 |
|
655 |
-4529.460139 |
|
656 |
-4536.712799 |
|
657 |
-4544.483116 |
| 658 |
-4551.706161 |
|
659 |
-4558.959717 |
|
660 |
-4566.730001 |
|
661 |
-4573.952330 |
| 662 |
-4581.204895 |
|
663 |
-4588.975484 |
|
664 |
-4596.197078 |
|
665 |
-4603.912775 |
| 666 |
-4611.291368 |
|
667 |
-4618.644337 |
|
668 |
-4626.349994 |
|
669 |
-4634.299877 |
| 670 |
-4641.668692 |
|
671 |
-4649.022423 |
|
672 |
-4656.743036 |
|
673 |
-4664.692986 |
| 674 |
-4672.051833 |
|
675 |
-4679.303997 |
|
676 |
-4686.556156 |
|
677 |
-4693.808242 |
| 678 |
-4701.060363 |
|
679 |
-4708.311551 |
|
680 |
-4715.562864 |
|
681 |
-4722.557903 |
| 682 |
-4729.812239 |
|
683 |
-4737.032869 |
|
684 |
-4744.376499 |
|
685 |
-4752.053386 |
| 686 |
-4759.274013 |
|
687 |
-4766.617576 |
|
688 |
-4774.294327 |
|
689 |
-4781.514121 |
| 690 |
-4788.862655 |
|
691 |
-4796.534940 |
|
692 |
-4804.209895 |
|
693 |
-4812.110308 |
| 694 |
-4819.465378 |
|
695 |
-4827.378185 |
|
696 |
-4835.496768 |
|
697 |
-4842.851550 |
| 698 |
-4850.206297 |
|
699 |
-4857.934939 |
|
700 |
-4865.879825 |
|
701 |
-4873.234479 |
| 702 |
-4880.589099 |
|
703 |
-4888.317218 |
|
704 |
-4896.261781 |
|
705 |
-4903.616305 |
| 706 |
-4910.881054 |
|
707 |
-4918.698384 |
|
708 |
-4926.642617 |
|
709 |
-4933.899132 |
| 710 |
-4941.153121 |
|
711 |
-4948.407145 |
|
712 |
-4955.661206 |
|
713 |
-4962.912199 |
| 714 |
-4970.163701 |
|
715 |
-4977.414567 |
|
716 |
-4984.410587 |
|
717 |
-4991.660582 |
| 718 |
-4998.669249 |
|
719 |
-5005.931540 |
|
720 |
-5013.794518 |
|
721 |
-5021.091222 |
| 722 |
-5028.346115 |
|
723 |
-5035.994450 |
|
724 |
-5043.291232 |
|
725 |
-5050.546387 |
| 726 |
-5057.800861 |
|
727 |
-5065.896282 |
|
728 |
-5073.284623 |
|
729 |
-5081.042333 |
| 730 |
-5088.472966 |
|
731 |
-5096.457618 |
|
732 |
-5104.355782 |
|
733 |
-5111.708608 |
| 734 |
-5119.611670 |
|
735 |
-5127.726976 |
|
736 |
-5135.079541 |
|
737 |
-5142.432052 |
| 738 |
-5150.158874 |
|
739 |
-5158.098279 |
|
740 |
-5165.450663 |
|
741 |
-5172.706364 |
| 742 |
-5180.529718 |
|
743 |
-5188.468706 |
|
744 |
-5195.724475 |
|
745 |
-5202.980280 |
| 746 |
-5210.234680 |
|
747 |
-5217.489081 |
|
748 |
-5224.742084 |
|
749 |
-5231.995215 |
| 750 |
-5239.131663 |
|
751 |
-5246.240920 |
|
752 |
-5253.376181 |
|
753 |
-5260.486552 |
| 754 |
-5267.902856 |
|
755 |
-5276.024042 |
|
756 |
-5283.248304 |
|
757 |
-5290.488239 |
| 758 |
-5298.253262 |
|
759 |
-5305.477507 |
|
760 |
-5312.718230 |
|
761 |
-5320.483317 |
| 762 |
-5327.706748 |
|
763 |
-5335.050154 |
|
764 |
-5342.800525 |
|
765 |
-5350.233771 |
| 766 |
-5358.212959 |
|
767 |
-5366.108742 |
|
768 |
-5373.460266 |
|
769 |
-5381.353744 |
| 770 |
-5389.465326 |
|
771 |
-5396.816491 |
|
772 |
-5404.167708 |
|
773 |
-5411.893332 |
| 774 |
-5419.829556 |
|
775 |
-5427.180826 |
|
776 |
-5434.438365 |
|
777 |
-5442.257421 |
| 778 |
-5450.193696 |
|
779 |
-5457.451291 |
|
780 |
-5464.707535 |
|
781 |
-5472.390187 |
| 782 |
-5479.648067 |
|
783 |
-5486.904329 |
|
784 |
-5494.160631 |
|
785 |
-5502.226799 |
| 786 |
-5509.611098 |
|
787 |
-5517.353762 |
|
788 |
-5524.788962 |
|
789 |
-5532.765423 |
| 790 |
-5540.657899 |
|
791 |
-5548.042380 |
|
792 |
-5555.893926 |
|
793 |
-5564.001405 |
| 794 |
-5571.405561 |
|
795 |
-5579.086419 |
|
796 |
-5586.607063 |
|
797 |
-5594.570648 |
| 798 |
-5602.537500 |
|
799 |
-5610.645858 |
|
800 |
-5617.904215 |
|
801 |
-5625.160676 |
| 802 |
-5632.417178 |
|
803 |
-5639.673682 |
|
804 |
-5646.930187 |
|
805 |
-5654.186734 |
| 806 |
-5661.439825 |
|
807 |
-5668.428355 |
|
808 |
-5675.681568 |
|
809 |
-5682.669719 |
| 810 |
-5689.923053 |
|
811 |
-5697.697979 |
|
812 |
-5704.993260 |
|
813 |
-5712.249964 |
| 814 |
-5719.889178 |
|
815 |
-5727.254474 |
|
816 |
-5734.477393 |
|
817 |
-5742.081610 |
| 818 |
-5749.670074 |
|
819 |
-5757.354578 |
|
820 |
-5764.577273 |
|
821 |
-5772.084288 |
| 822 |
-5779.768096 |
|
823 |
-5787.452061 |
|
824 |
-5795.202927 |
|
825 |
-5802.605436 |
| 826 |
-5810.600094 |
|
827 |
-5818.502232 |
|
828 |
-5825.829051 |
|
829 |
-5833.731091 |
| 830 |
-5841.836126 |
|
831 |
-5849.185743 |
|
832 |
-5856.444416 |
|
833 |
-5864.257422 |
| 834 |
-5872.189749 |
|
835 |
-5879.448440 |
|
836 |
-5886.706637 |
|
837 |
-5894.377564 |
| 838 |
-5901.636273 |
|
839 |
-5908.894773 |
|
840 |
-5916.564882 |
|
841 |
-5923.823608 |
| 842 |
-5931.353202 |
|
843 |
-5939.271635 |
|
844 |
-5946.673717 |
|
845 |
-5954.680186 |
| 846 |
-5962.578501 |
|
847 |
-5969.960883 |
|
848 |
-5977.796569 |
|
849 |
-5985.898651 |
| 850 |
-5993.301055 |
|
851 |
-6000.993302 |
|
852 |
-6008.497839 |
|
853 |
-6016.456651 |
| 854 |
-6024.423236 |
|
855 |
-6032.525990 |
|
856 |
-6039.784843 |
|
857 |
-6047.043737 |
| 858 |
-6054.708390 |
|
859 |
-6061.967261 |
|
860 |
-6069.226173 |
|
861 |
-6076.890393 |
| 862 |
-6084.149283 |
|
863 |
-6091.408213 |
|
864 |
-6098.704534 |
|
865 |
-6106.601284 |
| 866 |
-6114.031451 |
|
867 |
-6121.863695 |
|
868 |
-6129.908389 |
|
869 |
-6137.389533 |
| 870 |
-6145.491276 |
|
871 |
-6153.387416 |
|
872 |
-6161.282869 |
|
873 |
-6168.630532 |
| 874 |
-6176.732121 |
|
875 |
-6184.703843 |
|
876 |
-6192.806006 |
|
877 |
-6200.065009 |
| 878 |
-6207.324053 |
|
879 |
-6214.987544 |
|
880 |
-6222.246563 |
|
881 |
-6229.505624 |
| 882 |
-6237.168391 |
|
883 |
-6244.427426 |
|
884 |
-6252.323028 |
|
885 |
-6261.338978 |
| 886 |
-6268.598027 |
|
887 |
-6275.969721 |
|
888 |
-6283.878319 |
|
889 |
-6291.887710 |
| 890 |
-6300.903543 |
|
891 |
-6308.162614 |
|
892 |
-6315.533826 |
|
893 |
-6323.442320 |
| 894 |
-6331.448671 |
|
895 |
-6340.467138 |
|
896 |
-6347.726230 |
|
897 |
-6355.096967 |
| 898 |
-6363.005202 |
|
899 |
-6371.011413 |
|
900 |
-6380.029779 |
|
901 |
-6387.288891 |
| 902 |
-6394.659807 |
|
903 |
-6402.568020 |
|
904 |
-6410.575785 |
|
905 |
-6419.594218 |
| 906 |
-6426.853350 |
|
907 |
-6434.224282 |
|
908 |
-6442.132656 |
|
909 |
-6450.140769 |
| 910 |
-6459.160539 |
|
911 |
-6466.419675 |
|
912 |
-6473.678854 |
|
913 |
-6480.938076 |
| 914 |
-6488.197300 |
|
915 |
-6495.456527 |
|
916 |
-6502.715796 |
|
917 |
-6509.975026 |
| 918 |
-6517.234300 |
|
919 |
-6524.493575 |
|
920 |
-6531.752854 |
|
921 |
-6539.012175 |
| 922 |
-6546.271539 |
|
923 |
-6552.722600 |
|
924 |
-6558.225148 |
|
925 |
-6565.533988 |
| 926 |
-6572.793503 |
|
927 |
-6580.053022 |
|
928 |
-6587.312542 |
|
929 |
-6594.571901 |
| 930 |
-6601.831262 |
|
931 |
-6609.090626 |
|
932 |
-6616.349914 |
|
933 |
-6623.609245 |
| 934 |
-6630.868620 |
|
935 |
-6637.923024 |
|
936 |
-6645.788882 |
|
937 |
-6653.157765 |
| 938 |
-6660.986510 |
|
939 |
-6668.356219 |
|
940 |
-6676.224783 |
|
941 |
-6683.553791 |
| 942 |
-6691.428659 |
|
943 |
-6698.737233 |
|
944 |
-6706.631600 |
|
945 |
-6713.940121 |
| 946 |
-6721.248620 |
|
947 |
-6728.508299 |
|
948 |
-6735.768021 |
|
949 |
-6743.027703 |
| 950 |
-6750.287429 |
|
951 |
-6757.546799 |
|
952 |
-6764.806171 |
|
953 |
-6772.065512 |
| 954 |
-6779.462540 |
|
955 |
-6786.813661 |
|
956 |
-6794.696561 |
|
957 |
-6802.065906 |
| 958 |
-6809.895503 |
|
959 |
-6817.264754 |
|
960 |
-6825.143469 |
|
961 |
-6832.457397 |
| 962 |
-6840.342072 |
|
963 |
-6847.650109 |
|
964 |
-6855.540126 |
|
965 |
-6862.848135 |
| 966 |
-6870.156135 |
|
967 |
-6877.416196 |
|
968 |
-6884.676024 |
|
969 |
-6891.935744 |
| 970 |
-6899.195466 |
|
971 |
-6906.454831 |
|
972 |
-6913.714239 |
|
973 |
-6921.278396 |
| 974 |
-6928.563000 |
|
975 |
-6936.619136 |
|
976 |
-6944.757565 |
|
977 |
-6952.028508 |
| 978 |
-6959.952005 |
|
979 |
-6967.259714 |
|
980 |
-6975.145854 |
|
981 |
-6982.453534 |
| 982 |
-6990.339103 |
|
983 |
-6997.646753 |
|
984 |
-7004.954394 |
|
985 |
-7012.262026 |
| 986 |
-7019.824521 |
|
987 |
-7027.981154 |
|
988 |
-7035.349936 |
|
989 |
-7043.239479 |
| 990 |
-7051.396344 |
|
991 |
-7058.765030 |
|
992 |
-7066.725015 |
|
993 |
-7074.881405 |
| 994 |
-7082.249979 |
|
995 |
-7090.208621 |
|
996 |
-7098.367102 |
|
997 |
-7105.735481 |
| 998 |
-7113.103883 |
|
999 |
-7120.842638 |
|
1000 |
-7128.821829 |
|
|
Global minima of LJN for N=310-561.
Click on a label to access the points file for the structure in
Cartesian coordinates.
Or click here for a gzipped tar file of all the points.
The unit of energy is the pair
well depth and the unit of length is sigma.
These results have been reported in:
- Y. Xiang, H. Jiang, W. Cai and X. Shao, J.
Phys. Chem. A, 108, 3586-3592 (2004)
An efficient method based on lattice construction and
the genetic algorithm for optimization of large Lennard-Jones clusters
except those at N=542-3, 546-8, which have been found by Carlos Barron,
those at N=506, 521, 537-8 and 541 which have been found by Hiroshi Takeuchi,
and those at N=326, 533 and 536, which have been found by Huang Wenqi, Lai Xiangjing and Xu Ruchu.
| N |
Energy |
|
N |
Energy |
| 310 |
-2012.098565 |
|
436 |
-2914.370506 |
| 311 |
-2017.838110 |
|
437 |
-2921.599324 |
| 312 |
-2024.652123 |
|
438 |
-2928.593267 |
| 313 |
-2031.396713 |
|
439 |
-2935.822327 |
| 314 |
-2038.173131 |
|
440 |
-2942.814971 |
| 315 |
-2044.980920 |
|
441 |
-2950.044086 |
| 316 |
-2052.140774 |
|
442 |
-2957.035985 |
| 317 |
-2058.468188 |
|
443 |
-2964.265503 |
| 318 |
-2064.797071 |
|
444 |
-2970.965828 |
| 319 |
-2071.874428 |
|
445 |
-2978.214367 |
| 320 |
-2079.108659 |
|
446 |
-2985.461112 |
| 321 |
-2086.343410 |
|
447 |
-2292.783729 |
| 322 |
-2093.169666 |
|
448 |
-3000.081058 |
| 323 |
-2099.995344 |
|
449 |
-3007.846605 |
| 324 |
-2106.682396 |
|
450 |
-3015.164293 |
| 325 |
-2113.917005 |
|
451 |
-3022.415641 |
| 326 |
-2120.916339 |
|
452 |
-3030.187369 |
| 327 |
-2128.150926 |
|
453 |
-3038.072927 |
| 328 |
-2134.488722 |
|
454 |
-3045.324373 |
| 329 |
-2141.430727 |
|
455 |
-3052.572975 |
| 330 |
-2148.373452 |
|
456 |
-3060.221313 |
| 331 |
-2155.607546 |
|
457 |
-3067.473860 |
| 332 |
-2162.436139 |
|
458 |
-3074.722501 |
| 333 |
-2169.283670 |
|
459 |
-3081.971267 |
| 334 |
-2176.278417 |
|
460 |
-3089.218142 |
| 335 |
-2183.512126 |
|
461 |
-3096.465023 |
| 336 |
-2190.508068 |
|
462 |
-3103.692087 |
| 337 |
-2197.741651 |
|
463 |
-3110.995000 |
| 338 |
-2204.148933 |
|
464 |
-3118.849641 |
| 339 |
-2211.382035 |
|
465 |
-3126.703679 |
| 340 |
-2218.615332 |
|
466 |
-3133.956743 |
| 341 |
-2225.849333 |
|
467 |
-3141.864153 |
| 342 |
-2233.317755 |
|
468 |
-3149.937648 |
| 343 |
-2240.629347 |
|
469 |
-3157.190780 |
| 344 |
-2248.419339 |
|
470 |
-3164.439402 |
| 345 |
-2255.752944 |
|
471 |
-3171.688153 |
| 346 |
-2262.986228 |
|
472 |
-3178.936910 |
| 347 |
-2270.792335 |
|
473 |
-3186.185673 |
| 348 |
-2278.712819 |
|
474 |
-3193.434565 |
| 349 |
-2285.948844 |
|
475 |
-3200.661820 |
| 350 |
-2293.181867 |
|
476 |
-3207.648521 |
| 351 |
-2300.415400 |
|
477 |
-3214.876229 |
| 352 |
-2307.648890 |
|
478 |
-3221.861849 |
| 353 |
-2314.882331 |
|
479 |
-3229.090010 |
| 354 |
-2322.116279 |
|
480 |
-3236.073847 |
| 355 |
-2329.348215 |
|
481 |
-3243.302482 |
| 356 |
-2335.824438 |
|
482 |
-3250.284319 |
| 357 |
-2342.300666 |
|
483 |
-3257.513447 |
| 358 |
-2348.782310 |
|
484 |
-3264.493944 |
| 359 |
-2355.979723 |
|
485 |
-3271.723567 |
| 360 |
-2363.212317 |
|
486 |
-3278.642178 |
| 361 |
-2370.445417 |
|
487 |
-3285.926242 |
| 362 |
-2377.676598 |
|
488 |
-3293.718435 |
| 363 |
-2384.656316 |
|
489 |
-3301.032607 |
| 364 |
-2391.887483 |
|
490 |
-3308.285790 |
| 365 |
-2398.871603 |
|
491 |
-3316.048882 |
| 366 |
-2406.102769 |
|
492 |
-3323.927687 |
| 367 |
-2412.928006 |
|
493 |
-3331.180850 |
| 368 |
-2419.406128 |
|
494 |
-3338.432495 |
| 369 |
-2426.449891 |
|
495 |
-3346.058571 |
| 370 |
-2433.683009 |
|
496 |
-3353.311762 |
| 371 |
-2440.915149 |
|
497 |
-3360.564557 |
| 372 |
-2448.145557 |
|
498 |
-3368.187444 |
| 373 |
-2455.261852 |
|
499 |
-3375.440662 |
| 374 |
-2462.567918 |
|
500 |
-3382.693487 |
| 375 |
-2470.032175 |
|
501 |
-3389.946441 |
| 376 |
-2477.339088 |
|
502 |
-3397.196422 |
| 377 |
-2485.115011 |
|
503 |
-3404.627600 |
| 378 |
-2492.443691 |
|
504 |
-3412.477434 |
| 379 |
-2499.684891 |
|
505 |
-3419.730528 |
| 380 |
-2507.480023 |
|
506 |
-3427.687517 |
| 381 |
-2515.387833 |
|
507 |
-3435.687722 |
| 382 |
-2522.629194 |
|
508 |
-3442.940773 |
| 383 |
-2529.870662 |
|
509 |
-3450.193949 |
| 384 |
-2537.103074 |
|
510 |
-3457.807978 |
| 385 |
-2544.335413 |
|
511 |
-3465.061048 |
| 386 |
-2551.565720 |
|
512 |
-3472.314244 |
| 387 |
-2558.796497 |
|
513 |
-3479.926793 |
| 388 |
-2565.793770 |
|
514 |
-3487.179880 |
| 389 |
-2573.024522 |
|
515 |
-3494.433094 |
| 390 |
-2580.021240 |
|
516 |
-3501.685912 |
| 391 |
-2587.251965 |
|
517 |
-3508.938736 |
| 392 |
-2593.731432 |
|
518 |
-3516.340448 |
| 393 |
-2600.322076 |
|
519 |
-3524.193917 |
| 394 |
-2607.564869 |
|
520 |
-3531.446857 |
| 395 |
-2614.796092 |
|
521 |
-3539.509777 |
| 396 |
-2622.026782 |
|
522 |
-3547.397239 |
| 397 |
-2629.283637 |
|
523 |
-3554.650103 |
| 398 |
-2636.566153 |
|
524 |
-3561.903096 |
| 399 |
-2644.371470 |
|
525 |
-3569.515910 |
| 400 |
-2651.675335 |
|
526 |
-3576.768781 |
| 401 |
-2659.459309 |
|
527 |
-3584.021780 |
| 402 |
-2666.784339 |
|
528 |
-3591.632543 |
| 403 |
-2674.029018 |
|
529 |
-3598.885418 |
| 404 |
-2681.814373 |
|
530 |
-3606.138371 |
| 405 |
-2689.713734 |
|
531 |
-3613.747101 |
| 406 |
-2696.958552 |
|
532 |
-3620.999928 |
| 407 |
-2704.203470 |
|
533 |
-3629.299922 |
| 408 |
-2711.448516 |
|
534 |
-3637.063974 |
| 409 |
-2718.677721 |
|
535 |
-3644.316423 |
| 410 |
-2725.907421 |
|
536 |
-3651.941851 |
| 411 |
-2733.137599 |
|
537 |
-3659.821328 |
| 412 |
-2740.133627 |
|
538 |
-3668.751274 |
| 413 |
-2747.363766 |
|
539 |
-3676.488957 |
| 414 |
-2754.359151 |
|
540 |
-3683.741345 |
| 415 |
-2761.589267 |
|
541 |
-3691.231414 |
| 416 |
-2768.583569 |
|
542 |
-3699.227269 |
| 417 |
-2775.814036 |
|
543 |
-3708.210901 |
| 418 |
-2782.294090 |
|
544 |
-3715.921820 |
| 419 |
-2789.103123 |
|
545 |
-3723.174136 |
| 420 |
-2796.332973 |
|
546 |
-3730.692217 |
| 421 |
-2803.561840 |
|
547 |
-3738.680646 |
| 422 |
-2810.822287 |
|
548 |
-3747.679419 |
| 423 |
-2818.620347 |
|
549 |
-3755.363288 |
| 424 |
-2825.919312 |
|
550 |
-3762.615476 |
| 425 |
-2833.695861 |
|
551 |
-3769.867806 |
| 426 |
-2841.015818 |
|
552 |
-3777.120251 |
| 427 |
-2848.263899 |
|
553 |
-3784.372705 |
| 428 |
-2856.041341 |
|
554 |
-3791.625165 |
| 429 |
-2863.931336 |
|
555 |
-3798.877759 |
| 430 |
-2871.179553 |
|
556 |
-3806.130231 |
| 431 |
-2878.427881 |
|
557 |
-3813.382820 |
| 432 |
-2885.673325 |
|
558 |
-3820.635415 |
| 433 |
-2892.918777 |
|
559 |
-3827.888029 |
| 434 |
-2900.147182 |
|
560 |
-3835.140761 |
| 435 |
-2907.376080 |
|
561 |
-3842.393626 |
|
Global minima of LJN for N=2-150.
Global minima of LJN 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 |
|
|
|
C2v |
-409.083517 |
Doye1 |
|
|
D3h |
-3.000000 |
|
|
|
Cs |
-414.794401 |
Wales/Barron/Leary1 |
|
|
Td |
-6.000000 |
|
|
|
C2v |
-421.810897 |
Northby |
|
|
D3h |
-9.103852 |
Hoare |
|
|
Cs |
-428.083564 |
Northby |
|
|
Oh |
-12.712062 |
Hoare |
|
|
C2v |
-434.343643 |
Northby |
|
|
D5h |
-16.505384 |
Hoare |
|
|
C1 |
-440.550425 |
Northby |
|
|
Cs |
-19.821489 |
Hoare |
|
|
C2v |
-446.924094 |
Northby |
|
|
C2v |
-24.113360 |
Hoare |
|
|
C1 |
-452.657214 |
Northby |
|
|
C3v |
-28.422532 |
Hoare |
|
|
C3v |
-459.055799 |
Northby |
|
|
C2v |
-32.765970 |
Hoare |
|
|
C1 |
-465.384493 |
Northby |
|
|
C5v |
-37.967600 |
Hoare |
|
|
Cs |
-472.098165 |
Northby |
|
|
Ih |
-44.326801 |
Hoare |
|
|
Cs |
-479.032630 |
Deaven |
|
|
C3v |
-47.845157 |
Hoare |
|
|
C3v |
-486.053911 |
Northby |
|
|
C2v |
-52.322627 |
Hoare |
|
|
Cs |
-492.433908 |
Northby |
|
|
Cs |
-56.815742 |
Hoare |
|
|
Cs |
-498.811060 |
Northby |
|
|
C2 |
-61.317995 |
Freeman |
|
|
C3v |
-505.185309 |
Northby |
|
|
C5v |
-66.530949 |
Hoare |
|
|
C1 |
-510.877688 |
Northby |
|
|
D5h |
-72.659782 |
Hoare |
|
|
C1 |
-517.264131 |
Northby |
|
|
C2v |
-77.177043 |
Hoare |
|
|
C1 |
-523.640211 |
Northby |
|
|
C2v |
-81.684571 |
Hoare |
|
|
C1 |
-529.879146 |
Northby |
|
|
Cs |
-86.809782 |
Northby |
|
|
C1 |
-536.681383 |
Northby |
|
|
D3h |
-92.844472 |
Farges |
|
|
Td |
-543.665361 |
Leary2 |
|
|
Cs |
-97.348815 |
Wille |
|
|
C2v |
-550.666526 |
Northby |
|
|
Cs |
-102.372663 |
Hoare |
|
|
Cs |
-557.039820 |
Northby |
|
|
Td |
-108.315616 |
Hoare |
|
|
C2v |
-563.411308 |
Northby |
|
|
C2v |
-112.873584 |
Northby |
|
|
C2v |
-569.363652 |
Doye2 |
|
|
Cs |
-117.822402 |
Northby |
|
|
Cs |
-575.766131 |
Doye2 |
|
|
D3h |
-123.587371 |
Hoare |
|
|
C2v |
-582.086642 |
Doye2 |
|
|
C2v |
-128.286571 |
Northby |
|
|
C1 |
-588.266501 |
Northby |
|
|
Cs |
-133.586422 |
Northby |
|
|
C1 |
-595.061072 |
Northby |
|
|
C2v |
-139.635524 |
Northby |
|
|
Cs |
-602.007110 |
Wales/Barron/Leary1 |
|
|
Cs |
-144.842719 |
Northby |
|
|
Cs |
-609.033011 |
Northby |
|
|
C2v |
-150.044528 |
Northby |
|
|
C1 |
-615.411166 |
Northby |
|
|
C1 |
-155.756643 |
Northby |
|
|
Cs |
-621.788224 |
Northby |
|
|
Cs |
-161.825363 |
Northby |
|
|
Cs |
-628.068416 |
Northby |
|
|
C1 |
-167.033672 |
Northby |
|
|
Cs |
-634.874626 |
Northby |
|
|
Oh |
-173.928427 |
Gomez/Pillardy/Doye1 |
|
|
Cs |
-641.794704 |
Barron/Leary1 |
|
|
C5v |
-180.033185 |
Northby |
|
|
Cs |
-648.833100 |
Northby |
|
|
Cs |
-185.249839 |
Northby |
|
|
C5v |
-655.756307 |
Barron/Leary1 |
|
|
Cs |
-190.536277 |
Northby |
|
|
C5v |
-662.809353 |
Northby |
|
|
Cs |
-196.277534 |
Northby |
|
|
C1 |
-668.282701 |
Northby |
|
|
Cs |
-202.364664 |
Northby |
|
|
Cs |
-674.769635 |
Northby |
|
|
C1 |
-207.688728 |
Northby |
|
|
Cs |
-681.419158 |
Northby |
|
|
C1 |
-213.784862 |
Northby |
|
|
C1 |
-687.021982 |
Northby |
|
|
C2v |
-220.680330 |
Northby |
|
|
C1 |
-693.819577 |
Northby |
|
|
C1 |
-226.012256 |
Northby |
|
|
C1 |
-700.939379 |
Northby |
|
|
Cs |
-232.199529 |
Northby |
|
|
Cs |
-707.802109 |
Northby |
|
|
C3v |
-239.091864 |
Northby |
|
|
Cs |
-714.920896 |
Northby |
|
|
Cs |
-244.549926 |
Northby |
|
|
Cs |
-721.303235 |
Northby |
|
|
C2v |
-251.253964 |
Northby |
|
|
C1 |
-727.349853 |
Northby |
|
|
C3v |
-258.229991 |
Northby |
|
|
C2v |
-734.479629 |
Northby |
|
|
C2v |
-265.203016 |
Northby |
|
|
C1 |
-741.332100 |
Northby |
|
|
C5v |
-272.208631 |
Northby |
|
|
Cs |
-748.460647 |
Northby |
|
|
Ih |
-279.248470 |
Hoare |
|
|
C1 |
-755.271073 |
Northby |
|
|
C3v |
-283.643105 |
Northby |
|
|
C2v |
-762.441558 |
Northby |
|
|
Cs |
-288.342625 |
Northby |
|
|
C1 |
-768.042203 |
Northby |
|
|
C3v |
-294.378148 |
Northby |
|
|
Cs |
-775.023203 |
Northby |
|
|
C2v |
-299.738070 |
Northby |
|
|
C3v |
-782.206157 |
Xue |
|
|
Cs |
-305.875476 |
Northby |
|
|
Ih |
-790.278120 |
Northby |
|
|
C2v |
-312.008896 |
Northby |
|
|
C5v |
-797.453259 |
Northby |
|
|
Cs |
-317.353901 |
Northby |
|
|
C2v |
-804.631473 |
Northby |
|
|
C1 |
-323.489734 |
Northby |
|
|
C3v |
-811.812780 |
Northby |
|
|
Cs |
-329.620147 |
Northby |
|
|
C2v |
-818.993848 |
Northby |
|
|
C2 |
-334.971532 |
Xue |
|
|
Cs |
-826.174676 |
Northby |
|
|
C1 |
-341.110599 |
Coleman/Xue |
|
|
C5v |
-833.358586 |
Northby |
|
|
Cs |
-347.252007 |
Northby |
|
|
Cs |
-840.538610 |
Northby |
|
|
C1 |
-353.394542 |
Northby |
|
|
C2v |
-847.721698 |
Northby |
|
|
C5v |
-359.882566 |
Wales/Barron/Leary1 |
|
|
C3v |
-854.904499 |
Northby |
|
|
C5v |
-366.892251 |
Northby |
|
|
C2v |
-862.087012 |
Northby |
|
|
C5v |
-373.349661 |
Northby |
|
|
C5v |
-869.272573 |
Northby |
|
|
Cs |
-378.637253 |
Coleman |
|
|
Ih |
-876.461207 |
Northby |
|
|
Cs |
-384.789377 |
Northby |
|
|
Cs |
-881.072971 |
Northby |
|
|
Cs |
-390.908500 |
Northby |
|
|
Cs |
-886.693405 |
Northby |
|
|
D5h |
-397.492331 |
Doye1 |
|
|
C3v |
-893.310258 |
Northby |
|
|
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)
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